A binuclear cadmium(II) complex: bis[bis(<i>N,N</i>-diisopropyldithiocarbamato)cadmium(II)]
Fang-fang Jian; Zuo-xiang Wang; Hoong-Kun Fun; Zhi-ping Bai; Xiao-zeng You; Acta Crystallographica Section C 55 (1999) 174–176; doi:10.1107/S0108270198012062

data_2008195
_publ_section_title
;
 A binuclear cadmium(II) complex:
 bis[bis(<i>N,N</i>-diisopropyldithiocarbamato)cadmium(II)]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              174
_journal_page_last               176
_journal_paper_doi               10.1107/S0108270198012062
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd2 (C7 H14 N S2)4]'
_chemical_formula_moiety         '[Cd2 (C28 H56 N4 S8)]'
_chemical_formula_sum            'C28 H56 Cd2 N4 S8'
_chemical_formula_weight         930.04
_chemical_name_systematic
;
A Binuclear Cadmium(II) complex: Bis(diisopropyldithiocarbamate) Cadmium(II)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.936(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6017(10)
_cell_length_b                   11.2268(11)
_cell_length_c                   16.7520(15)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.622
_cell_measurement_theta_min      5.549
_cell_volume                     2063.9(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
; SHELXL93
  PARST (Nardelli, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5989
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   'Empirical \y-scans (Siemens, 1994)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.950
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_obs          0.0411
_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/[\s^2^(Fo^2^)+(0.0546P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1056
_refine_ls_wR_factor_obs         0.0989
_reflns_number_observed          3510
_reflns_number_total             4742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1201.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0546P)^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^)+(0.0546P)^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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008195