A New Ni(dmit)~2~ Salt with a Paramagnetic Cation: [Cu(bpy)~3~][Ni(C~3~S~5~)~2~]~2~
Faulmann, Christophe; Veldhuizen, Yvonne S. J.; Haasnoot, Jaap G.; Reedijk, Jan; Cassoux, Patrick; Acta Crystallographica Section C 54 (1998) 1827–1830; doi:10.1107/S0108270198011007

data_2008024
_publ_section_title
;
 A New Ni(dmit)~2~ Salt with a Paramagnetic Cation:
 [Cu(bpy)~3~][Ni(C~3~S~5~)~2~]~2~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1827
_journal_page_last               1830
_journal_paper_doi               10.1107/S0108270198011007
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C10 H8 N2)3] '[Ni (C3 S5)2]2''
_chemical_formula_moiety         'C30 H24 Cu1 N6,2[C6 Ni S10]'
_chemical_formula_sum            'C42 H24 Cu N6 Ni2 S20'
_chemical_formula_weight         1434.84
_chemical_name_common            '[Cu(bpy)3][Ni(dmit)2]2'
_chemical_name_systematic
;
[Tris-(2,2'-bipyridyl)copper(II)]-bis-[bis(2-thioxo-1,3-dithiole-4,5-
dithiolato)nickelate(III)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.650(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.066(2)
_cell_length_b                   16.863(2)
_cell_length_c                   18.487(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      1.97
_cell_volume                     5302.8(11)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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    0.0350
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16997
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   'numerical (X-SHAPE; Stoe \& Cie, 1996c)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.3451P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                3421
_reflns_number_total             4212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1205.cif
_cod_data_source_block           cubpy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.3451P] 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^)+(0.0420P)^2^+1.3451P] 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      'C 2/c'
_cod_original_formula_sum        'C42 H24 Cu1 N6 Ni2 S20'
_cod_database_code               2008024