#------------------------------------------------------------------------------
#$Date: 2020-07-29 08:30:46 +0300 (Wed, 29 Jul 2020) $
#$Revision: 254648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558688.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1558688
loop_
_publ_author_name
'Siddiqui, Mahaa J.'
'Nesterov, Volodymyr V.'
'Steidle, Matthew T.'
'Smucker, Bradley W.'
_publ_section_title
;
 trans-Diamminebis(1,2-dicyanoethene-1,2-dithiolato)platinum(IV)
;
_journal_coeditor_code           BV4032
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x200980
_journal_paper_doi               10.1107/S2414314620009803
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Pt (C4 N2 S2)2 (N H3)2]'
_chemical_formula_moiety         'C8 H6 N6 Pt S4'
_chemical_formula_sum            'C8 H6 N6 Pt S4'
_chemical_formula_weight         509.52
_chemical_name_systematic
;
trans-Diamminebis(1,2-dicyanoethene-1,2-dithiolato)platinum(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.935(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1778(3)
_cell_length_b                   7.7700(4)
_cell_length_c                   14.8862(7)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    100.02(11)
_cell_measurement_theta_max      29.6570
_cell_measurement_theta_min      2.7420
_cell_volume                     710.73(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.02(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0154P)²+0.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                1375
_reflns_number_total             1556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bv4032sup1.cif
_cod_data_source_block           I
_cod_database_code               1558688
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.500000 0.500000 0.500000 0.00819(6) Uani d 1 . .
S S1 0.62740(13) 0.46855(9) 0.35800(5) 0.01208(16) Uani d 1 . .
S S2 0.20123(12) 0.65846(10) 0.43437(5) 0.01294(16) Uani d 1 . .
N N1 0.4195(5) 0.4964(3) 0.1195(2) 0.0179(6) Uani d 1 . .
N N2 -0.0905(4) 0.7217(3) 0.20727(17) 0.0182(6) Uani d 1 . .
N N3 0.3182(4) 0.2794(3) 0.47944(16) 0.0125(5) Uani d 1 . .
H H3A 0.283811 0.263528 0.420476 0.015 Uiso calc 1 . .
H H3B 0.197076 0.289137 0.506596 0.015 Uiso calc 1 . .
H H3C 0.395109 0.189825 0.502333 0.015 Uiso calc 1 . .
C C1 0.4056(5) 0.5506(4) 0.2889(2) 0.0110(6) Uani d 1 . .
C C2 0.2301(5) 0.6263(4) 0.32026(18) 0.0116(6) Uani d 1 . .
C C3 0.4129(5) 0.5226(3) 0.1948(2) 0.0120(6) Uani d 1 . .
C C4 0.0516(5) 0.6804(4) 0.25742(19) 0.0124(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Pt1 S1 3_666 . 180.0 ?
S1 Pt1 S2 3_666 . 89.87(3) ?
S1 Pt1 S2 . 3_666 89.87(3) ?
S1 Pt1 S2 . . 90.13(3) ?
S1 Pt1 S2 3_666 3_666 90.13(3) ?
S2 Pt1 S2 3_666 . 180.0 ?
N3 Pt1 S1 3_666 3_666 90.46(7) ?
N3 Pt1 S1 . 3_666 89.54(7) ?
N3 Pt1 S1 . . 90.46(7) ?
N3 Pt1 S1 3_666 . 89.54(7) ?
N3 Pt1 S2 3_666 . 91.06(7) ?
N3 Pt1 S2 . 3_666 91.06(7) ?
N3 Pt1 S2 . . 88.94(7) ?
N3 Pt1 S2 3_666 3_666 88.94(7) ?
N3 Pt1 N3 . 3_666 180.0 ?
C1 S1 Pt1 . . 100.20(11) ?
C2 S2 Pt1 . . 100.09(10) ?
Pt1 N3 H3A . . 109.5 ?
Pt1 N3 H3B . . 109.5 ?
Pt1 N3 H3C . . 109.5 ?
H3A N3 H3B . . 109.5 ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
C2 C1 S1 . . 124.1(2) ?
C2 C1 C3 . . 120.8(3) ?
C3 C1 S1 . . 114.9(2) ?
C1 C2 S2 . . 124.2(2) ?
C1 C2 C4 . . 119.4(3) ?
C4 C2 S2 . . 116.4(2) ?
N1 C3 C1 . . 178.5(3) ?
N2 C4 C2 . . 179.3(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 S1 3_666 2.3434(8) ?
Pt1 S1 . 2.3434(8) ?
Pt1 S2 . 2.3461(7) ?
Pt1 S2 3_666 2.3461(7) ?
Pt1 N3 3_666 2.055(2) ?
Pt1 N3 . 2.055(2) ?
S1 C1 . 1.747(3) ?
S2 C2 . 1.744(3) ?
N1 C3 . 1.143(4) ?
N2 C4 . 1.138(4) ?
N3 H3A . 0.8900 ?
N3 H3B . 0.8900 ?
N3 H3C . 0.8900 ?
C1 C2 . 1.358(4) ?
C1 C3 . 1.423(4) ?
C2 C4 . 1.433(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3A N2 2_545 0.89 2.16 3.016(3) 160.3 yes
N3 H3B S2 3_566 0.89 2.73 3.610(3) 171.2 yes
N3 H3C N1 4_566 0.89 2.26 3.011(3) 141.9 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 S1 C1 C2 . . . . 6.6(3) ?
Pt1 S1 C1 C3 . . . . -169.3(2) ?
Pt1 S2 C2 C1 . . . . -8.8(3) ?
Pt1 S2 C2 C4 . . . . 169.4(2) ?
S1 C1 C2 S2 . . . . 1.7(4) ?
S1 C1 C2 C4 . . . . -176.5(2) ?
C3 C1 C2 S2 . . . . 177.4(2) ?
C3 C1 C2 C4 . . . . -0.8(5) ?

_cod_database_fobs_code 1558688
