#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100452.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_2100452 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_volume 62 _journal_year 2006 _chemical_formula_moiety 'C6 Cl4 D2' _chemical_formula_structural 'C6 D2 Cl4' _chemical_formula_sum 'C6 Cl4 D2' _chemical_formula_weight 217.88 _chemical_name_common '1,2,4,5-tetrachlorobenzene - beta polymorph' _chemical_name_systematic ; 1,2,4,5-tetrachlorobenzene ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 99.6884(7) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.85595(5) _cell_length_b 10.61473(6) _cell_length_c 9.59283(4) _cell_measurement_reflns_used 1044 _cell_measurement_temperature 295(2) _cell_volume 387.033(6) _computing_data_collection 'custom ISIS software' _computing_data_reduction 'custom ISIS software' _computing_structure_refinement 'Topas v3.1 (Coehlo, 2003)' _diffrn_ambient_temperature 295(2) _diffrn_measurement_device_type 'HRPD, ISIS' _diffrn_radiation_type Neutron _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1044 _exptl_absorpt_coefficient_mu 0.51 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Mu = 0.51cm^-1^ at 1.8\A calculated using custom ISIS software program Arial Mucalc ; _exptl_crystal_density_method 'not measured' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.220 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type sparse _refine_ls_number_constraints 2 _refine_ls_number_parameters 38 _refine_ls_number_restraints 11 _refine_ls_shift/su_max 0.001 _refine_ls_weighting_scheme sigma _[local]_cod_cif_authors_sg_H-M P21/n _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 ; _cod_database_code 2100452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+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_occupancy C C1 0.0636(4) 0.46829(10) 0.36605(9) 3.78(5) Biso d 1 C C2 -0.0104(6) 0.37410(14) 0.45951(10) 3.78(5) Biso d 1 C C3 0.0843(6) 0.59205(17) 0.41025(10) 3.78(5) Biso d 1 Cl Cl1 0.1550(6) 0.43026(11) 0.20164(13) 5.03(5) Biso d 1 Cl Cl2 -0.0356(6) 0.21879(13) 0.40684(12) 5.03(5) Biso d 1 D H3 0.1429(7) 0.66426(18) 0.3400(2) 5.56(7) Biso d 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 '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 0.0000 0.0000 '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_3 _geom_angle Cl1 C1 C2 . 120.88(10) Cl1 C1 C3 . 119.68(10) C2 C1 C3 . 119.32(10) Cl2 C2 C1 . 120.12(10) Cl2 C2 C3 3_566 120.44(13) C1 C2 C3 3_566 119.31(13) C1 C3 C2 3_566 121.22(14) C1 C3 H3 . 119.77(15) H3 C3 C2 3_566 118.90(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cl1 C1 . 1.721(2) Cl2 C2 . 1.722(2) C1 C2 . 1.404(2) C1 C3 . 1.379(2) C2 C3 3_566 1.375(2) C3 H3 . 1.070(3) 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_3 _geom_torsion_site_symmetry_4 _geom_torsion Cl1 C1 C2 Cl2 . . -3.7(3) Cl1 C1 C2 C3 . 3_566 -179.63(17) C3 C1 C2 Cl2 . . -179.72(16) C3 C1 C2 C3 . 3_566 4.4(3) Cl1 C1 C3 C2 . 3_566 179.49(17) C2 C1 C3 C2 . 3_566 -4.5(3) Cl2 C2 C3 C1 3_566 3_566 179.64(16) C1 C2 C3 C1 3_566 3_566 -4.5(3) Cl1 C1 C3 H3 . . 3.4(3) C2 C1 C3 H3 . . 179.4(2) Cl2 C2 C3 H3 3_566 3_566 3.5(3) C1 C2 C3 H3 3_566 3_566 179.4(2)