#------------------------------------------------------------------------------ #$Date: 2017-07-06 16:38:24 +0100 (Thu, 06 Jul 2017) $ #$Revision: 198516 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008205.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_2008205 loop_ _publ_author_name 'Pan, Long' 'Zheng, Nengwu' 'Wu, Yonggang' 'Yu, Shichun' 'Huang, Xiaoying' _publ_section_title ; Poly[mercury(II)-\m-4,4'-bipyridine-di-\m-bromo] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 343 _journal_page_last 345 _journal_paper_doi 10.1107/S0108270198006325 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Hg Br2 (C10 H8 N2)]' _chemical_formula_moiety 'C10 H8 Br2 Hg1 N2 ' _chemical_formula_sum 'C10 H8 Br2 Hg N2' _chemical_formula_weight 516.58 _chemical_name_systematic ; \m-4,4'-bipyridylium di-\m-bromide-mercury(II) ; _space_group_crystal_system orthorhombic _space_group_IT_number 65 _space_group_name_Hall '-C 2 2' _space_group_name_H-M_alt 'C m m m' _atom_type_scat_source 'International Tables for X-ray Crystallography(1974,Vol.IV)' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 11.688(2) _cell_length_b 12.561(4) _cell_length_c 3.9450(10) _cell_measurement_reflns_used 20 _cell_measurement_temperature 296 _cell_measurement_theta_max 16.37 _cell_measurement_theta_min 11.59 _cell_volume 579.2(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'TEXSAN PROCESS (Molecular Structure Corporation, 1989)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1994)' _computing_publication_material 'local programs' _computing_structure_refinement 'TEXSAN LS' _computing_structure_solution TEXSAN _diffrn_measurement_device_type 'Enraf Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 358 _diffrn_reflns_theta_max 25.9 _diffrn_standards_decay_% 'intensity variation: 1.9' _diffrn_standards_interval_count 300 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 20.087 _exptl_absorpt_correction_T_max 0.434 _exptl_absorpt_correction_T_min 0.292 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(Molecular Structure Corporation, 1989)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.962 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.25 _refine_diff_density_min -1.40 _refine_ls_extinction_coef 1.43E-6 _refine_ls_extinction_method 'Zachariasen (1967) type 2 Guassian isotropic' _refine_ls_goodness_of_fit_ref 1.25 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 29 _refine_ls_number_reflns 340 _refine_ls_R_factor_gt 0.031 _refine_ls_shift/su_max .0002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F~o~)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.038 _reflns_number_gt 340 _reflns_number_total 358 _reflns_threshold_expression I>4\s(I) _cod_data_source_file bm1222.cif _cod_data_source_block I _cod_depositor_comments ; Changing the space group from '-P 2 2' to '-C 2 2' after consulting the original publication. All related space group information was changed accordingly. Antanas Vaitkus, 2017-07-06 ; _cod_original_cell_volume 579.1(3) _cod_original_formula_sum 'C10 H8 Br2 Hg1 N2 ' _cod_database_code 2008205 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,-z 4 -x,y,-z 5 -x,-y,-z 6 x,y,-z 7 -x,y,z 8 x,-y,z 9 x+1/2,y+1/2,z 10 -x+1/2,-y+1/2,z 11 x+1/2,-y+1/2,-z 12 -x+1/2,y+1/2,-z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y+1/2,-z 15 -x+1/2,y+1/2,z 16 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 _atom_site_adp_type _atom_site_type_symbol Hg 0 0 0 0.0233(4) Uani Hg Br 0 .16237(9) .5 0.0260(6) Uani Br N .2010(9) 0 0 0.027(5) Uani N C1 .2578(9) .0876(7) 0 0.054(6) Uani C C2 .3746(9) .0908(7) 0 0.060(7) Uani C C3 .4360(9) 0 0 0.023(5) Uani C H1 .2162 .1533 0 0.061 Uiso H H2 .4126 .1597 0 0.069 Uiso H 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 _atom_site_aniso_type_symbol Hg .0264(5) .0323(5) .0300(6) 0 .0000 0.00 Hg Br .0442(7) .0255(7) .0292(8) 0 .0000 0.00 Br N .038(5) .034(5) .0300(6) 0 .0000 0.00 N C1 .035(5) .023(5) .147(15) .001(4) .0000 0.00 C C2 .032(5) .031(5) .163(17) -.002(4) .0000 0.00 C C3 .023(6) .037(5) .028(7) 0 .0000 0.00 C 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_site_symmetry_3 _geom_angle _geom_angle_publ_flag N Hg N 7 . 180 yes N Hg Br . . 90.03(2) yes N Hg Br . 3 89.99(2) yes N Hg Br . 7 90.01(2) no N Hg Br . 8 89.97(2) no N Hg Br 7 . 89.97(2) no N Hg Br 7 3 90.01(2) no N Hg Br 7 7 89.99(2) no N Hg Br 7 8 90.03(2) no Br Hg Br . 3 88.08(4) yes Br Hg Br . 5 91.92(4) no Br Hg Br . 8 180 yes Br Hg Br 7 8 180 yes Br Hg Br 3 8 91.92(4) no Br Hg Br 7 3 88.08(4) no Hg Br Hg . 7 88.08(4) no C1 N Hg . . 121.1(6) no C1 N Hg 5 . 121.1(6) no C1 N C1 5 . 118.0(10) no N C1 C2 . . 123.0(10) no C3 C2 C1 . . 120.0(10) no C2 C3 C2 . 5 116.0(10) no C2 C3 C3 . 7_655 122.2(6) no C2 C3 C3 5 7_655 122.2(6) no H1 C1 N . . 118.44 no H1 C1 C2 . . 118.78 no H2 C2 C3 . . 120.65 no H2 C2 C1 . . 118.86 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Hg N . . 2.350(10) yes Hg N . 7 2.350(10) no Hg Br . . 2.8370(10) yes Hg Br . 3 2.8370(10) no Hg Br . 7 2.8370(10) no Hg Br . 8 2.8370(10) no N C1 . . 1.280(10) no N C1 . 5 1.290(10) no C1 C2 . . 1.37(2) no C2 C3 . . 1.350(10) no C3 C3 . 7_655 1.50(2) no C1 H1 . . 0.96 no C2 H2 . . 0.97 no