#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/88/2008877.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_2008877 loop_ _publ_author_name 'Tian, Yu-Peng' 'Yu, Wen-Tao' 'Fang, Qi' 'Wang, Xin-Qiang' 'Yuan, Duo-Rong' 'Xu, Dong' 'Jiang, Min-Hua' _publ_section_title ; Zinc cadmium thiocyanate (ZCTC) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1393 _journal_page_last 1395 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac 'Zn Cd (S C N)4' _chemical_formula_moiety 'C4 Cd N4 S4 Zn' _chemical_formula_sum 'C4 Cd N4 S4 Zn' _chemical_formula_weight 410.09 _chemical_name_systematic ; ? ; _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 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.135(2) _cell_length_b 11.135(2) _cell_length_c 4.3760(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12 _cell_measurement_theta_min 3 _cell_volume 542.57(19) _computing_cell_refinement P3 _computing_data_collection 'P3 (Nicolet, 1985)' _computing_data_reduction 'SHELXTL (Sheldrick, 1984)' _computing_molecular_graphics SHELXTL _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution SHELXTL _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Nicolet R3m/E' _diffrn_measurement_method \w-2\q _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 0.048 _diffrn_reflns_av_sigmaI/netI 0.0308 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -6 _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 807 _diffrn_reflns_theta_max 32.51 _diffrn_reflns_theta_min 2.59 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.90 _exptl_absorpt_correction_T_max 0.479 _exptl_absorpt_correction_T_min 0.448 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(SHELXTL; Sheldrick, 1984)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.510 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelepiped _exptl_crystal_F_000 388 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.575 _refine_diff_density_min -0.680 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.03(4) _refine_ls_extinction_coef 0.074(6) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 1.264 _refine_ls_goodness_of_fit_obs 1.275 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 33 _refine_ls_number_reflns 631 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.264 _refine_ls_restrained_S_obs 1.275 _refine_ls_R_factor_all 0.029 _refine_ls_R_factor_obs 0.028 _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.094 _refine_ls_wR_factor_obs 0.093 _reflns_number_observed 612 _reflns_number_total 631 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file cf1297.cif _[local]_cod_data_source_block zctc _cod_original_cell_volume 542.6(2) _cod_database_code 2008877 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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cd1 0 0 0 0.0318(2) Uani d S 1 . Cd Zn1 0 0.5 0.25 0.0305(3) Uani d S 1 . Zn S1 -0.12450(11) 0.15280(11) -0.3029(3) 0.0340(3) Uani d . 1 . S C1 -0.0783(4) 0.2734(4) -0.1177(11) 0.0298(8) Uani d . 1 . C N1 -0.0480(4) 0.3596(3) 0.0064(13) 0.0385(8) Uani d . 1 . N 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 Cd1 0.0245(2) 0.0245(2) 0.0464(4) 0.000 0.000 0.000 Zn1 0.0241(3) 0.0241(3) 0.0432(6) 0.000 0.000 0.000 S1 0.0336(5) 0.0269(5) 0.0416(6) 0.0017(4) -0.0075(5) -0.0012(4) C1 0.025(2) 0.025(2) 0.040(2) 0.0022(13) 0.001(2) 0.006(2) N1 0.038(2) 0.0274(15) 0.050(2) 0.0006(14) -0.003(2) 0.001(2) 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 Cd1 S1 3 2.5640(12) yes Cd1 S1 4 2.5640(12) yes Cd1 S1 . 2.5640(12) yes Cd1 S1 2 2.5640(12) yes Zn1 N1 . 1.967(5) yes Zn1 N1 8 1.967(5) yes Zn1 N1 2_565 1.967(5) yes Zn1 N1 7_455 1.967(5) yes S1 C1 . 1.651(5) yes C1 N1 . 1.153(6) yes 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' Cd Cd -0.8075 1.2024 '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 Cd1 S1 3 4 117.74(6) yes S1 Cd1 S1 3 . 105.50(3) yes S1 Cd1 S1 4 . 105.50(3) yes S1 Cd1 S1 3 2 105.50(3) yes S1 Cd1 S1 4 2 105.50(3) yes S1 Cd1 S1 . 2 117.74(6) yes N1 Zn1 N1 . 8 107.09(15) yes N1 Zn1 N1 . 2_565 114.3(3) yes N1 Zn1 N1 8 2_565 107.09(15) yes N1 Zn1 N1 . 7_455 107.09(15) yes N1 Zn1 N1 8 7_455 114.3(3) yes N1 Zn1 N1 2_565 7_455 107.09(15) yes C1 S1 Cd1 . . 96.76(15) yes N1 C1 S1 . . 178.1(4) yes C1 N1 Zn1 . . 175.2(5) yes _cod_database_fobs_code 2008877 _journal_paper_doi 10.1107/S0108270199007623