Tetra-<i>n</i>-butylammonium bis(1,1-dicyanoethylene-2,2-dithiolato)platinum(II)
Kanganga, Nyasha; Mann, Kent R.; Janzen, Daron E.; Acta Crystallographica Section E 64 (2008) m1552–; doi:10.1107/S1600536808036726

data_2220302
_publ_section_title
;
 Tetra-<i>n</i>-butylammonium
 bis(1,1-dicyanoethylene-2,2-dithiolato)platinum(II)
;
_journal_coeditor_code           PK2127
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1552
_journal_paper_doi               10.1107/S1600536808036726
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C16 H36 N)2 [Pt (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C16 H36 N +), C8 N4 Pt S4 2-'
_chemical_formula_sum            'C40 H72 N6 Pt S4'
_chemical_formula_weight         960.40
_chemical_name_systematic
;
Tetra-n-butylammonium bis(1,1-dicyanoethylene-2,2-dithiolato)platinum(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8687(6)
_cell_length_b                   16.9556(11)
_cell_length_c                   13.8274(9)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.031
_cell_measurement_theta_min      5.509
_cell_volume                     2310.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker,2003)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22256
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+3.6638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3226
_reflns_number_total             4087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220302
_cod_database_fobs_code          2220302