#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200200.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_2200200 loop_ _publ_author_name 'Lehmler, Hans-Joachim' 'Parkin, Sean' 'Robertson, Larry W.' _publ_section_title ; 2,3,4'-Trichlorobiphenyl ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o111 _journal_page_last o112 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C12 H7 Cl3' _chemical_formula_sum 'C12 H7 Cl3' _chemical_formula_weight 257.53 _chemical_melting_point 68.5(5) _chemical_name_systematic ; 2,3,4'-Trichlorobiphenyl ; _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 94.510(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 3.9010(10) _cell_length_b 17.398(2) _cell_length_c 15.749(2) _cell_measurement_reflns_used 7599 _cell_measurement_temperature 173.0(10) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 1.0 _cell_volume 1065.6(3) _computing_cell_refinement 'SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'XP in SHELXTL/PC (Sheldrick, 1994)' _computing_publication_material 'SHELX97-2 (Sheldrick, 1997) and local procedures' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 173.0(10) _diffrn_detector_area_resol_mean 18 _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .023 _diffrn_reflns_av_sigmaI/netI .044 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 4022 _diffrn_reflns_theta_full 27.5 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.3 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .817 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'irregular flattened needles' _exptl_crystal_F_000 520 _exptl_crystal_size_max .24 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .07 _refine_diff_density_max .20 _refine_diff_density_min -.17 _refine_ls_abs_structure_details '(Flack, 1983), 1076 Friedel pairs' _refine_ls_abs_structure_Flack -.02(5) _refine_ls_extinction_coef .0064(7) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.07 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 137 _refine_ls_number_reflns 2305 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.07 _refine_ls_R_factor_all .0287 _refine_ls_R_factor_gt .0261 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0115P)^2^+0.3392P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0539 _reflns_number_gt 2197 _reflns_number_total 2305 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ob6018.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C c' _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value '68-69' was changed to '68.5(5)' - the average value was taken and precision was estimated. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200200 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '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 _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol C1 .3350(5) .62904(10) .90812(11) .0174(4) Uani d . 1 C C2 .2276(5) .64033(11) .99002(12) .0197(4) Uani d . 1 C H2 .1258 .6878 1.0041 .024 Uiso calc R 1 H C3 .2689(5) .58249(12) 1.05089(12) .0230(4) Uani d . 1 C H3 .1923 .5899 1.1061 .028 Uiso calc R 1 H C4 .4221(5) .51421(11) 1.03046(12) .0213(4) Uani d . 1 C C5 .5279(5) .50121(11) .95014(13) .0224(4) Uani d . 1 C H5 .6307 .4537 .9367 .027 Uiso calc R 1 H C6 .4816(5) .55854(11) .88965(12) .0212(4) Uani d . 1 C H7 .5514 .5497 .8340 .025 Uiso calc R 1 H C7 .2830(5) .68775(11) .83908(11) .0182(4) Uani d . 1 C C8 .3923(5) .76414(11) .84685(11) .0176(4) Uani d . 1 C C9 .3536(5) .81375(11) .77730(11) .0193(4) Uani d . 1 C C10 .2017(5) .78876(12) .69979(12) .0237(5) Uani d . 1 C H10 .1773 .8228 .6525 .028 Uiso calc R 1 H C11 .0853(5) .71345(12) .69176(12) .0234(5) Uani d . 1 C H11 -.0238 .6959 .6393 .028 Uiso calc R 1 H C12 .1293(5) .66408(12) .76062(11) .0214(4) Uani d . 1 C H12 .0523 .6125 .7542 .026 Uiso calc R 1 H Cl1 .47874(13) .44278(3) 1.10768(3) .03361(15) Uani d . 1 Cl Cl2 .58842(10) .79900(3) .94221(3) .02358(12) Uani d . 1 Cl Cl3 .50181(12) .90755(3) .78489(3) .02713(13) Uani d . 1 Cl 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 .0162(10) .0186(9) .0171(8) -.0017(8) -.0008(7) -.0022(8) C2 .0199(10) .0201(10) .0192(9) -.0002(8) .0019(7) -.0021(7) C3 .0226(11) .0286(11) .0182(9) -.0020(9) .0033(8) .0002(8) C4 .0178(11) .0228(11) .0230(10) -.0037(9) -.0012(8) .0048(8) C5 .0220(11) .0176(10) .0277(10) -.0015(8) .0026(8) -.0035(9) C6 .0230(11) .0228(11) .0183(9) -.0016(9) .0052(8) -.0032(7) C7 .0153(9) .0213(10) .0184(9) .0023(8) .0037(7) -.0001(8) C8 .0176(10) .0199(10) .0153(8) .0028(8) .0026(7) -.0039(7) C9 .0177(10) .0188(10) .0218(9) .0030(8) .0050(8) -.0007(8) C10 .0257(11) .0266(11) .0190(9) .0051(9) .0031(8) .0036(8) C11 .0213(11) .0304(12) .0184(9) -.0003(9) .0005(8) -.0033(8) C12 .0229(11) .0213(10) .0205(9) -.0026(9) .0053(8) -.0043(8) Cl1 .0389(3) .0306(3) .0314(3) .0023(3) .0032(2) .0135(2) Cl2 .0287(3) .0216(2) .0198(2) -.0015(2) -.00219(18) -.00353(19) Cl3 .0350(3) .0182(2) .0290(2) -.0007(2) .0073(2) .0005(2) 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' Cl Cl .1484 .1585 '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 118.22(17) C6 C1 C7 118.97(16) C2 C1 C7 122.73(17) C3 C2 C1 120.42(18) C3 C2 H2 119.8 C1 C2 H2 119.8 C4 C3 C2 119.44(18) C4 C3 H3 120.3 C2 C3 H3 120.3 C3 C4 C5 121.43(18) C3 C4 Cl1 119.04(15) C5 C4 Cl1 119.53(16) C4 C5 C6 118.80(18) C4 C5 H5 120.6 C6 C5 H5 120.6 C5 C6 C1 121.68(17) C5 C6 H7 119.2 C1 C6 H7 119.2 C12 C7 C8 117.76(17) C12 C7 C1 117.91(17) C8 C7 C1 124.26(16) C9 C8 C7 120.43(16) C9 C8 Cl2 118.40(15) C7 C8 Cl2 121.15(14) C10 C9 C8 120.73(17) C10 C9 Cl3 118.30(14) C8 C9 Cl3 120.96(14) C9 C10 C11 119.38(18) C9 C10 H10 120.3 C11 C10 H10 120.3 C12 C11 C10 119.65(18) C12 C11 H11 120.2 C10 C11 H11 120.2 C11 C12 C7 122.02(18) C11 C12 H12 119.0 C7 C12 H12 119.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 1.394(3) ? C1 C2 1.401(2) ? C1 C7 1.494(3) yes C2 C3 1.391(3) ? C2 H2 .9500 ? C3 C4 1.379(3) ? C3 H3 .9500 ? C4 C5 1.380(3) ? C4 Cl1 1.7408(19) yes C5 C6 1.381(3) ? C5 H5 .9500 ? C6 H7 .9500 ? C7 C12 1.392(3) ? C7 C8 1.398(3) ? C8 C9 1.393(3) ? C8 Cl2 1.7401(18) yes C9 C10 1.384(3) ? C9 Cl3 1.7323(19) yes C10 C11 1.389(3) ? C10 H10 .9500 ? C11 C12 1.384(3) ? C11 H11 .9500 ? C12 H12 .9500 ? 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 .3(3) ? C7 C1 C2 C3 177.21(19) ? C1 C2 C3 C4 1.1(3) ? C2 C3 C4 C5 -1.6(3) ? C2 C3 C4 Cl1 178.98(16) ? C3 C4 C5 C6 .7(3) ? Cl1 C4 C5 C6 -179.89(16) ? C4 C5 C6 C1 .7(3) ? C2 C1 C6 C5 -1.3(3) ? C7 C1 C6 C5 -178.25(18) ? C6 C1 C7 C12 48.0(3) yes C2 C1 C7 C12 -128.8(2) ? C6 C1 C7 C8 -129.0(2) ? C2 C1 C7 C8 54.2(3) yes C12 C7 C8 C9 -1.3(3) ? C1 C7 C8 C9 175.68(18) ? C12 C7 C8 Cl2 -179.78(15) ? C1 C7 C8 Cl2 -2.8(3) ? C7 C8 C9 C10 1.0(3) ? Cl2 C8 C9 C10 179.51(17) ? C7 C8 C9 Cl3 -177.66(14) ? Cl2 C8 C9 Cl3 .8(2) ? C8 C9 C10 C11 .4(3) ? Cl3 C9 C10 C11 179.07(15) ? C9 C10 C11 C12 -1.4(3) ? C10 C11 C12 C7 1.1(3) ? C8 C7 C12 C11 .3(3) ? C1 C7 C12 C11 -176.89(18) ?