#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003773.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_2003773 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _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 'C15 H8 Cl5 N O' _chemical_formula_weight 395.47 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.681(2) _cell_length_b 8.780(2) _cell_length_c 12.761(3) _cell_angle_alpha 100.24(2) _cell_angle_beta 99.65(2) _cell_angle_gamma 108.39(2) _cell_volume 780.2(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.683 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 8 _cell_measurement_theta_max 14 _exptl_absorpt_coefficient_mu 0.928 _cell_measurement_temperature 293(2) _exptl_crystal_description needles _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _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 0.880 _exptl_absorpt_correction_T_max 0.988 _diffrn_reflns_number 1841 _reflns_number_total 1679 _reflns_number_observed 882 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.042 _diffrn_reflns_theta_max 21 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _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 0.056 _refine_ls_wR_factor_obs 0.075 _refine_ls_wR_factor_all 0.105 _refine_ls_goodness_of_fit_obs 1.161 _refine_ls_goodness_of_fit_all 1.016 _refine_ls_number_reflns 1392 _refine_ls_number_parameters 200 _refine_ls_hydrogen_treatment refU _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(Fo^2^) + (0.0156P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.302 _refine_diff_density_min -0.312 _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 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.0060 '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 0.1317(4) 0.4144(3) 0.8622(2) 0.0468(8) Cl(3) 1 0.3504(4) 0.5960(3) 1.0992(2) 0.0480(8) Cl(4) 1 0.4258(4) 0.9697(3) 1.1845(2) 0.0451(8) Cl(5) 1 0.2778(4) 1.1601(3) 1.0301(2) 0.0397(7) Cl(6) 1 0.0383(3) 0.9755(3) 0.7965(2) 0.0360(7) C(1) 1 0.0950(12) 0.7027(11) 0.8381(7) 0.024(2) C(2) 1 0.1657(12) 0.6221(10) 0.9072(7) 0.029(2) C(3) 1 0.2661(12) 0.7029(12) 1.0144(7) 0.031(2) C(4) 1 0.3004(12) 0.8681(11) 1.0526(7) 0.027(3) C(5) 1 0.2306(12) 0.9545(10) 0.9842(7) 0.025(2) C(6) 1 0.1300(11) 0.8685(11) 0.8790(6) 0.020(2) C(7) 1 -0.0191(12) 0.6101(11) 0.7207(7) 0.030(3) H7 1 -0.0214(12) 0.4962(11) 0.7109(7) 0.040(10) C(8) 1 -0.2153(16) 0.6005(11) 0.7078(7) 0.034(3) N(9) 1 -0.3673(13) 0.5905(10) 0.6984(6) 0.050(3) C(10) 1 0.0690(13) 0.6778(10) 0.6321(7) 0.028(2) C(11) 1 -0.0335(13) 0.7204(10) 0.5490(7) 0.028(2) H11 1 -0.1573(13) 0.7123(10) 0.5486(7) 0.040(10) C(12) 1 0.0452(14) 0.7738(11) 0.4680(7) 0.032(2) C(13) 1 0.2318(15) 0.7911(11) 0.4681(9) 0.048(3) H13 1 0.2871(15) 0.8297(11) 0.4139(9) 0.040(10) C(14) 1 0.3324(14) 0.7487(11) 0.5520(9) 0.045(3) H14 1 0.4570(14) 0.7586(11) 0.5534(9) 0.040(10) C(15) 1 0.2538(13) 0.6930(10) 0.6321(8) 0.037(3) H15 1 0.3244(13) 0.6650(10) 0.6871(8) 0.040(10) O(16) 1 -0.0459(10) 0.8193(8) 0.3840(5) 0.055(2) C(17) 1 -0.2381(15) 0.7969(12) 0.3789(7) 0.059(3) H17A 1 -0.2878(15) 0.8325(12) 0.3174(7) 0.040(10) H17B 1 -0.2484(15) 0.8609(12) 0.4453(7) 0.040(10) H17C 1 -0.3086(15) 0.6818(12) 0.3705(7) 0.040(10) 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) 0.053(2) 0.0211(15) 0.001(2) 0.032(2) 0.0094(14) 0.054(2) Cl(3) 0.050(2) 0.023(2) 0.005(2) 0.053(2) 0.0280(15) 0.048(2) Cl(4) 0.044(2) 0.015(2) 0.0006(14) 0.053(2) 0.0038(13) 0.030(2) Cl(5) 0.045(2) 0.0135(15) 0.0175(15) 0.031(2) 0.0069(14) 0.044(2) Cl(6) 0.045(2) 0.0198(14) 0.0087(14) 0.034(2) 0.0173(13) 0.037(2) C(1) 0.021(6) 0.012(5) 0.009(5) 0.032(6) 0.008(5) 0.022(6) C(2) 0.026(6) 0.009(5) 0.011(6) 0.026(6) 0.011(5) 0.039(7) C(3) 0.019(6) 0.015(5) 0.012(5) 0.046(7) 0.019(6) 0.036(7) C(4) 0.017(6) 0.012(5) 0.001(5) 0.032(7) -0.002(5) 0.030(6) C(5) 0.022(6) 0.013(5) 0.014(5) 0.030(6) 0.005(5) 0.029(6) C(6) 0.017(6) 0.018(5) 0.009(5) 0.035(6) 0.007(5) 0.015(6) C(7) 0.020(6) 0.007(5) 0.002(5) 0.040(7) 0.007(5) 0.026(6) C(8) 0.047(8) 0.010(6) 0.004(6) 0.032(6) 0.013(5) 0.022(6) N(9) 0.040(7) 0.020(6) 0.003(5) 0.065(6) 0.011(5) 0.043(6) C(10) 0.024(6) 0.009(5) 0.011(5) 0.027(5) 0.006(5) 0.034(6) C(11) 0.030(6) 0.011(5) 0.011(5) 0.032(6) 0.002(5) 0.021(5) C(12) 0.033(7) 0.011(5) -0.002(5) 0.040(6) 0.000(5) 0.016(6) C(13) 0.034(8) -0.001(6) 0.020(7) 0.042(6) 0.007(6) 0.058(8) C(14) 0.032(7) 0.018(6) 0.023(7) 0.046(8) -0.003(6) 0.060(8) C(15) 0.030(7) 0.014(5) 0.012(6) 0.037(6) -0.002(5) 0.043(7) O(16) 0.046(5) 0.014(4) 0.008(4) 0.073(5) 0.019(4) 0.041(5) C(17) 0.057(9) 0.023(7) 0.003(7) 0.073(9) 0.033(6) 0.050(7) _cod_database_code 2003773