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1##############################################################################
2### ###
3### Electronic paper (Acta Crystallographica Section E) ###
4### ###
5##############################################################################
6# #
7# This CIF contains the data in a paper accepted for publication in Acta #
8# Crystallographica Section E. It conforms to the requirements of Notes #
9# for Authors for Section E, and has been peer reviewed under the auspices #
10# of the IUCr Commission on Journals. #
11# #
12# Full details of the Crystallographic Information File format #
13# are given in the paper "The Crystallographic Information File (CIF): #
14# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
15# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
16# #
17# The current version of the core CIF dictionary is obtainable from #
18# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. #
19# #
20# Software is freely available for graphical display of the structure(s) in #
21# this CIF. For information consult the CIF home page http://www.iucr.org/ #
22# cif/home.html #
23# #
24# This file may be used for bona fide research purposes within the #
25# scientific community so long as proper attribution is given to the journal #
26# article from which it was obtained. #
27# #
28##############################################################################
29
30data_global
31_audit_creation_method 'form.cif (version 2.0)'
32_journal_data_validation_number ?
33_journal_date_recd_electronic 2010-12-08
34_journal_date_accepted 2010-12-09
35_journal_name_full 'Acta Crystallographica, Section E'
36_journal_year 2011
37_journal_volume 67
38_journal_issue 1
39_journal_page_first o136
40_journal_page_last o136
41_journal_paper_category QO
42_journal_coeditor_code IS2642
43_publ_contact_author_name 'Prof. Fun, Hoong-Kun'
44_publ_contact_author_address
45;
46 X-ray Crystallography Unit
47 School of Physics
48 Universiti Sains Malaysia
49 11800 USM, Penang
50 MALAYSIA
51;
52_publ_contact_author_email 'hkfun@usm.my'
53_publ_contact_author_fax '604 6579150'
54_publ_contact_author_phone '604 6533652'
55_publ_section_title
56;
576-Methoxy-4-methyl-2<i>H</i>-chromen-2-one
58;
59loop_
60 _publ_author_name
61 _publ_author_footnote
62 _publ_author_address
63 'Hoong-Kun Fun'
64;
65 Thomson Reuters ResearcherID: A-3561-2009.
66;
67; X-ray Crystallography Unit
68 School of Physics
69 Universiti Sains Malaysia
70 11800 USM, Penang
71 Malaysia
72;
73 'Jia Hao Goh'
74;
75 Thomson Reuters ResearcherID: C-7576-2009.
76;
77;
78 X-ray Crystallography Unit
79 School of Physics
80 Universiti Sains Malaysia
81 11800 USM, Penang
82 Malaysia
83;
84 'Dongdong Wu' ?
85;
86 School of Chemistry and Chemical Engineering
87 Nanjing University
88 Nanjing 210093
89 People's Republic of China
90;
91 'Yan Zhang' ?
92;
93 School of Chemistry and Chemical Engineering
94 Nanjing University
95 Nanjing 210093
96 People's Republic of China
97;
98data_I
99_audit_creation_method SHELXL-97
100_chemical_name_systematic
101;
1026-Methoxy-4-methyl-2<i>H</i>-chromen-2-one
103;
104_chemical_name_common ?
105_chemical_formula_moiety 'C11 H10 O3'
106_chemical_formula_sum 'C11 H10 O3'
107_chemical_formula_iupac 'C11 H10 O3'
108_chemical_formula_weight 190.19
109_chemical_melting_point ?
110_symmetry_cell_setting triclinic
111_symmetry_space_group_name_H-M 'P -1'
112_symmetry_space_group_name_Hall '-P 1'
113loop_
114 _symmetry_equiv_pos_as_xyz
115 'x, y, z'
116 '-x, -y, -z'
117_cell_length_a 7.2554(2)
118_cell_length_b 8.0880(2)
119_cell_length_c 8.5450(2)
120_cell_angle_alpha 112.9880(10)
121_cell_angle_beta 90.2340(10)
122_cell_angle_gamma 93.8730(10)
123_cell_volume 460.31(2)
124_cell_formula_units_Z 2
125_cell_measurement_reflns_used 3241
126_cell_measurement_theta_min 2.59
127_cell_measurement_theta_max 29.99
128_cell_measurement_temperature 293(2)
129_exptl_crystal_description 'plate'
130_exptl_crystal_colour 'yellow'
131_exptl_crystal_size_max 0.396
132_exptl_crystal_size_mid 0.352
133_exptl_crystal_size_min 0.062
134_exptl_crystal_density_diffrn 1.372
135_exptl_crystal_density_meas ?
136_exptl_crystal_density_method 'not measured'
137_exptl_crystal_F_000 200
138_exptl_absorpt_coefficient_mu 0.100
139_exptl_absorpt_correction_type multi-scan
140_exptl_absorpt_process_details '(<i>SADABS</i>; Bruker, 2009)'
141_exptl_absorpt_correction_T_min 0.9615
142_exptl_absorpt_correction_T_max 0.9938
143_exptl_special_details
144;
145;
146_diffrn_ambient_temperature 293(2)
147_diffrn_radiation_type MoK\a
148_diffrn_radiation_wavelength 0.71073
149_diffrn_radiation_source 'fine-focus sealed tube'
150_diffrn_radiation_monochromator graphite
151_diffrn_measurement_device_type
152;
153Bruker SMART APEXII CCD area-detector
154;
155_diffrn_measurement_method '\f and \w'
156_diffrn_detector_area_resol_mean ?
157_diffrn_reflns_number 10271
158_diffrn_reflns_av_R_equivalents 0.0214
159_diffrn_reflns_av_sigmaI/netI 0.0260
160_diffrn_reflns_theta_min 2.59
161_diffrn_reflns_theta_max 30.57
162_diffrn_reflns_theta_full 30.57
163_diffrn_measured_fraction_theta_max 0.990
164_diffrn_measured_fraction_theta_full 0.990
165_diffrn_reflns_limit_h_min -10
166_diffrn_reflns_limit_h_max 10
167_diffrn_reflns_limit_k_min -11
168_diffrn_reflns_limit_k_max 11
169_diffrn_reflns_limit_l_min -11
170_diffrn_reflns_limit_l_max 12
171_diffrn_standards_number 0
172_diffrn_standards_interval_count .
173_diffrn_standards_interval_time .
174_diffrn_standards_decay_% ?
175_refine_special_details
176;
177 Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
178 goodness of fit S are based on F^2^, conventional R-factors R are based
179 on F, with F set to zero for negative F^2^. The threshold expression of
180 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
181 not relevant to the choice of reflections for refinement. R-factors based
182 on F^2^ are statistically about twice as large as those based on F, and R-
183 factors based on ALL data will be even larger.
184;
185_reflns_number_total 2793
186_reflns_number_gt 1675
187_reflns_threshold_expression I>2\s(I)
188_refine_ls_structure_factor_coef Fsqd
189_refine_ls_matrix_type full
190_refine_ls_R_factor_all 0.1056
191_refine_ls_R_factor_gt 0.0659
192_refine_ls_wR_factor_gt 0.1948
193_refine_ls_wR_factor_ref 0.2178
194_refine_ls_goodness_of_fit_ref 1.092
195_refine_ls_restrained_S_all 1.092
196_refine_ls_number_reflns 2793
197_refine_ls_number_parameters 129
198_refine_ls_number_restraints 0
199_refine_ls_hydrogen_treatment constr
200_refine_ls_weighting_scheme calc
201_refine_ls_weighting_details
202 'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.0860P] where P=(Fo^2^+2Fc^2^)/3'
203_atom_sites_solution_hydrogens geom
204_atom_sites_solution_primary direct
205_atom_sites_solution_secondary difmap
206_refine_ls_shift/su_max 0.000
207_refine_ls_shift/su_mean 0.000
208_refine_diff_density_max 0.698
209_refine_diff_density_min -0.196
210_refine_ls_extinction_method none
211_refine_ls_extinction_coef ?
212loop_
213 _atom_type_symbol
214 _atom_type_description
215 _atom_type_scat_dispersion_real
216 _atom_type_scat_dispersion_imag
217 _atom_type_scat_source
218 'C' 'C' 0.0033 0.0016
219 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
220 'H' 'H' 0.0000 0.0000
221 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
222 'O' 'O' 0.0106 0.0060
223 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
224_computing_data_collection 'APEX2 (Bruker, 2009)'
225_computing_cell_refinement 'SAINT (Bruker, 2009)'
226_computing_data_reduction 'SAINT (Bruker, 2009)'
227_computing_structure_solution 'SHELXTL (Sheldrick, 2008)'
228_computing_structure_refinement 'SHELXTL (Sheldrick, 2008)'
229_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
230_computing_publication_material
231;
232SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
233;
234loop_
235 _atom_site_type_symbol
236 _atom_site_label
237 _atom_site_fract_x
238 _atom_site_fract_y
239 _atom_site_fract_z
240 _atom_site_U_iso_or_equiv
241 _atom_site_adp_type
242 _atom_site_calc_flag
243 _atom_site_refinement_flags
244 _atom_site_occupancy
245 _atom_site_disorder_assembly
246 _atom_site_disorder_group
247 O O1 0.19469(16) 0.53037(17) 0.87871(16) 0.0508(4) Uani d . 1 . .
248 O O2 0.6197(2) 1.09931(18) 1.34611(17) 0.0638(4) Uani d . 1 . .
249 O O3 0.1468(2) 0.2933(2) 0.63843(19) 0.0679(5) Uani d . 1 . .
250 C C1 0.3087(2) 0.6718(2) 0.9894(2) 0.0417(4) Uani d . 1 . .
251 C C2 0.2327(3) 0.7819(3) 1.1396(2) 0.0512(5) Uani d . 1 . .
252 H H2A 0.1101 0.7603 1.1617 0.061 Uiso calc R 1 . .
253 C C3 0.3402(3) 0.9229(3) 1.2551(2) 0.0527(5) Uani d . 1 . .
254 H H3A 0.2901 0.9974 1.3559 0.063 Uiso calc R 1 . .
255 C C4 0.5250(3) 0.9555(2) 1.2222(2) 0.0472(4) Uani d . 1 . .
256 C C5 0.5999(2) 0.8469(2) 1.0726(2) 0.0438(4) Uani d . 1 . .
257 H H5A 0.7225 0.8696 1.0510 0.053 Uiso calc R 1 . .
258 C C6 0.4917(2) 0.7016(2) 0.9521(2) 0.0384(4) Uani d . 1 . .
259 C C7 0.5603(2) 0.5807(2) 0.7919(2) 0.0414(4) Uani d . 1 . .
260 C C8 0.4450(2) 0.4441(2) 0.6875(2) 0.0463(4) Uani d . 1 . .
261 H H8A 0.4895 0.3663 0.5851 0.056 Uiso calc R 1 . .
262 C C9 0.2564(3) 0.4127(2) 0.7264(2) 0.0475(4) Uani d . 1 . .
263 C C10 0.8119(3) 1.1270(3) 1.3272(3) 0.0695(6) Uani d . 1 . .
264 H H10C 0.8624 1.2287 1.4242 0.104 Uiso calc R 1 . .
265 H H10D 0.8317 1.1495 1.2260 0.104 Uiso calc R 1 . .
266 H H10A 0.8718 1.0217 1.3187 0.104 Uiso calc R 1 . .
267 C C11 0.7558(3) 0.6091(3) 0.7459(3) 0.0573(5) Uani d . 1 . .
268 H H11D 0.7824 0.5119 0.6419 0.086 Uiso calc R 1 . .
269 H H11A 0.8387 0.6128 0.8352 0.086 Uiso calc R 1 . .
270 H H11B 0.7713 0.7209 0.7311 0.086 Uiso calc R 1 . .
271loop_
272 _atom_site_aniso_label
273 _atom_site_aniso_U_11
274 _atom_site_aniso_U_22
275 _atom_site_aniso_U_33
276 _atom_site_aniso_U_12
277 _atom_site_aniso_U_13
278 _atom_site_aniso_U_23
279 O1 0.0352(6) 0.0577(8) 0.0514(8) 0.0001(5) 0.0021(5) 0.0132(6)
280 O2 0.0694(10) 0.0531(8) 0.0488(8) 0.0036(7) -0.0011(7) -0.0017(6)
281 O3 0.0523(8) 0.0717(9) 0.0622(9) -0.0130(7) -0.0092(7) 0.0103(8)
282 C1 0.0368(8) 0.0467(9) 0.0413(9) 0.0056(7) 0.0016(7) 0.0164(7)
283 C2 0.0411(9) 0.0600(11) 0.0516(11) 0.0141(8) 0.0130(8) 0.0193(9)
284 C3 0.0579(11) 0.0553(11) 0.0413(10) 0.0187(9) 0.0120(8) 0.0125(8)
285 C4 0.0541(11) 0.0434(9) 0.0394(9) 0.0087(8) -0.0003(8) 0.0104(7)
286 C5 0.0400(9) 0.0467(9) 0.0416(9) 0.0039(7) 0.0031(7) 0.0139(7)
287 C6 0.0362(8) 0.0418(8) 0.0367(8) 0.0073(6) 0.0023(6) 0.0141(7)
288 C7 0.0384(9) 0.0457(9) 0.0387(9) 0.0068(7) 0.0042(7) 0.0145(7)
289 C8 0.0461(10) 0.0480(9) 0.0388(9) 0.0059(7) 0.0031(7) 0.0102(7)
290 C9 0.0429(9) 0.0511(10) 0.0440(10) 0.0006(8) -0.0033(7) 0.0144(8)
291 C10 0.0654(14) 0.0596(12) 0.0646(14) -0.0073(10) -0.0111(11) 0.0060(10)
292 C11 0.0466(10) 0.0633(12) 0.0508(11) 0.0045(9) 0.0119(8) 0.0100(9)
293_geom_special_details
294;
295 All esds (except the esd in the dihedral angle between two l.s. planes)
296 are estimated using the full covariance matrix. The cell esds are taken
297 into account individually in the estimation of esds in distances, angles
298 and torsion angles; correlations between esds in cell parameters are only
299 used when they are defined by crystal symmetry. An approximate (isotropic)
300 treatment of cell esds is used for estimating esds involving l.s. planes.
301;
302loop_
303 _geom_bond_atom_site_label_1
304 _geom_bond_atom_site_label_2
305 _geom_bond_site_symmetry_2
306 _geom_bond_distance
307 _geom_bond_publ_flag
308 O1 C9 . 1.377(2) ?
309 O1 C1 . 1.381(2) ?
310 O2 C4 . 1.367(2) ?
311 O2 C10 . 1.417(3) ?
312 O3 C9 . 1.206(2) ?
313 C1 C2 . 1.387(2) ?
314 C1 C6 . 1.394(2) ?
315 C2 C3 . 1.370(3) ?
316 C2 H2A . 0.9300 ?
317 C3 C4 . 1.400(3) ?
318 C3 H3A . 0.9300 ?
319 C4 C5 . 1.376(2) ?
320 C5 C6 . 1.407(2) ?
321 C5 H5A . 0.9300 ?
322 C6 C7 . 1.450(2) ?
323 C7 C8 . 1.348(2) ?
324 C7 C11 . 1.500(2) ?
325 C8 C9 . 1.438(3) ?
326 C8 H8A . 0.9300 ?
327 C10 H10C . 0.9600 ?
328 C10 H10D . 0.9600 ?
329 C10 H10A . 0.9600 ?
330 C11 H11D . 0.9600 ?
331 C11 H11A . 0.9600 ?
332 C11 H11B . 0.9600 ?
333loop_
334 _geom_angle_atom_site_label_1
335 _geom_angle_atom_site_label_2
336 _geom_angle_atom_site_label_3
337 _geom_angle_site_symmetry_1
338 _geom_angle_site_symmetry_3
339 _geom_angle
340 _geom_angle_publ_flag
341 C9 O1 C1 . . 121.54(14) ?
342 C4 O2 C10 . . 117.77(15) ?
343 O1 C1 C2 . . 116.85(15) ?
344 O1 C1 C6 . . 121.51(15) ?
345 C2 C1 C6 . . 121.65(16) ?
346 C3 C2 C1 . . 119.36(17) ?
347 C3 C2 H2A . . 120.3 ?
348 C1 C2 H2A . . 120.3 ?
349 C2 C3 C4 . . 120.41(16) ?
350 C2 C3 H3A . . 119.8 ?
351 C4 C3 H3A . . 119.8 ?
352 O2 C4 C5 . . 124.24(17) ?
353 O2 C4 C3 . . 115.58(16) ?
354 C5 C4 C3 . . 120.18(17) ?
355 C4 C5 C6 . . 120.30(16) ?
356 C4 C5 H5A . . 119.8 ?
357 C6 C5 H5A . . 119.8 ?
358 C1 C6 C5 . . 118.10(15) ?
359 C1 C6 C7 . . 118.22(15) ?
360 C5 C6 C7 . . 123.68(15) ?
361 C8 C7 C6 . . 118.51(15) ?
362 C8 C7 C11 . . 121.52(15) ?
363 C6 C7 C11 . . 119.97(15) ?
364 C7 C8 C9 . . 123.28(16) ?
365 C7 C8 H8A . . 118.4 ?
366 C9 C8 H8A . . 118.4 ?
367 O3 C9 O1 . . 116.69(17) ?
368 O3 C9 C8 . . 126.37(18) ?
369 O1 C9 C8 . . 116.95(15) ?
370 O2 C10 H10C . . 109.5 ?
371 O2 C10 H10D . . 109.5 ?
372 H10C C10 H10D . . 109.5 ?
373 O2 C10 H10A . . 109.5 ?
374 H10C C10 H10A . . 109.5 ?
375 H10D C10 H10A . . 109.5 ?
376 C7 C11 H11D . . 109.5 ?
377 C7 C11 H11A . . 109.5 ?
378 H11D C11 H11A . . 109.5 ?
379 C7 C11 H11B . . 109.5 ?
380 H11D C11 H11B . . 109.5 ?
381 H11A C11 H11B . . 109.5 ?
382loop_
383 _geom_torsion_atom_site_label_1
384 _geom_torsion_atom_site_label_2
385 _geom_torsion_atom_site_label_3
386 _geom_torsion_atom_site_label_4
387 _geom_torsion_site_symmetry_1
388 _geom_torsion_site_symmetry_2
389 _geom_torsion_site_symmetry_3
390 _geom_torsion_site_symmetry_4
391 _geom_torsion
392 _geom_torsion_publ_flag
393 C9 O1 C1 C2 . . . . -179.81(14) ?
394 C9 O1 C1 C6 . . . . -0.2(3) ?
395 O1 C1 C2 C3 . . . . 179.14(15) ?
396 C6 C1 C2 C3 . . . . -0.4(3) ?
397 C1 C2 C3 C4 . . . . -0.1(3) ?
398 C10 O2 C4 C5 . . . . -6.8(3) ?
399 C10 O2 C4 C3 . . . . 173.65(17) ?
400 C2 C3 C4 O2 . . . . -179.84(16) ?
401 C2 C3 C4 C5 . . . . 0.6(3) ?
402 O2 C4 C5 C6 . . . . -179.97(15) ?
403 C3 C4 C5 C6 . . . . -0.4(3) ?
404 O1 C1 C6 C5 . . . . -178.98(14) ?
405 C2 C1 C6 C5 . . . . 0.6(3) ?
406 O1 C1 C6 C7 . . . . 0.7(2) ?
407 C2 C1 C6 C7 . . . . -179.76(15) ?
408 C4 C5 C6 C1 . . . . -0.1(3) ?
409 C4 C5 C6 C7 . . . . -179.79(14) ?
410 C1 C6 C7 C8 . . . . -0.8(2) ?
411 C5 C6 C7 C8 . . . . 178.89(15) ?
412 C1 C6 C7 C11 . . . . 179.31(16) ?
413 C5 C6 C7 C11 . . . . -1.0(3) ?
414 C6 C7 C8 C9 . . . . 0.4(3) ?
415 C11 C7 C8 C9 . . . . -179.67(17) ?
416 C1 O1 C9 O3 . . . . 179.91(15) ?
417 C1 O1 C9 C8 . . . . -0.2(3) ?
418 C7 C8 C9 O3 . . . . 179.99(18) ?
419 C7 C8 C9 O1 . . . . 0.1(3) ?
420loop_
421 _geom_hbond_atom_site_label_D
422 _geom_hbond_atom_site_label_H
423 _geom_hbond_atom_site_label_A
424 _geom_hbond_site_symmetry_A
425 _geom_hbond_distance_DH
426 _geom_hbond_distance_HA
427 _geom_hbond_distance_DA
428 _geom_hbond_angle_DHA
429 _geom_hbond_publ_flag
430 C8 H8A O2 1_544 0.93 2.56 3.471(2) 165 yes
431