#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003772.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003772 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1667 _journal_page_last 1670 _publ_section_title ; \a-(2,3,5,6-Tetrachlorophenyl)-\a-(3-thienyl)acetonitrile and \a-(3-Methoxyphenyl)-\a-(2,3,4,5,6-pentachlorophenyl)acetonitrile ; _chemical_formula_sum 'C12 H5 Cl4 N S' _chemical_formula_weight 337.03 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 9.288(2) _cell_length_b 10.809(2) _cell_length_c 13.379(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.91(1) _cell_angle_gamma 90.00 _cell_volume 1318.9(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.697 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 1.033 _cell_measurement_temperature 293(2) _exptl_crystal_description plates _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'R3m/V' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.795 _exptl_absorpt_correction_T_max 0.936 _diffrn_reflns_number 2794 _reflns_number_total 2619 _reflns_number_observed 2062 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_theta_max 26.06 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.043 _refine_ls_wR_factor_obs 0.114 _refine_ls_wR_factor_all 0.131 _refine_ls_goodness_of_fit_obs 1.079 _refine_ls_goodness_of_fit_all 1.036 _refine_ls_number_reflns 2448 _refine_ls_number_parameters 164 _refine_ls_hydrogen_treatment refU _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0673P)^2^ + 0.9350P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.720 _refine_diff_density_min -0.384 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.1234 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1585 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl(2) 1 0.49429(10) 0.35142(8) 0.21653(7) 0.0604(3) Cl(3) 1 0.72619(9) 0.54436(10) 0.31357(9) 0.0705(3) Cl(5) 1 0.34530(10) 0.75150(8) 0.51244(6) 0.0569(2) Cl(6) 1 0.10363(8) 0.56620(7) 0.41431(6) 0.0486(2) C(1) 1 0.3052(3) 0.4685(2) 0.3157(2) 0.0363(6) C(2) 1 0.4474(3) 0.4627(3) 0.2958(2) 0.0415(6) C(3) 1 0.5526(3) 0.5471(3) 0.3410(2) 0.0457(7) C(4) 1 0.5205(3) 0.6351(3) 0.4068(2) 0.0453(7) H4 1 0.5919(3) 0.6913(3) 0.4362(2) 0.078(5) C(5) 1 0.3826(3) 0.6401(3) 0.4292(2) 0.0406(6) C(6) 1 0.2750(3) 0.5573(2) 0.3838(2) 0.0367(6) C(7) 1 0.1878(3) 0.3779(3) 0.2637(2) 0.0402(6) H7 1 0.2317(3) 0.3333(3) 0.2131(2) 0.078(5) C(8) 1 0.0592(3) 0.4414(3) 0.2065(2) 0.0445(7) N(9) 1 -0.0400(3) 0.4880(3) 0.1587(2) 0.0646(8) C(10) 1 0.1500(3) 0.2804(3) 0.3359(2) 0.0394(6) C(11) 1 0.0174(4) 0.2648(3) 0.3627(3) 0.0521(8) H11 1 -0.0647(4) 0.3128(3) 0.3378(3) 0.078(5) S(12) 1 0.01935(12) 0.14780(8) 0.44648(8) 0.0683(3) C(13) 1 0.1964(4) 0.1131(3) 0.4483(2) 0.0544(8) H13 1 0.2483(4) 0.0500(3) 0.4864(2) 0.078(5) C(14) 1 0.2540(4) 0.1945(3) 0.3834(2) 0.0500(7) H14 1 0.3502(4) 0.1915(3) 0.3732(2) 0.078(5) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cl(2) 0.0601(5) 0.0070(4) 0.0276(4) 0.0634(5) -0.0114(4) 0.0640(5) Cl(3) 0.0357(4) 0.0009(4) 0.0213(4) 0.0818(7) 0.0044(5) 0.0974(7) Cl(5) 0.0608(5) -0.0012(4) 0.0048(4) 0.0500(5) -0.0166(4) 0.0576(5) Cl(6) 0.0405(4) -0.0009(3) 0.0172(3) 0.0505(4) -0.0069(3) 0.0579(5) C(1) 0.0366(14) 0.0005(11) 0.0051(11) 0.0361(14) 0.0049(11) 0.0354(13) C(2) 0.0412(15) 0.0039(12) 0.0100(12) 0.043(2) 0.0050(12) 0.0413(15) C(3) 0.0301(13) -0.0010(12) 0.0054(12) 0.052(2) 0.0115(14) 0.054(2) C(4) 0.0383(15) -0.0044(12) 0.0006(12) 0.042(2) 0.0027(13) 0.052(2) C(5) 0.0429(15) -0.0005(12) 0.0024(12) 0.0369(14) 0.0011(12) 0.0399(14) C(6) 0.0337(13) -0.0010(11) 0.0057(11) 0.0384(14) 0.0050(11) 0.0375(14) C(7) 0.0412(15) -0.0035(12) 0.0062(11) 0.0421(15) -0.0037(12) 0.0369(14) C(8) 0.044(2) -0.0112(14) 0.0054(13) 0.046(2) 0.0042(13) 0.042(2) N(9) 0.053(2) -0.009(2) -0.0045(14) 0.075(2) 0.018(2) 0.059(2) C(10) 0.047(2) -0.0015(12) 0.0076(12) 0.0315(13) -0.0036(11) 0.0398(14) C(11) 0.053(2) 0.0031(14) 0.019(2) 0.042(2) 0.0086(15) 0.065(2) S(12) 0.0853(7) 0.0001(5) 0.0325(5) 0.0507(5) 0.0145(4) 0.0756(6) C(13) 0.064(2) 0.004(2) -0.009(2) 0.039(2) 0.0030(14) 0.052(2) C(14) 0.045(2) 0.0010(14) 0.0002(14) 0.043(2) -0.0019(14) 0.058(2)