#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003345.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_2003345 loop_ _publ_author_name 'Freeman, F.' 'Lu, H.' 'Ziller, J. W.' 'Rodriguez, E.' _publ_section_title ; 3-Benzyl-5-phenyl-2-p-tolylthiophene ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 657 _journal_page_last 659 _journal_paper_doi 10.1107/S0108270194007833 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C24 H20 S' _chemical_formula_weight 340.5 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 91.474(12) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.9314(8) _cell_length_b 18.920(3) _cell_length_c 15.866(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 168 _cell_measurement_theta_max 14.0 _cell_measurement_theta_min 10.0 _cell_volume 1779.9(4) _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \q-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0094 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 3587 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.176 _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.270 _exptl_crystal_description Prism _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.33 _refine_diff_density_max 0.36 _refine_diff_density_min -0.25 _refine_ls_extinction_coef 0.0008(2) _refine_ls_extinction_method 'See text' _refine_ls_goodness_of_fit_obs 2.23 _refine_ls_hydrogen_treatment 'H atom treatment: see text' _refine_ls_number_parameters 227 _refine_ls_number_reflns 2749 _refine_ls_R_factor_obs 0.043 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F^2^ _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0003F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.055 _reflns_number_observed 2749 _reflns_number_total 2984 _reflns_observed_criterion F>3\s(F) _cod_data_source_file hh1053.cif _cod_data_source_block hh1053a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^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)+0.0003F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2003345 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,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 S(1) .0703(1) .8390(1) .6458(1) .0243(2) C(2) .1693(3) .9134(1) .6988(1) .0225(6) C(3) .0757(8) .9738(1) .6659(1) .0227(6) C(4) -.0801(3) .9592(1) .5983(1) .0248(7) C(5) -.1023(3) .8889(1) .5794(1) .0238(6) C(6) .3287(3) .9055(1) .7711(1) .0226(6) C(7) .5338(4) .8696(1) .7635(1) .0252(7) C(8) .6809(4) .8626(1) .8321(1) .0281(7) C(9) .6291(4) .8901(1) .9107(1) .0279(7) C(10) .4235(4) .9248(1) .9184(1) .0278(7) C(11) .2767(4) .9332(1) .8500(1) .0258(7) C(12) .7898(4) .8817(2) .9855(2) .0417(9) C(13) .1422(4) 1.0477(1) .6932(1) .0261(7) C(14) -.0119(4) 1.0849(1) .7539(1) .0227(6) C(15) .0516(4) 1.1513(1) .7848(1) .0290(7) C(16) -.0819(4) 1.1873(1) .8408(1) .0320(7) C(17) -.2828(4) 1.1577(1) .8669(1) .0319(8) C(18) -.3470(4) 1.0924(1) .8364(1) .0318(7) C(19) -.2121(4) 1.0560(1) .7807(1) .0270(7) C(20) -.2488(4) .8568(1) .5137(1) .0235(6) C(21) -.1798(4) .7985(1) .4665(1) .0263(7) C(22) -.3157(4) .7720(1) .4017(1) .0316(7) C(23) -.5222(4) .8033(1) .3823(2) .0350(8) C(24) -.5948(4) .8598(1) .4299(2) .0326(7) C(25) -.4606(4) .8863(1) .4954(1) .0279(7) H(4A) -.1622 .9955 .5685 ? H(7A) .5726 .8497 .7102 ? H(8A) .8215 .8384 .8254 ? H(10A) .3829 .9433 .9723 ? H(11A) .1377 .9583 .8567 ? H(12A) .7269 .9038 1.0340 ? H(12B) .8135 .8324 .9966 ? H(12C) .9313 .9037 .9733 ? H(13A) .1527 1.0764 .6436 ? H(13B) .2902 1.0454 .7190 ? H(15A) .1896 1.1723 .7668 ? H(16A) -.0354 1.2328 .8618 ? H(17A) -.3758 1.1825 .9058 ? H(18A) -.4862 1.0718 .8538 ? H(19A) -.2583 1.0103 .7606 ? H(21A) -.0369 .7766 .4793 ? H(22A) -.2669 .7318 .3701 ? H(23A) -.6140 .7858 .3361 ? H(24A) -.7392 .8808 .4174 ? H(25A) -.5135 .9251 .5284 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(2) S(1) C(5) 92.30(10) yes S(1) C(2) C(6) 119.8(2) yes C(2) C(3) C(4) 112.0(2) yes C(4) C(3) C(13) 123.7(2) yes S(1) C(5) C(4) 110.2(2) yes C(4) C(5) C(20) 127.4(2) yes C(2) C(6) C(11) 120.4(2) yes C(6) C(7) C(8) 120.7(2) yes C(8) C(9) C(10) 118.0(2) yes C(10) C(9) C(12) 121.1(2) yes C(6) C(11) C(10) 120.7(2) yes C(13) C(14) C(15) 118.6(2) yes C(15) C(14) C(19) 118.3(2) yes C(15) C(16) C(17) 120.1(2) yes C(17) C(18) C(19) 120.6(2) yes C(5) C(20) C(21) 121.9(2) yes C(21) C(20) C(25) 118.5(2) yes C(21) C(22) C(23) 120.3(2) yes C(23) C(24) C(25) 120.5(2) yes S(1) C(2) C(3) 111.3(2) yes C(3) C(2) C(6) 128.9(2) yes C(2) C(3) C(13) 124.1(2) yes C(3) C(4) C(5) 114.2(2) yes S(1) C(5) C(20) 122.4(2) yes C(2) C(6) C(7) 121.6(2) yes C(7) C(6) C(11) 118.1(2) yes C(7) C(8) C(9) 121.3(2) yes C(8) C(9) C(12) 120.9(2) yes C(9) C(10) C(11) 121.3(2) yes C(3) C(13) C(14) 117.0(2) yes C(13) C(14) C(19) 123.1(2) yes C(14) C(15) C(16) 121.0(2) yes C(16) C(17) C(18) 119.3(2) yes C(14) C(19) C(18) 120.8(2) yes C(5) C(20) C(25) 119.6(2) yes C(20) C(21) C(22) 120.6(2) yes C(22) C(23) C(24) 119.6(2) yes C(20) C(25) C(24) 120.5(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S(1) C(2) 1.735(2) yes C(2) C(3) 1.368(3) yes C(3) C(4) 1.424(3) yes C(4) C(5) 1.368(3) yes C(6) C(7) 1.401(3) yes C(7) C(8) 1.384(3) yes C(9) C(10) 1.393(3) yes C(10) C(11) 1.384(3) yes C(14) C(15) 1.397(3) yes C(15) C(16) 1.385(3) yes C(17) C(18) 1.377(3) yes C(20) C(21) 1.401(3) yes C(21) C(22) 1.384(3) yes C(23) C(24) 1.385(3) yes S(1) C(5) 1.731(2) yes C(2) C(6) 1.475(3) yes C(3) C(13) 1.513(3) yes C(5) C(20) 1.471(3) yes C(6) C(11) 1.398(3) yes C(8) C(9) 1.392(3) yes C(9) C(12) 1.511(3) yes C(13) C(14) 1.518(3) yes C(14) C(19) 1.384(3) yes C(16) C(17) 1.390(3) yes C(18) C(19) 1.390(3) yes C(20) C(25) 1.398(3) yes C(22) C(23) 1.388(3) yes C(24) C(25) 1.387(3) yes