#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104954.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104954 loop_ _publ_author_name 'Johnstone, Russell D. L.' 'Allan, David' 'Lennie, Alistair' 'Pidcock, Elna' 'Valiente, Rafael' 'Rodr\'iguez, Fernando' 'Gonzalez, Jes\'us' 'Warren, John' 'Parsons, Simon' _publ_section_title ; The effect of pressure on the crystal structure of bianthrone ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 226 _journal_page_last 237 _journal_paper_doi 10.1107/S0108768111009657 _journal_volume 67 _journal_year 2011 _chemical_formula_moiety 'C28 H16 O2' _chemical_formula_sum 'C28 H16 O2' _chemical_formula_weight 384.43 _chemical_name_common Bianthrone _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 109.780(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.9825(11) _cell_length_b 7.8892(15) _cell_length_c 11.4879(9) _cell_measurement_reflns_used 991 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 4 _cell_volume 851.3(2) _computing_cell_refinement 'USER DEFINED CELL REFINEMENT' _computing_data_collection 'USER DEFINED DATA COLLECTION' _computing_data_reduction 'USER DEFINED DATA REDUCTION' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.717 _diffrn_measured_fraction_theta_max 0.697 _diffrn_measurement_device Unknown _diffrn_measurement_device_type Serial _diffrn_measurement_method \w _diffrn_radiation_monochromator silicon _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.47920 _diffrn_reflns_av_R_equivalents 0.0867 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4044 _diffrn_reflns_reduction_process ; Merged with SORTAV R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 ; _diffrn_reflns_theta_full 12.194 _diffrn_reflns_theta_max 15.435 _diffrn_reflns_theta_min 2.238 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.86 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 400 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.12 _refine_diff_density_min -0.13 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 644 _refine_ls_number_restraints 187 _refine_ls_R_factor_all 0.0674 _refine_ls_R_factor_gt 0.0446 _refine_ls_shift/su_max 0.000280 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 10.6 -10.4 5.69 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0614 _refine_ls_wR_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.0438 _reflns_number_gt 644 _reflns_number_total 852 _reflns_threshold_expression I>2.0\s(I) _cod_data_source_file gw5012.cif _cod_data_source_block 1.2GPa _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1698 2011-06-07 10:41:20Z adriana ; _cod_original_sg_symbol_H-M 'P 1 21/n 1 ' _cod_database_code 2104954 _cod_database_fobs_code 2104954 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.86692(17) 0.4527(3) 0.07791(13) 0.0397 Uani 1.0000 . . C C1 0.8906(2) 0.5083(4) 0.18235(16) 0.0266 Uani 1.0000 . . C C2 0.7805(2) 0.5147(4) 0.24152(17) 0.0272 Uani 1.0000 . . C C3 0.6372(2) 0.5081(4) 0.16861(18) 0.0344 Uani 1.0000 . . C C4 0.5339(2) 0.5399(5) 0.2190(2) 0.0388 Uani 1.0000 . . C C5 0.5720(2) 0.5803(4) 0.3428(2) 0.0385 Uani 1.0000 . . C C6 0.7131(2) 0.5842(4) 0.41712(18) 0.0329 Uani 1.0000 . . C C7 0.8197(2) 0.5461(4) 0.36861(16) 0.0248 Uani 1.0000 . . C C8 0.9743(2) 0.5382(4) 0.44409(15) 0.0243 Uani 1.0000 . . C C9 1.0648(2) 0.6191(4) 0.37900(16) 0.0262 Uani 1.0000 . . C C10 1.1844(2) 0.7159(4) 0.43727(18) 0.0291 Uani 1.0000 . . C C11 1.2648(2) 0.7829(4) 0.37240(19) 0.0326 Uani 1.0000 . . C C12 1.2272(2) 0.7545(4) 0.24690(19) 0.0341 Uani 1.0000 . . C C13 1.1078(2) 0.6637(4) 0.18575(17) 0.0317 Uani 1.0000 . . C C14 1.0253(2) 0.5946(4) 0.25055(16) 0.0239 Uani 1.0000 . . H H1 0.6111 0.4814 0.0832 0.0396 Uiso 1.0000 . . H H2 0.4363 0.5342 0.1690 0.0432 Uiso 1.0000 . . H H3 0.5002 0.6062 0.3771 0.0467 Uiso 1.0000 . . H H4 0.7377 0.6125 0.5022 0.0400 Uiso 1.0000 . . H H5 1.2114 0.7359 0.5237 0.0348 Uiso 1.0000 . . H H6 1.3465 0.8490 0.4141 0.0379 Uiso 1.0000 . . H H7 1.2849 0.7984 0.2029 0.0426 Uiso 1.0000 . . H H8 1.0806 0.6480 0.0988 0.0382 Uiso 1.0000 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0533(13) 0.043(2) 0.0218(8) -0.0043(9) 0.0116(7) -0.0038(8) C1 0.0380(13) 0.021(3) 0.0200(10) 0.0022(10) 0.0087(8) 0.0045(10) C2 0.0341(11) 0.021(3) 0.0249(10) -0.0024(10) 0.0078(8) 0.0039(11) C3 0.0360(12) 0.033(3) 0.0293(11) -0.0054(12) 0.0046(8) 0.0022(12) C4 0.0286(13) 0.033(3) 0.0497(12) -0.0058(11) 0.0070(9) 0.0011(14) C5 0.0313(12) 0.038(3) 0.0495(12) 0.0010(12) 0.0185(9) 0.0034(15) C6 0.0355(12) 0.032(3) 0.0336(12) 0.0041(11) 0.0148(8) 0.0023(13) C7 0.0322(11) 0.017(3) 0.0252(10) -0.0009(10) 0.0095(8) 0.0014(11) C8 0.0314(12) 0.023(3) 0.0194(9) -0.0001(10) 0.0099(8) -0.0036(11) C9 0.0284(13) 0.029(3) 0.0226(9) 0.0048(10) 0.0102(8) 0.0026(11) C10 0.0320(14) 0.031(3) 0.0244(11) 0.0037(10) 0.0093(8) 0.0009(11) C11 0.0292(14) 0.033(3) 0.0355(11) -0.0029(11) 0.0101(9) 0.0019(12) C12 0.0313(15) 0.042(3) 0.0356(10) 0.0005(10) 0.0198(9) 0.0036(12) C13 0.0338(15) 0.040(3) 0.0244(11) 0.0048(10) 0.0141(9) 0.0022(12) C14 0.0330(13) 0.015(3) 0.0232(9) 0.0062(9) 0.0096(8) 0.0048(11) loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 0.2156 0.0010 0.0010 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 0.0030 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 3.0485 2.2868 1.5463 0.8670 13.2771 5.7011 0.3239 32.9089 0.2508 0.0030 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 . . . 122.51(17) yes O1 C1 C14 . . . 121.69(17) yes C2 C1 C14 . . . 115.29(16) yes C1 C2 C3 . . . 119.68(16) yes C1 C2 C7 . . . 119.81(15) yes C3 C2 C7 . . . 120.13(17) yes C2 C3 C4 . . . 120.47(18) yes C2 C3 H1 . . . 119.7 no C4 C3 H1 . . . 119.8 no C3 C4 C5 . . . 119.68(18) yes C3 C4 H2 . . . 120.1 no C5 C4 H2 . . . 120.2 no C4 C5 C6 . . . 120.78(19) yes C4 C5 H3 . . . 119.6 no C6 C5 H3 . . . 119.6 no C5 C6 C7 . . . 120.45(18) yes C5 C6 H4 . . . 119.8 no C7 C6 H4 . . . 119.8 no C2 C7 C6 . . . 118.29(16) yes C2 C7 C8 . . . 117.90(16) yes C6 C7 C8 . . . 123.80(16) yes C7 C8 C8 . . 2_766 123.8(3) yes C7 C8 C9 . . . 111.83(16) yes C8 C8 C9 2_766 . . 124.4(2) yes C8 C9 C10 . . . 124.15(16) yes C8 C9 C14 . . . 117.62(17) yes C10 C9 C14 . . . 118.23(17) yes C9 C10 C11 . . . 121.13(17) yes C9 C10 H5 . . . 119.4 no C11 C10 H5 . . . 119.5 no C10 C11 C12 . . . 120.19(19) yes C10 C11 H6 . . . 119.8 no C12 C11 H6 . . . 120.0 no C11 C12 C13 . . . 120.29(18) yes C11 C12 H7 . . . 119.8 no C13 C12 H7 . . . 119.9 no C12 C13 C14 . . . 120.09(17) yes C12 C13 H8 . . . 119.9 no C14 C13 H8 . . . 120.0 no C1 C14 C9 . . . 120.17(15) yes C1 C14 C13 . . . 119.62(15) yes C9 C14 C13 . . . 120.01(17) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.223(2) yes C1 C2 . . 1.476(3) yes C1 C14 . . 1.474(3) yes C2 C3 . . 1.393(3) yes C2 C7 . . 1.400(3) yes C3 C4 . . 1.366(3) yes C3 H1 . . 0.950 no C4 C5 . . 1.378(3) yes C4 H2 . . 0.950 no C5 C6 . . 1.379(3) yes C5 H3 . . 0.950 no C6 C7 . . 1.391(3) yes C6 H4 . . 0.950 no C7 C8 . . 1.493(3) yes C8 C8 . 2_766 1.353(4) yes C8 C9 . . 1.497(3) yes C9 C10 . . 1.384(3) yes C9 C14 . . 1.406(2) yes C10 C11 . . 1.372(3) yes C10 H5 . . 0.950 no C11 C12 . . 1.380(3) yes C11 H6 . . 0.950 no C12 C13 . . 1.364(3) yes C12 H7 . . 0.950 no C13 C14 . . 1.394(3) yes C13 H8 . . 0.950 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 67948