Tris(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')nickel(IV) 1,1,2,3,3-Pentacyanopropenide
Chen, W.; Li, H.; Zhong, Z.-J.; Zhang, K.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 3030–3033; doi:10.1107/S0108270196009663

data_2005747
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')nickel(IV)
 1,1,2,3,3-Pentacyanopropenide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3030
_journal_page_last               3033
_journal_paper_doi               10.1107/S0108270196009663
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C5 H10 N1 S2)3]  (C8 N5) '
_chemical_formula_moiety         '[Ni (C5 H10 N1 S2)3] 1+, [C8 N5] 1-'
_chemical_formula_sum            'C23 H30 N8 Ni S6'
_chemical_formula_weight         669.62
_chemical_name_systematic
;
Tris(N,N-diethyldithiocarbamato-S,S')nickel(IV) 1,1,2,3,3-pentacyanopropenide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 95.964(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.904(2)
_cell_length_b                   17.525(2)
_cell_length_c                   13.406(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3248.9(8)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2862
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.3U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.101
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.052P)^2^ + 2.39P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_obs         0.0994
_reflns_number_observed          2464
_reflns_number_total             2862
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1075.cif
_cod_data_source_block           CF1075
_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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2005747