#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/49/2104955.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_2104955 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 109.860(9) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.9021(14) _cell_length_b 7.6543(18) _cell_length_c 11.4225(11) _cell_measurement_reflns_used 1079 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 3 _cell_volume 814.3(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 0.730 _diffrn_measured_fraction_theta_max 0.693 _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 0.0866 _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 3792 _diffrn_reflns_reduction_process ; Merged with SORTAV R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 ; _diffrn_reflns_theta_full 11.634 _diffrn_reflns_theta_max 15.513 _diffrn_reflns_theta_min 1.590 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.568 _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 0.15 _refine_diff_density_min -0.15 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0360 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 625 _refine_ls_number_restraints 187 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0436 _refine_ls_shift/su_max 0.000227 _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: 12.9 -12.1 8.54 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0588 _refine_ls_wR_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.0470 _reflns_number_gt 625 _reflns_number_total 818 _reflns_threshold_expression I>2.0\s(I) _cod_data_source_file gw5012.cif _cod_data_source_block 2.2GPa _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 2104955 _cod_database_fobs_code 2104955 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 0.86321(17) 0.4528(3) 0.07419(14) 0.0332 Uani 1.0000 . . C C1 0.8877(2) 0.5103(4) 0.17949(17) 0.0243 Uani 1.0000 . . C C2 0.7776(2) 0.5166(4) 0.23946(18) 0.0241 Uani 1.0000 . . C C3 0.6331(2) 0.5105(4) 0.16595(19) 0.0287 Uani 1.0000 . . C C4 0.5292(2) 0.5445(5) 0.2173(2) 0.0339 Uani 1.0000 . . C C5 0.5684(2) 0.5827(4) 0.3421(2) 0.0334 Uani 1.0000 . . C C6 0.7100(2) 0.5844(4) 0.4168(2) 0.0280 Uani 1.0000 . . C C7 0.8177(2) 0.5480(4) 0.36758(18) 0.0235 Uani 1.0000 . . C C8 0.9737(2) 0.5381(4) 0.44335(17) 0.0243 Uani 1.0000 . . C C9 1.0652(2) 0.6194(4) 0.37746(18) 0.0217 Uani 1.0000 . . C C10 1.1873(2) 0.7198(4) 0.43661(18) 0.0252 Uani 1.0000 . . C C11 1.2678(2) 0.7872(4) 0.3705(2) 0.0286 Uani 1.0000 . . C C12 1.2275(2) 0.7619(4) 0.2434(2) 0.0289 Uani 1.0000 . . C C13 1.1055(2) 0.6697(4) 0.1819(2) 0.0265 Uani 1.0000 . . C C14 1.0231(2) 0.5986(4) 0.24753(18) 0.0213 Uani 1.0000 . . H H1 0.6065 0.4826 0.0800 0.0324 Uiso 1.0000 . . H H2 0.4307 0.5418 0.1669 0.0390 Uiso 1.0000 . . H H3 0.4962 0.6084 0.3771 0.0413 Uiso 1.0000 . . H H4 0.7348 0.6106 0.5028 0.0346 Uiso 1.0000 . . H H5 1.2148 0.7417 0.5235 0.0297 Uiso 1.0000 . . H H6 1.3523 0.8520 0.4125 0.0342 Uiso 1.0000 . . H H7 1.2845 0.8085 0.1986 0.0368 Uiso 1.0000 . . H H8 1.0769 0.6543 0.0944 0.0334 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 0.0427(12) 0.036(2) 0.0203(8) -0.0034(8) 0.0098(7) -0.0031(8) C1 0.0281(13) 0.025(3) 0.0176(11) 0.0018(10) 0.0052(8) 0.0034(11) C2 0.0279(11) 0.022(2) 0.0217(10) -0.0032(10) 0.0071(8) 0.0033(12) C3 0.0306(12) 0.024(3) 0.0264(12) -0.0039(11) 0.0029(8) 0.0024(13) C4 0.0246(14) 0.030(3) 0.0422(13) -0.0071(11) 0.0056(10) 0.0010(14) C5 0.0294(13) 0.031(3) 0.0429(13) 0.0026(12) 0.0163(10) 0.0023(15) C6 0.0325(12) 0.027(3) 0.0273(13) 0.0040(11) 0.0133(9) 0.0004(13) C7 0.0246(11) 0.022(2) 0.0237(10) -0.0021(11) 0.0076(8) 0.0002(12) C8 0.0256(12) 0.032(3) 0.0164(10) 0.0001(11) 0.0082(8) -0.0046(12) C9 0.0248(13) 0.020(2) 0.0205(10) 0.0047(9) 0.0081(8) 0.0018(12) C10 0.0284(14) 0.029(3) 0.0171(11) 0.0014(10) 0.0060(9) -0.0029(12) C11 0.0281(14) 0.029(3) 0.0284(11) 0.0014(11) 0.0092(9) 0.0036(13) C12 0.0289(14) 0.034(3) 0.0286(11) 0.0008(11) 0.0163(9) 0.0044(13) C13 0.0312(15) 0.030(3) 0.0227(12) 0.0040(10) 0.0143(9) -0.0001(12) C14 0.0230(13) 0.021(3) 0.0207(10) 0.0060(9) 0.0084(8) -0.0005(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 . . . 122.50(17) yes O1 C1 C14 . . . 121.78(17) yes C2 C1 C14 . . . 115.24(17) yes C1 C2 C3 . . . 119.35(16) yes C1 C2 C7 . . . 119.97(16) yes C3 C2 C7 . . . 120.30(16) yes C2 C3 C4 . . . 120.16(19) yes C2 C3 H1 . . . 119.9 no C4 C3 H1 . . . 119.9 no C3 C4 C5 . . . 119.71(19) yes C3 C4 H2 . . . 120.1 no C5 C4 H2 . . . 120.1 no C4 C5 C6 . . . 120.98(19) yes C4 C5 H3 . . . 119.5 no C6 C5 H3 . . . 119.5 no C5 C6 C7 . . . 120.57(18) yes C5 C6 H4 . . . 119.7 no C7 C6 H4 . . . 119.7 no C2 C7 C6 . . . 118.16(16) yes C2 C7 C8 . . . 117.84(16) yes C6 C7 C8 . . . 124.00(17) yes C7 C8 C8 . . 2_766 124.2(3) yes C7 C8 C9 . . . 111.79(17) yes C8 C8 C9 2_766 . . 124.0(2) yes C8 C9 C10 . . . 123.91(17) yes C8 C9 C14 . . . 118.09(17) yes C10 C9 C14 . . . 117.96(17) yes C9 C10 C11 . . . 120.66(18) yes C9 C10 H5 . . . 119.7 no C11 C10 H5 . . . 119.7 no C10 C11 C12 . . . 120.74(19) yes C10 C11 H6 . . . 119.6 no C12 C11 H6 . . . 119.6 no C11 C12 C13 . . . 119.99(19) yes C11 C12 H7 . . . 120.0 no C13 C12 H7 . . . 120.0 no C12 C13 C14 . . . 120.16(18) yes C12 C13 H8 . . . 119.9 no C14 C13 H8 . . . 119.9 no C1 C14 C9 . . . 120.04(16) yes C1 C14 C13 . . . 119.49(16) yes C9 C14 C13 . . . 120.38(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 . . 1.225(2) yes C1 C2 . . 1.473(3) yes C1 C14 . . 1.466(3) yes C2 C3 . . 1.392(3) yes C2 C7 . . 1.401(3) yes C3 C4 . . 1.371(3) yes C3 H1 . . 0.950 no C4 C5 . . 1.376(3) yes C4 H2 . . 0.950 no C5 C6 . . 1.372(3) yes C5 H3 . . 0.950 no C6 C7 . . 1.392(3) yes C6 H4 . . 0.950 no C7 C8 . . 1.494(3) yes C8 C8 . 2_766 1.352(4) yes C8 C9 . . 1.496(3) yes C9 C10 . . 1.399(3) yes C9 C14 . . 1.408(3) yes C10 C11 . . 1.371(3) yes C10 H5 . . 0.950 no C11 C12 . . 1.383(3) yes C11 H6 . . 0.950 no C12 C13 . . 1.369(3) yes C12 H7 . . 0.950 no C13 C14 . . 1.392(3) yes C13 H8 . . 0.950 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 67948