| 1 | #######################################################################
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| 2 | #
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| 3 | # This file contains crystal structure data downloaded from the
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| 4 | # Cambridge Structural Database (CSD) hosted by the Cambridge
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| 5 | # Crystallographic Data Centre (CCDC).
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| 6 | #
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| 7 | # Full information about CCDC data access policies and citation
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| 8 | # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
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| 9 | #
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| 10 | # Audit and citation data items may have been added by the CCDC.
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| 11 | # Please retain this information to preserve the provenance of
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| 12 | # this file and to allow appropriate attribution of the data.
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| 13 | #
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| 14 | #######################################################################
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| 15 |
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| 16 | data_I
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| 17 | _audit_block_doi 10.5517/ccb0kb6
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| 18 | _database_code_depnum_ccdc_archive 'CCDC 298447'
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| 19 | loop_
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| 20 | _citation_id
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| 21 | _citation_doi
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| 22 | _citation_year
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| 23 | 1 10.1107/S1600536806002741 2006
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| 24 | _audit_update_record
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| 25 | ;
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| 26 | 2006-02-16 deposited with the CCDC.
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| 27 | 2018-11-08 downloaded from the CCDC.
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| 28 | ;
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| 29 | _audit_creation_method CRYSTALS_ver_12.82
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| 30 | _chemical_name_systematic trans-1,2-dimethyl-cyclohexane
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| 31 | _chemical_formula_moiety 'C8 H16'
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| 32 | _chemical_formula_sum 'C8 H16'
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| 33 | _chemical_formula_iupac 'C8 H16'
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| 34 | _chemical_formula_weight 112.22
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| 35 | _chemical_melting_point 184.994
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| 36 | _symmetry_cell_setting monoclinic
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| 37 | _symmetry_space_group_name_H-M 'P 21/n'
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| 38 | _symmetry_space_group_name_Hall ?
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| 39 | loop_
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| 40 | _symmetry_equiv_pos_as_xyz
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| 41 |
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| 42 | x,y,z
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| 43 | -x,-y,-z
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| 44 | -x+1/2,y+1/2,-z+1/2
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| 45 | x+1/2,-y+1/2,z+1/2
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| 46 |
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| 47 |
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| 48 | _cell_length_a 5.3403(4)
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| 49 |
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| 50 | _cell_length_b 19.4410(15)
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| 51 |
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| 52 | _cell_length_c 7.4446(7)
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| 53 |
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| 54 | _cell_angle_alpha 90
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| 55 |
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| 56 | _cell_angle_beta 92.378(4)
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| 57 |
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| 58 | _cell_angle_gamma 90
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| 59 |
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| 60 | _cell_volume 772.24(11)
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| 61 |
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| 62 | _cell_formula_units_Z 4
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| 63 |
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| 64 | _cell_measurement_reflns_used 1440
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| 65 |
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| 66 | _cell_measurement_theta_min 5
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| 67 |
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| 68 | _cell_measurement_theta_max 27
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| 69 |
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| 70 | _cell_measurement_temperature 150
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| 71 |
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| 72 | _exptl_crystal_description cylinder
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| 73 |
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| 74 | _exptl_crystal_colour colourless
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| 75 |
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| 76 | _exptl_crystal_size_max 1.00
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| 77 |
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| 78 | _exptl_crystal_size_rad 0.20
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| 79 |
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| 80 | _exptl_crystal_density_diffrn 0.965
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| 81 |
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| 82 | _exptl_crystal_density_meas ?
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| 83 |
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| 84 | _exptl_crystal_F_000 256
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| 85 |
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| 86 | _exptl_absorpt_coefficient_mu 0.053
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| 87 |
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| 88 | _exptl_absorpt_correction_type multi-scan
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| 89 |
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| 90 | _exptl_absorpt_process_details '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
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| 91 |
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| 92 | _exptl_absorpt_correction_T_min 0.86
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| 93 |
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| 94 | _exptl_absorpt_correction_T_max 0.97
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| 95 |
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| 96 | _diffrn_ambient_temperature 150
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| 97 |
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| 98 | _diffrn_radiation_type 'Mo K\a'
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| 99 |
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| 100 | _diffrn_radiation_wavelength 0.71073
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| 101 |
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| 102 | _diffrn_radiation_monochromator graphite
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| 103 |
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| 104 | _diffrn_measurement_device_type 'Nonius KappaCCD'
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| 105 |
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| 106 | _diffrn_measurement_method \w
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| 107 |
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| 108 | _diffrn_reflns_number 2938
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| 109 |
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| 110 | _diffrn_reflns_av_R_equivalents 0.039
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| 111 |
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| 112 | _diffrn_reflns_theta_min 5.233
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| 113 |
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| 114 | _diffrn_reflns_theta_max 27.385
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| 115 |
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| 116 | _diffrn_reflns_theta_full 25.194
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| 117 |
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| 118 | _diffrn_measured_fraction_theta_max 0.961
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| 119 |
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| 120 | _diffrn_measured_fraction_theta_full 0.975
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| 121 |
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| 122 | _diffrn_reflns_limit_h_min -6
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| 123 |
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| 124 | _diffrn_reflns_limit_h_max 6
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| 125 |
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| 126 | _diffrn_reflns_limit_k_min -25
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| 127 |
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| 128 | _diffrn_reflns_limit_k_max 22
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| 129 |
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| 130 | _diffrn_reflns_limit_l_min -9
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| 131 |
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| 132 | _diffrn_reflns_limit_l_max 9
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| 133 |
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| 134 | _diffrn_standards_number 0
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| 135 |
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| 136 | _diffrn_standards_interval_count ?
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| 137 |
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| 138 | _diffrn_standards_interval_time ?
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| 139 |
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| 140 | _diffrn_standards_decay_% ?
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| 141 |
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| 142 | _reflns_number_total 1679
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| 143 |
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| 144 | _reflns_number_gt 1677
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| 145 |
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| 146 | _reflns_threshold_expression I>-3\s(I)
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| 147 |
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| 148 | _refine_ls_structure_factor_coef Fsqd
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| 149 |
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| 150 | _refine_ls_matrix_type full
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| 151 |
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| 152 | _refine_ls_R_factor_all 0.0828
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| 153 |
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| 154 | _refine_ls_R_factor_gt 0.0828
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| 155 |
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| 156 | _refine_ls_wR_factor_all 0.1487
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| 157 |
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| 158 | _refine_ls_wR_factor_gt 0.1487
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| 159 |
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| 160 | _refine_ls_wR_factor_ref 0.1487
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| 161 |
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| 162 | _refine_ls_goodness_of_fit_ref 1.0063
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| 163 |
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| 164 | _refine_ls_number_reflns 1677
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| 165 |
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| 166 | _refine_ls_number_parameters 73
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| 167 |
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| 168 | _refine_ls_number_restraints 0
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| 169 |
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| 170 | _refine_ls_hydrogen_treatment constr
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| 171 |
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| 172 | _refine_ls_weighting_scheme calc
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| 173 |
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| 174 | _refine_ls_weighting_details
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| 175 | 'w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 0.29P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
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| 176 |
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| 177 | _atom_sites_solution_hydrogens geom
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| 178 |
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| 179 | _atom_sites_solution_primary direct
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| 180 |
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| 181 | _refine_ls_shift/su_max 0.003695
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| 182 |
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| 183 | _refine_diff_density_max 0.23
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| 184 |
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| 185 | _refine_diff_density_min -0.20
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| 186 |
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| 187 | _refine_ls_extinction_method none
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| 188 | loop_
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| 189 | _atom_type_symbol
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| 190 | _atom_type_scat_dispersion_real
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| 191 | _atom_type_scat_dispersion_imag
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| 192 | _atom_type_scat_source
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| 193 |
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| 194 | C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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| 195 | H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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| 196 |
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| 197 |
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| 198 | _computing_data_collection 'COLLECT (Nonius, 2001)'
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| 199 |
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| 200 | _computing_cell_refinement DENZO/SCALEPACK
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| 201 |
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| 202 | _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
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| 203 |
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| 204 | _computing_structure_solution 'SIR92 (Altomare <i>et al.</i>, 1994)'
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| 205 |
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| 206 | _computing_structure_refinement 'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
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| 207 |
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| 208 | _computing_molecular_graphics 'CAMERON (Watkin <i>et al.</i>, 1996)'
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| 209 |
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| 210 | _computing_publication_material CRYSTALS
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| 211 | loop_
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| 212 | _atom_site_label
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| 213 | _atom_site_fract_x
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| 214 | _atom_site_fract_y
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| 215 | _atom_site_fract_z
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| 216 | _atom_site_U_iso_or_equiv
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| 217 | _atom_site_adp_type
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| 218 | _atom_site_occupancy
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| 219 | _atom_site_disorder_assembly
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| 220 | _atom_site_disorder_group
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| 221 | _atom_site_type_symbol
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| 222 |
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| 223 | C1 0.7205(3) 0.10079(7) 0.29818(19) 0.0409 Uani 1.0000 . . C
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| 224 | C2 0.4530(3) 0.12850(7) 0.27380(19) 0.0393 Uani 1.0000 . . C
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| 225 | C3 0.4130(3) 0.18962(8) 0.39864(19) 0.0422 Uani 1.0000 . . C
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| 226 | C4 0.4752(3) 0.17273(8) 0.5957(2) 0.0445 Uani 1.0000 . . C
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| 227 | C5 0.7418(3) 0.14581(8) 0.6199(2) 0.0451 Uani 1.0000 . . C
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| 228 | C6 0.7843(3) 0.08472(8) 0.4962(2) 0.0431 Uani 1.0000 . . C
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| 229 | C7 0.3833(4) 0.14810(9) 0.0788(2) 0.0508 Uani 1.0000 . . C
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| 230 | C8 0.7683(4) 0.03765(9) 0.1821(2) 0.0532 Uani 1.0000 . . C
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| 231 | H11 0.8373 0.1384 0.2618 0.0482 Uiso 1.0000 . . H
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| 232 | H21 0.3394 0.0905 0.3103 0.0464 Uiso 1.0000 . . H
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| 233 | H31 0.5218 0.2279 0.3634 0.0510 Uiso 1.0000 . . H
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| 234 | H32 0.2359 0.2055 0.3837 0.0504 Uiso 1.0000 . . H
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| 235 | H41 0.4519 0.2148 0.6686 0.0539 Uiso 1.0000 . . H
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| 236 | H42 0.3575 0.1364 0.6321 0.0538 Uiso 1.0000 . . H
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| 237 | H51 0.7789 0.1322 0.7491 0.0538 Uiso 1.0000 . . H
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| 238 | H52 0.8556 0.1841 0.5909 0.0538 Uiso 1.0000 . . H
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| 239 | H61 0.9627 0.0704 0.5102 0.0513 Uiso 1.0000 . . H
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| 240 | H62 0.6790 0.0465 0.5304 0.0527 Uiso 1.0000 . . H
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| 241 | H71 0.2144 0.1700 0.0727 0.0746 Uiso 1.0000 . . H
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| 242 | H72 0.5042 0.1815 0.0397 0.0756 Uiso 1.0000 . . H
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| 243 | H73 0.3827 0.1069 0.0005 0.0756 Uiso 1.0000 . . H
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| 244 | H81 0.9407 0.0204 0.2094 0.0792 Uiso 1.0000 . . H
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| 245 | H82 0.7535 0.0497 0.0548 0.0792 Uiso 1.0000 . . H
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| 246 | H83 0.6466 0.0027 0.2082 0.0802 Uiso 1.0000 . . H
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| 247 |
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| 248 | loop_
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| 249 | _atom_site_aniso_label
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| 250 | _atom_site_aniso_U_11
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| 251 | _atom_site_aniso_U_22
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| 252 | _atom_site_aniso_U_33
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| 253 | _atom_site_aniso_U_12
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| 254 | _atom_site_aniso_U_13
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| 255 | _atom_site_aniso_U_23
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| 256 |
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| 257 | C1 0.0482(9) 0.0385(8) 0.0364(8) -0.0018(6) 0.0068(7) -0.0021(6)
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| 258 | C2 0.0477(9) 0.0398(8) 0.0307(7) -0.0016(6) 0.0032(6) -0.0001(6)
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| 259 | C3 0.0481(9) 0.0435(8) 0.0353(8) 0.0038(7) 0.0043(6) -0.0003(6)
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| 260 | C4 0.0514(10) 0.0502(9) 0.0323(8) 0.0010(7) 0.0046(7) -0.0044(7)
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| 261 | C5 0.0514(10) 0.0507(9) 0.0331(8) -0.0014(7) 0.0013(6) -0.0031(7)
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| 262 | C6 0.0463(9) 0.0419(8) 0.0408(9) 0.0008(7) -0.0001(7) 0.0004(6)
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| 263 | C7 0.0678(11) 0.0524(9) 0.0320(8) 0.0048(8) 0.0011(7) 0.0008(7)
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| 264 | C8 0.0616(11) 0.0515(10) 0.0466(9) 0.0075(8) 0.0029(8) -0.0104(8)
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| 265 |
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| 266 | loop_
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| 267 | _geom_bond_atom_site_label_1
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| 268 | _geom_bond_atom_site_label_2
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| 269 | _geom_bond_site_symmetry_1
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| 270 | _geom_bond_site_symmetry_2
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| 271 | _geom_bond_distance
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| 272 | _geom_bond_publ_flag
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| 273 |
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| 274 | C1 C2 . . 1.531(2) yes
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| 275 | C1 C6 . . 1.531(2) yes
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| 276 | C1 C8 . . 1.529(2) yes
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| 277 | C1 H11 . . 1.005 no
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| 278 | C2 C3 . . 1.529(2) yes
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| 279 | C2 C7 . . 1.531(2) yes
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| 280 | C2 H21 . . 1.001 no
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| 281 | C3 C4 . . 1.526(2) yes
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| 282 | C3 H31 . . 0.986 no
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| 283 | C3 H32 . . 0.997 no
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| 284 | C4 C5 . . 1.521(2) yes
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| 285 | C4 H41 . . 0.992 no
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| 286 | C4 H42 . . 0.990 no
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| 287 | C5 C6 . . 1.526(2) yes
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| 288 | C5 H51 . . 1.009 no
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| 289 | C5 H52 . . 0.990 no
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| 290 | C6 H61 . . 0.994 no
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| 291 | C6 H62 . . 0.972 no
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| 292 | C7 H71 . . 0.997 no
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| 293 | C7 H72 . . 0.969 no
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| 294 | C7 H73 . . 0.991 no
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| 295 | C8 H81 . . 0.993 no
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| 296 | C8 H82 . . 0.977 no
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| 297 | C8 H83 . . 0.966 no
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| 298 |
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| 299 | loop_
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| 300 | _geom_angle_atom_site_label_1
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| 301 | _geom_angle_atom_site_label_2
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| 302 | _geom_angle_atom_site_label_3
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| 303 | _geom_angle_site_symmetry_1
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| 304 | _geom_angle_site_symmetry_2
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| 305 | _geom_angle_site_symmetry_3
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| 306 | _geom_angle
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| 307 | _geom_angle_publ_flag
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| 308 |
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| 309 | C2 C1 C6 . . . 110.81(12) yes
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| 310 | C2 C1 C8 . . . 113.12(13) yes
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| 311 | C6 C1 C8 . . . 110.15(12) yes
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| 312 | C2 C1 H11 . . . 107.4 no
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| 313 | C6 C1 H11 . . . 107.0 no
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| 314 | C8 C1 H11 . . . 108.1 no
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| 315 | C1 C2 C3 . . . 110.76(12) yes
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| 316 | C1 C2 C7 . . . 112.87(12) yes
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| 317 | C3 C2 C7 . . . 110.38(12) yes
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| 318 | C1 C2 H21 . . . 106.3 no
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| 319 | C3 C2 H21 . . . 107.9 no
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| 320 | C7 C2 H21 . . . 108.4 no
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| 321 | C2 C3 C4 . . . 112.76(12) yes
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| 322 | C2 C3 H31 . . . 109.0 no
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| 323 | C4 C3 H31 . . . 108.1 no
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| 324 | C2 C3 H32 . . . 109.2 no
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| 325 | C4 C3 H32 . . . 109.9 no
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| 326 | H31 C3 H32 . . . 107.6 no
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| 327 | C3 C4 C5 . . . 110.67(12) yes
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| 328 | C3 C4 H41 . . . 108.7 no
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| 329 | C5 C4 H41 . . . 110.9 no
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| 330 | C3 C4 H42 . . . 107.5 no
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| 331 | C5 C4 H42 . . . 108.9 no
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| 332 | H41 C4 H42 . . . 110.1 no
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| 333 | C4 C5 C6 . . . 111.00(13) yes
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| 334 | C4 C5 H51 . . . 110.4 no
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| 335 | C6 C5 H51 . . . 110.1 no
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| 336 | C4 C5 H52 . . . 107.2 no
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| 337 | C6 C5 H52 . . . 110.2 no
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| 338 | H51 C5 H52 . . . 107.8 no
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| 339 | C1 C6 C5 . . . 112.93(12) yes
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| 340 | C1 C6 H61 . . . 109.4 no
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| 341 | C5 C6 H61 . . . 108.7 no
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| 342 | C1 C6 H62 . . . 107.5 no
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| 343 | C5 C6 H62 . . . 109.6 no
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| 344 | H61 C6 H62 . . . 108.7 no
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| 345 | C2 C7 H71 . . . 109.5 no
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| 346 | C2 C7 H72 . . . 108.2 no
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| 347 | H71 C7 H72 . . . 108.2 no
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| 348 | C2 C7 H73 . . . 110.6 no
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| 349 | H71 C7 H73 . . . 109.7 no
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| 350 | H72 C7 H73 . . . 110.5 no
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| 351 | C1 C8 H81 . . . 109.3 no
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| 352 | C1 C8 H82 . . . 110.3 no
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| 353 | H81 C8 H82 . . . 108.5 no
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| 354 | C1 C8 H83 . . . 108.8 no
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| 355 | H81 C8 H83 . . . 110.3 no
|
|---|
| 356 | H82 C8 H83 . . . 109.7 no
|
|---|
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