#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005526.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_2005526 loop_ _publ_author_name 'Miao, X.-S.' 'Chu, S.-G.' 'Xu, X.-B.' 'Jin, X.-L.' _publ_section_title ; 2,2',5,5'-Tetrachlorobiphenyl (PCB 52) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2582 _journal_page_last 2583 _journal_paper_doi 10.1107/S0108270196006555 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac 'C12 H6 Cl4' _chemical_formula_sum 'C12 H6 Cl4' _chemical_formula_weight 292.0 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 94.82(3) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 12.909(3) _cell_length_b 8.174(2) _cell_length_c 11.302(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 10 _cell_measurement_theta_min 7.5 _cell_volume 1188.3(5) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'SHELXTL-Plus (Sheldrick, 1990)' _computing_molecular_graphics SHELXTL-Plus _computing_publication_material SHELXTL-Plus _computing_structure_refinement SHELXTL-Plus _computing_structure_solution SHELXTL-Plus _diffrn_measurement_device 'Rigaku AFC-6S' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0880 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 884 _diffrn_reflns_theta_max 22.5 _diffrn_standards_decay_% 0.3 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.967 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.5731 _exptl_absorpt_correction_type 'empirical via \y scans (SHELXTL-Plus; Sheldrick, 1990)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'thin plate' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.70 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.97 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 73 _refine_ls_number_reflns 550 _refine_ls_R_factor_obs 0.077 _refine_ls_shift/esd_max 0.003 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0135F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.094 _reflns_number_observed 550 _reflns_number_total 773 _reflns_observed_criterion F>4\s(F) _cod_data_source_file kh1067.cif _cod_data_source_block kh1067a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0135F^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) + 0.0135F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1188.4(5) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2005526 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z -x,-y,-z -x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl(1) 0.6341(2) 0.1181(3) 0.4071(2) 0.063(1) Cl(2) 0.3101(2) 0.4524(4) 0.7035(2) 0.063(1) C(1) 0.4905(5) 0.2829(10) 0.6851(6) 0.036(2) C(2) 0.5611(6) 0.2119(10) 0.6140(6) 0.040(2) C(3) 0.5430(6) 0.2096(11) 0.4918(8) 0.047(3) C(4) 0.4540(6) 0.2756(12) 0.4331(7) 0.055(3) C(5) 0.3829(6) 0.3475(11) 0.5028(7) 0.049(3) C(6) 0.4017(5) 0.3541(10) 0.6233(7) 0.041(3) H(2) .6236 .1634 .6504 .080 H(4) .4419 .2712 .3482 .080 H(5) .3198 .3932 .4658 .080 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(2) C(1) C(6) . 115.4(6) yes C(6) C(1) C(1) 4_656 123.6(7) yes Cl(1) C(3) C(2) . 119.2(6) yes C(2) C(3) C(4) . 122.5(8) yes C(4) C(5) C(6) . 120.8(7) yes Cl(2) C(6) C(5) . 117.7(6) yes C(2) C(1) C(1) 4_656 121.0(7) yes C(1) C(2) C(3) . 121.2(7) yes Cl(1) C(3) C(4) . 118.3(7) yes C(3) C(4) C(5) . 117.0(7) yes Cl(2) C(6) C(1) . 119.2(6) yes C(1) C(6) C(5) . 123.0(7) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cl(1) C(3) . 1.746(9) yes C(1) C(2) . 1.392(10) yes C(1) C(1) 4_656 1.467(14) yes C(3) C(4) . 1.386(11) yes C(5) C(6) . 1.364(11) yes Cl(2) C(6) . 1.746(8) yes C(1) C(6) . 1.416(10) yes C(2) C(3) . 1.382(11) yes C(4) C(5) . 1.389(12) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 37248