#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/04/2100447.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_2100447 loop_ _publ_author_name 'Barnett, Sarah A.' 'Broder, Charlotte K.' 'Shankland, Kenneth' 'David, Bill I. F.' 'Ibberson, Richard' 'Tocher, Derek A.' _publ_section_title ; Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene ; _journal_coeditor_code SO5001 _journal_date_accepted 2005-12-15 _journal_date_recd_electronic 2005-10-19 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 287 _journal_page_last 295 _journal_paper_category FA _journal_paper_doi 10.1107/S0108768105042102 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C6 H2 Cl4' _chemical_formula_sum 'C6 H2 Cl4' _chemical_formula_weight 215.88 _chemical_name_systematic ; Tetrachlorobenzene - alpha polymorph ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary 'difference Fourier synthesis' _audit_creation_method SHELXL-97 _cell_angle_alpha 92.072(2) _cell_angle_beta 98.966(2) _cell_angle_gamma 96.520(2) _cell_formula_units_Z 2 _cell_length_a 3.8016(5) _cell_length_b 10.6369(15) _cell_length_c 9.4866(13) _cell_measurement_reflns_used 2248 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.205 _cell_measurement_theta_min 2.177 _cell_volume 375.91(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.926 _diffrn_measurement_device_type 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0235 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 6306 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 28.25 _diffrn_reflns_theta_min 1.93 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.480 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.907 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 212 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.430 _refine_diff_density_min -0.283 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment 'riding model' _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 5690 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.0990 _reflns_number_gt 5184 _reflns_number_total 5690 _reflns_threshold_expression I>2\s(I) _cod_data_source_file so5001.cif _cod_data_source_block tcb_alpha_150K_X-ray _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_atom_sites_solution_primary' value 'direct methods' was changed to 'direct'. '_atom_sites_solution_hydrogens' value 'geometrically placed' was changed to 'geom'. Automatic conversion script Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius ; _cod_original_sg_symbol_H-M P-1 _cod_database_code 2100447 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _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 C C1 0.0779(3) 0.46699(11) 0.36615(13) 0.0191(3) Uani d . 1 Cl Cl1 0.17010(9) 0.42699(3) 0.19905(3) 0.02629(10) Uani d . 1 C C2 0.0160(3) 0.37396(11) 0.46285(13) 0.0187(3) Uani d . 1 Cl Cl2 0.04035(9) 0.21651(3) 0.41860(3) 0.02707(10) Uani d . 1 C C3 0.0624(3) 0.59324(11) 0.40440(13) 0.0202(3) Uani d . 1 H H3A 0.1056 0.6569 0.3394 0.024 Uiso calc R 1 C C4 0.4342(3) -0.02926(11) 0.13591(13) 0.0193(3) Uani d . 1 Cl Cl4 0.34762(9) -0.06363(3) 0.30447(3) 0.02507(10) Uani d . 1 C C5 0.5161(3) -0.12245(11) 0.04347(13) 0.0187(3) Uani d . 1 Cl Cl5 0.53680(9) -0.27600(3) 0.09527(3) 0.02577(10) Uani d . 1 C C6 0.4184(3) 0.09367(11) 0.09192(13) 0.0203(3) Uani d . 1 H H6A 0.3629 0.1576 0.1546 0.024 Uiso calc R 1 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 0.0169(6) 0.0250(7) 0.0158(6) 0.0025(5) 0.0042(5) -0.0019(5) Cl1 0.0337(2) 0.02838(19) 0.01834(17) 0.00325(13) 0.01025(14) -0.00256(12) C2 0.0172(6) 0.0181(6) 0.0209(6) 0.0038(4) 0.0023(5) -0.0016(5) Cl2 0.0366(2) 0.01932(18) 0.02724(19) 0.00532(13) 0.01054(15) -0.00138(12) C3 0.0203(7) 0.0209(7) 0.0195(7) 0.0014(5) 0.0034(5) 0.0031(5) C4 0.0171(6) 0.0255(7) 0.0154(6) 0.0008(5) 0.0043(5) 0.0016(5) Cl4 0.0328(2) 0.02663(19) 0.01774(17) 0.00383(13) 0.00967(14) 0.00261(12) C5 0.0172(6) 0.0192(6) 0.0195(6) 0.0019(4) 0.0022(5) 0.0021(5) Cl5 0.0341(2) 0.02090(18) 0.02395(18) 0.00593(13) 0.00723(14) 0.00349(12) C6 0.0178(7) 0.0237(7) 0.0194(6) 0.0038(5) 0.0032(5) -0.0028(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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_site_symmetry_1 _geom_angle C3 C1 C2 . 119.72(11) C3 C1 Cl1 . 119.39(9) C2 C1 Cl1 . 120.89(9) C3 C2 C1 2_566 120.44(11) C3 C2 Cl2 2_566 119.02(9) C1 C2 Cl2 . 120.53(10) C2 C3 C1 2_566 119.84(11) C2 C3 H3A 2_566 120.1 C1 C3 H3A . 120.1 C6 C4 C5 . 119.79(11) C6 C4 Cl4 . 119.06(9) C5 C4 Cl4 . 121.15(9) C6 C5 C4 2_655 120.46(11) C6 C5 Cl5 2_655 118.78(9) C4 C5 Cl5 . 120.75(9) C5 C6 C4 2_655 119.74(11) C5 C6 H6A 2_655 120.1 C4 C6 H6A . 120.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C3 . 1.3885(16) C1 C2 . 1.3986(17) C1 Cl1 . 1.7249(12) C2 C3 2_566 1.3803(17) C2 Cl2 . 1.7280(12) C3 C2 2_566 1.3803(17) C3 H3A . 0.9500 C4 C6 . 1.3918(16) C4 C5 . 1.3930(17) C4 Cl4 . 1.7257(12) C5 C6 2_655 1.3843(17) C5 Cl5 . 1.7293(12) C6 C5 2_655 1.3843(17) C6 H6A . 0.9500 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_site_symmetry_4 _geom_torsion C3 C1 C2 C3 2_566 0.4(2) Cl1 C1 C2 C3 2_566 -179.12(10) C3 C1 C2 Cl2 . -179.04(9) Cl1 C1 C2 Cl2 . 1.45(15) C2 C1 C3 C2 2_566 -0.4(2) Cl1 C1 C3 C2 2_566 179.13(10) C6 C4 C5 C6 2_655 0.0(2) Cl4 C4 C5 C6 2_655 179.39(10) C6 C4 C5 Cl5 . -179.90(9) Cl4 C4 C5 Cl5 . -0.47(15) C5 C4 C6 C5 2_655 0.0(2) Cl4 C4 C6 C5 2_655 -179.40(10) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063053