#------------------------------------------------------------------------------ #$Date: 2016-02-19 15:29:56 +0100 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008857.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_2008857 loop_ _publ_author_name 'Xu, Dong' 'Yu, Wen-Tao' 'Wang, Xin-Qiang' 'Yuan, Duo-Rong' 'Lu, Meng-Kai' 'Yang, Ping' 'Guo, Shi-Yi' 'Meng, Fan-Qing' 'Jiang, Min-Hua' _publ_section_title ; Zinc mercury thiocyanate (ZMTC) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1203 _journal_page_last 1205 _journal_paper_doi 10.1107/S0108270199005983 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'Zn Hg (S1 C1 N1)4' _chemical_formula_moiety 'C4 Hg N4 S4 Zn' _chemical_formula_sum 'C4 Hg N4 S4 Zn' _chemical_formula_weight 498.28 _chemical_name_systematic ; Zinc Mercury Thiocyanate ; _space_group_IT_number 82 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.0912(4) _cell_length_b 11.0912(4) _cell_length_c 4.4414(4) _cell_measurement_reflns_used 61 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16.97 _cell_measurement_theta_min 6.16 _cell_volume 546.36(6) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1996)' _computing_data_reduction 'SHELXTL (Bruker, 1997)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method 2\q/\w _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 0.052 _diffrn_reflns_av_sigmaI/netI 0.0423 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1210 _diffrn_reflns_theta_full 32.49 _diffrn_reflns_theta_max 32.49 _diffrn_reflns_theta_min 2.60 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 16.953 _exptl_absorpt_correction_T_max 0.345 _exptl_absorpt_correction_T_min 0.225 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(Sheldrick, 1997a)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 3.029 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 452 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.27 _refine_diff_density_min -0.94 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.010(16) _refine_ls_extinction_coef 0.026(2) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_reflns 1004 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.115 _refine_ls_R_factor_all 0.034 _refine_ls_R_factor_gt 0.033 _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^)+(0.0524P)^2^+1.7690P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.095 _reflns_number_gt 980 _reflns_number_total 1004 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ta1243.cif _cod_data_source_block ZMTC _cod_database_code 2008857 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Hg1 0 0 0 0.0329(2) Uani d S 1 . . Hg Zn1 -0.5 0 0.25 0.0322(3) Uani d S 1 . . Zn C1 -0.2730(6) -0.0789(6) -0.1170(16) 0.0262(11) Uani d . 1 . . C N1 -0.3609(5) -0.0490(6) 0.012(4) 0.0389(13) Uani d . 1 . . N S1 -0.15323(17) -0.12430(19) -0.3005(5) 0.0362(4) Uani d . 1 . . S 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 Hg1 0.0255(2) 0.0255(2) 0.0476(3) 0.000 0.000 0.000 Zn1 0.0253(4) 0.0253(4) 0.0459(9) 0.000 0.000 0.000 C1 0.021(2) 0.027(3) 0.031(3) -0.002(2) -0.005(2) 0.006(2) N1 0.029(2) 0.037(3) 0.050(3) 0.0001(19) -0.010(4) -0.005(5) S1 0.0267(7) 0.0375(9) 0.0442(10) -0.0018(6) 0.0011(7) -0.0086(7) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -2.3894 9.2266 '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_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 Hg1 S1 . 4 105.73(5) y S1 Hg1 S1 . 2 117.25(10) y S1 Hg1 S1 4 2 105.73(5) ? S1 Hg1 S1 . 3 105.73(5) ? S1 Hg1 S1 4 3 117.25(10) ? S1 Hg1 S1 2 3 105.73(5) ? N1 Zn1 N1 8_455 2_455 107.1(4) ? N1 Zn1 N1 . 8_455 107.1(4) y N1 Zn1 N1 . 2_455 114.3(8) y N1 Zn1 N1 8_455 7_445 114.3(8) ? N1 Zn1 N1 2_455 7_445 107.1(4) ? N1 Zn1 N1 . 7_445 107.1(4) ? N1 C1 S1 . . 178.1(7) y C1 N1 Zn1 . . 176.2(11) y C1 S1 Hg1 . . 96.5(3) y 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 Hg1 S1 . 2.5631(19) y Hg1 S1 4 2.5631(19) ? Hg1 S1 2 2.5631(19) ? Hg1 S1 3 2.5631(19) ? Zn1 N1 8_455 1.947(11) ? Zn1 N1 2_455 1.947(11) ? Zn1 N1 . 1.947(11) y Zn1 N1 7_445 1.947(11) ? C1 N1 . 1.180(12) y C1 S1 . 1.637(7) y