#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101266.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_2101266 loop_ _publ_author_name 'Ogawa, K.' 'Harada, J.' 'Tomoda, S.' _publ_section_title ; Unusually short ethylene bond and large amplitude torsional motion of (E)-stilbenes in crystals. X-ray crystallographic study of `stiff' stilbenes ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 240 _journal_page_last 248 _journal_paper_doi 10.1107/S010876819400950X _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C10 H10' _chemical_formula_sum 'C20 H20' _chemical_formula_weight 260.38 _chemical_melting_point 461.0 _chemical_name_systematic ' (E)-5,5'-dimethyl-1,1'-biindanylidene' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method from_xtal_archive_file_using_CIFIO _cell_angle_alpha 90.00000 _cell_angle_beta 95.730(10) _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 21.710(2) _cell_length_b 8.553(2) _cell_length_c 7.528(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 120 _cell_measurement_theta_max 79.7 _cell_measurement_theta_min 77.0 _cell_volume 1390.9(5) _computing_cell_refinement MSC/AFC _computing_data_collection ; Rigaku AFC6A, MSC/AFC Diffractometer Control Software ; _computing_data_reduction xtal_DIFDAT_ADDREF_SORTRF _computing_molecular_graphics xtal_ORTEP _computing_publication_material xtal_BONDLA_CIFIO _computing_structure_refinement xtal_CRYLSQ _computing_structure_solution xtal_GENTAN _diffrn_ambient_temperature 120 _diffrn_measurement_device 'Rigaku AFC6A' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents .004 _diffrn_reflns_av_sigmaI/netI .004 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1112 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_reflns_theta_max 59.94 _diffrn_reflns_theta_min 4.09 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.49 _exptl_absorpt_correction_type none _exptl_absorpt_process_details 'Absorption correction not applied' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.243 _exptl_crystal_description rectangular _exptl_crystal_F_000 560 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max .243 _refine_diff_density_min -.324 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 _refine_ls_extinction_coef .00000 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.802 _refine_ls_goodness_of_fit_obs 2.904 _refine_ls_hydrogen_treatment 'no restraint' _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 131 _refine_ls_number_reflns 962 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .045 _refine_ls_R_factor_obs .043 _refine_ls_shift/esd_max .008 _refine_ls_shift/esd_mean .001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/(\s^2^(F)+0.0002F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .057 _refine_ls_wR_factor_obs .057 _reflns_number_observed 962 _reflns_number_total 1038 _reflns_observed_criterion refl_observed_if_Inet_>2.000_sigma(Inet) _[local]_cod_data_source_file as0668.cif _[local]_cod_data_source_block 5in120 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/(\s^2^(F)+0.0002F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1390.9(4) _cod_database_code 2101266 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z 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 .0187(8) .0130(8) .0149(8) .0000(6) .0007(6) -.0006(5) C2 .0181(8) .0134(8) .0196(8) -.0001(6) .0021(6) -.0006(6) C3 .0178(8) .0166(9) .0240(8) .0014(6) .0036(7) -.0009(6) C4 .0168(8) .0205(9) .0180(8) -.0005(6) .0018(6) .0001(6) C5 .0205(8) .0190(8) .0173(7) -.0030(6) .0006(6) .0007(6) C6 .0237(9) .0155(8) .0294(9) .0001(6) .0044(7) .0006(6) C7 .0189(9) .0148(8) .0293(9) .0007(6) .0053(7) .0005(6) C8 .0169(8) .0154(8) .0154(7) .0001(6) .0015(6) -.0001(6) C9 .0170(8) .0166(8) .0142(8) .0002(6) .0004(6) -.0004(6) C10 .0234(9) .0218(9) .0293(9) -.0049(7) .0041(7) .0024(7) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type C1 .47076(7) .4957(2) .5235(2) .0156(8) Uani C2 .42974(7) .6356(2) .5534(2) .0170(8) Uani C3 .36668(7) .5701(2) .5952(2) .0194(8) Uani C4 .33138(7) .2819(2) .6262(2) .0184(8) Uani C5 .34682(7) .1238(2) .6219(2) .0190(8) Uani C6 .40627(7) .0836(2) .5846(2) .0228(8) Uani C7 .44994(7) .1952(2) .5499(2) .0208(8) Uani C8 .43451(6) .3545(2) .5541(2) .0159(7) Uani C9 .37498(6) .3950(2) .5939(2) .0160(8) Uani C10 .30058(8) -.0017(2) .6549(2) .0247(9) Uani H21 .4504(8) .699(2) .654(2) .028(4) Uiso H22 .4239(7) .702(2) .450(2) .023(4) Uiso H31 .3544(8) .607(2) .717(2) .031(5) Uiso H32 .3329(8) .603(2) .502(2) .028(4) Uiso H4 .2886(8) .312(2) .651(2) .025(4) Uiso H6 .4178(9) -.027(2) .577(2) .029(5) Uiso H7 .4922(7) .159(2) .520(2) .020(4) Uiso H101 .3166(9) -.072(3) .756(3) .050(6) Uiso H102 .2600(10) .046(3) .683(3) .053(6) Uiso H103 .2900(9) -.068(3) .544(3) .057(6) Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .017 .009 'IntTabIV Tables 2.2B and 2.3.1' H 0 0 'IntTabIV Tables 2.2B and 2.3.1' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 -2 1 1 -2 -2 2 -1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle C2 C1 C8 . 107.00(10) C2 C1 C1 3_666 125.10(10) C8 C1 C1 3_666 128.00(10) C1 C2 C3 . 106.90(10) C1 C2 H21 . 108.0(10) C1 C2 H22 . 112.0(10) C3 C2 H21 . 112.0(10) C3 C2 H22 . 109.4(9) H21 C2 H22 . 108.0(10) C2 C3 C9 . 104.50(10) C2 C3 H31 . 112.5(9) C2 C3 H32 . 111.0(10) C9 C3 H31 . 111.0(10) C9 C3 H32 . 110.7(9) H31 C3 H32 . 108.0(10) C5 C4 C9 . 120.10(10) C5 C4 H4 . 119.0(10) C9 C4 H4 . 121.0(10) C4 C5 C6 . 118.30(10) C4 C5 C10 . 121.40(10) C6 C5 C10 . 120.30(10) C5 C6 C7 . 122.20(10) C5 C6 H6 . 120.0(10) C7 C6 H6 . 118.0(10) C6 C7 C8 . 119.60(10) C6 C7 H7 . 119.0(9) C8 C7 H7 . 121.4(9) C1 C8 C7 . 131.30(10) C1 C8 C9 . 110.50(10) C7 C8 C9 . 118.20(10) C3 C9 C4 . 127.20(10) C3 C9 C8 . 111.20(10) C4 C9 C8 . 121.60(10) C5 C10 H101 . 111.0(10) C5 C10 H102 . 111.0(10) C5 C10 H103 . 111.0(10) H101 C10 H102 . 109(2) H101 C10 H103 . 109(2) H102 C10 H103 . 105(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C2 . 1.521(2) C1 C8 . 1.472(2) C1 C1 3_666 1.354(2) C2 C3 . 1.540(2) C2 H21 . 1.00(2) C2 H22 . .96(2) C3 C9 . 1.508(2) C3 H31 . 1.03(2) C3 H32 . 1.00(2) C4 C5 . 1.395(2) C4 C9 . 1.392(2) C4 H4 . 1.00(2) C5 C6 . 1.391(2) C5 C10 . 1.507(2) C6 C7 . 1.389(2) C6 H6 . .98(2) C7 C8 . 1.404(2) C7 H7 . 1.01(2) C8 C9 . 1.399(2) C10 H101 . 1.00(2) C10 H102 . 1.00(2) C10 H103 . 1.02(2) 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_site_symmetry_1 _geom_torsion C8 C1 C2 C3 . -2.40(10) C8 C1 C2 H21 . 119.0(10) C8 C1 C2 H22 . -122.0(10) C1 C1 C2 C3 3_666 177.20(10) C1 C1 C2 H21 3_666 -61.0(10) C1 C1 C2 H22 3_666 57.0(10) C2 C1 C8 C7 . -177.90(10) C2 C1 C8 C9 . 1.90(10) C1 C1 C8 C7 3_666 2.5(2) C1 C1 C8 C9 3_666 -177.70(10) C1 C2 C3 C9 . 1.90(10) C1 C2 C3 H31 . 122.0(10) C1 C2 C3 H32 . -117.0(10) H21 C2 C3 C9 . -117.0(10) H21 C2 C3 H31 . 3.0(10) H21 C2 C3 H32 . 124.0(10) H22 C2 C3 C9 . 123.0(10) H22 C2 C3 H31 . -116.0(10) H22 C2 C3 H32 . 4.0(10) C2 C3 C9 C4 . 179.30(10) C2 C3 C9 C8 . -.80(10) H31 C3 C9 C4 . 58.0(10) H31 C3 C9 C8 . -122.0(10) H32 C3 C9 C4 . -61.0(10) H32 C3 C9 C8 . 119.0(10) C9 C4 C5 C6 . -.1(2) C9 C4 C5 C10 . -179.50(10) H4 C4 C5 C6 . 179.0(10) H4 C4 C5 C10 . .0(10) C5 C4 C9 C3 . -179.20(10) C5 C4 C9 C8 . .9(2) H4 C4 C9 C3 . 2.0(10) H4 C4 C9 C8 . -178.0(10) C4 C5 C6 C7 . -.8(2) C4 C5 C6 H6 . -178.0(10) C10 C5 C6 C7 . 178.70(10) C10 C5 C6 H6 . 2.0(10) C4 C5 C10 H101 . -123.0(10) C4 C5 C10 H102 . -2.0(10) C4 C5 C10 H103 . 115.0(10) C6 C5 C10 H101 . 57.0(10) C6 C5 C10 H102 . 179.0(10) C6 C5 C10 H103 . -64.0(10) C5 C6 C7 C8 . .8(2) C5 C6 C7 H7 . -178.0(10) H6 C6 C7 C8 . 178.0(10) H6 C6 C7 H7 . -1(2) C6 C7 C8 C1 . 179.90(10) C6 C7 C8 C9 . .1(2) H7 C7 C8 C1 . -1.0(10) H7 C7 C8 C9 . 179.0(10) C1 C8 C9 C3 . -.7(2) C1 C8 C9 C4 . 179.20(10) C7 C8 C9 C3 . 179.20(10) C7 C8 C9 C4 . -.9(2)