#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200727.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_2200727 loop_ _publ_author_name 'Nobuhiro Yasuda' 'Hidehiro Uekusa' 'Yuji Ohashi' _publ_section_title ; Styrene at 83K ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1189 _journal_page_last o1190 _journal_paper_doi 10.1107/S1600536801019237 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C8 H8' _chemical_formula_moiety 'C8 H8' _chemical_formula_sum 'C8 H8' _chemical_formula_weight 104.14 _chemical_melting_point 242.5 _chemical_name_common styrene _chemical_name_systematic ; styrene ; _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _audit_creation_method 'SHELXL-97 and manual editing' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 15.6757(12) _cell_length_b 10.4805(8) _cell_length_c 7.5277(6) _cell_measurement_reflns_used 11393 _cell_measurement_temperature 83(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 3.58 _cell_volume 1236.72(17) _computing_cell_refinement PROCESS-AUTO _computing_data_collection 'PROCESS-AUTO (Rigaku, 1998)' _computing_data_reduction 'TEXSAN (Rigaku, 1999)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1998)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 83(2) _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID Imaging Plate' _diffrn_measurement_method 'Oscillation Photograph' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku ratating anode Ultrax18' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .0594 _diffrn_reflns_av_sigmaI/netI .0257 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 11393 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 3.58 _exptl_absorpt_coefficient_mu .063 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.119 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylindrical _exptl_crystal_F_000 448 _exptl_crystal_size_max .3 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .3 _refine_diff_density_max .192 _refine_diff_density_min -.175 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 105 _refine_ls_number_reflns 1417 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all .0433 _refine_ls_R_factor_gt .0388 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.3865P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0986 _reflns_number_gt 1255 _reflns_number_total 1417 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ob6089.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_database_code 2200727 _cod_database_fobs_code 2200727 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' loop_ _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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .26525(6) .14911(9) .43547(12) .0207(2) Uani d . 1 . . C C2 .29626(7) .05101(10) .54433(13) .0223(2) Uani d . 1 . . C H2 .2578(8) -.0165(13) .5869(16) .027(3) Uiso d . 1 . . H C3 .38153(7) .04777(10) .59374(13) .0240(2) Uani d . 1 . . C H3 .4012(8) -.0209(13) .6708(18) .032(3) Uiso d . 1 . . H C4 .43785(7) .14117(10) .53422(13) .0246(3) Uani d . 1 . . C H4 .5000(9) .1371(12) .5685(17) .032(3) Uiso d . 1 . . H C5 .40803(7) .23798(10) .42473(13) .0243(2) Uani d . 1 . . C H5 .4473(8) .3053(13) .3816(17) .030(3) Uiso d . 1 . . H C6 .32249(7) .24176(10) .37636(13) .0228(2) Uani d . 1 . . C H6 .3008(8) .3108(12) .2991(17) .030(3) Uiso d . 1 . . H C7 .17514(6) .15764(11) .38098(13) .0249(3) Uani d . 1 . . C H7 .1623(8) .2238(13) .2928(19) .037(4) Uiso d . 1 . . H C8 .11121(7) .08637(11) .43922(15) .0302(3) Uani d . 1 . . C H8A .1176(9) .0218(15) .530(2) .042(4) Uiso d . 1 . . H H8B .0527(10) .1014(13) .3947(19) .042(4) Uiso d . 1 . . H 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 C1 .0229(5) .0243(5) .0150(4) .0031(4) .0006(3) -.0023(3) C2 .0258(5) .0233(5) .0177(4) .0027(4) .0018(4) .0000(4) C3 .0274(5) .0261(5) .0185(5) .0078(4) .0002(4) .0008(4) C4 .0224(5) .0310(6) .0205(5) .0055(4) .0000(4) -.0051(4) C5 .0251(5) .0271(5) .0206(5) -.0016(4) .0030(4) -.0031(4) C6 .0265(5) .0244(5) .0175(5) .0029(4) .0007(4) .0012(4) C7 .0247(5) .0288(6) .0212(5) .0047(4) -.0023(4) .0000(4) C8 .0248(5) .0336(6) .0322(6) .0016(4) -.0018(4) -.0033(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 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 C6 C1 C2 118.29(9) C6 C1 C7 119.05(9) C2 C1 C7 122.66(9) C3 C2 C1 120.57(10) C3 C2 H2 119.0(7) C1 C2 H2 120.4(7) C2 C3 C4 120.48(9) C2 C3 H3 118.9(7) C4 C3 H3 120.7(7) C5 C4 C3 119.44(10) C5 C4 H4 120.5(8) C3 C4 H4 120.0(7) C4 C5 C6 120.07(10) C4 C5 H5 120.4(7) C6 C5 H5 119.5(7) C5 C6 C1 121.14(10) C5 C6 H6 120.5(7) C1 C6 H6 118.4(7) C8 C7 C1 126.79(10) C8 C7 H7 117.8(8) C1 C7 H7 115.4(8) C7 C8 H8A 123.3(9) C7 C8 H8B 119.9(8) H8A C8 H8B 116.6(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 . 1.3951(14) yes C1 C2 . 1.4017(14) yes C1 C7 . 1.4737(14) yes C2 C3 . 1.3878(14) yes C2 H2 . .984(13) ? C3 C4 . 1.3922(16) yes C3 H3 . .974(14) ? C4 C5 . 1.3882(15) yes C4 H4 . 1.008(14) ? C5 C6 . 1.3901(14) yes C5 H5 . .991(13) ? C6 H6 . .989(13) ? C7 C8 . 1.3245(16) yes C7 H7 . .980(14) ? C8 H8A . .968(16) ? C8 H8B . .989(15) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 .95(14) ? C7 C1 C2 C3 -179.29(9) ? C1 C2 C3 C4 -.74(15) ? C2 C3 C4 C5 .02(15) ? C3 C4 C5 C6 .47(15) ? C4 C5 C6 C1 -.25(15) ? C2 C1 C6 C5 -.46(14) ? C7 C1 C6 C5 179.77(9) ? C6 C1 C7 C8 -172.42(11) ? C2 C1 C7 C8 7.82(17) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 7220 2 PubChem 7501