#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/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_paper_doi               10.1107/S0108270199007623
_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       ω-2θ
_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_details
'w = 1/[σ²(Fo²)+(0.0619P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_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)
_cod_data_source_file            cf1297.cif
_cod_data_source_block           zctc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0619P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0619P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        542.6(2)
_cod_database_code               2008877
_cod_database_fobs_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_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_
_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_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
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
