(2,2'-Bipyridine)(1,2-dicyanoethene-1,2-dithiolato)platinum(II)
Nesterov, Vladimir N.; Hu, Jiandu; Reinheimer, Eric W.; Smucker, Bradley W.; IUCrData 4 (2019) x190158–; doi:10.1107/S2414314619001585

data_1550540
_publ_section_title
;
 (2,2'-Bipyridine)(1,2-dicyanoethene-1,2-dithiolato)platinum(II)
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190158
_journal_paper_doi               10.1107/S2414314619001585
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Pt (C4 N2 S2) (C10 H8 N2)]'
_chemical_formula_moiety         'C14 H8 N4 Pt S2'
_chemical_formula_sum            'C14 H8 N4 Pt S2'
_chemical_formula_weight         491.45
_chemical_name_systematic
;
(2,2'-Bipyridine)(1,2-dicyanoethene-1,2-dithiolato)platinum(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.276(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.087(3)
_cell_length_b                   7.349(2)
_cell_length_c                   19.442(6)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.50
_cell_volume                     1413.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      220.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18409
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.126
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.219
_exptl_absorpt_correction_T_max  0.0285
_exptl_absorpt_correction_T_min  0.0069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2556
_reflns_number_total             3118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4170sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1413.4(8)
_cod_database_code               1550540
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              70472
_shelx_res_checksum              16548
_cod_database_fobs_code 1550540