#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/38/4313891.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313891
loop_
_publ_author_name
'Bradley W. Smucker'
'Joshua M. Hudson'
'Mohammad A. Omary'
'Kim R. Dunbar'
_publ_contact_author
;
    Prof. Kim R. Dunbar
    Department of Chemistry
    Texas A&M University
    P.O. Box 30012
    College Station, TX
    7842-3012
    USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         1(979)8457177
_publ_contact_author_phone       1(979)8455235
_publ_section_title
;
 Structural, Magnetic, and Optoelectronic Properties of
 (Diimine)(dithiolato)platinum(II) and -palladium(II) Complexes and Their
 Charge-Transfer Adducts with Nitrile Acceptors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4714
_journal_page_last               4723
_journal_paper_doi               10.1021/ic0259585
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C56 H56 Cl4 N8 O2 Pt2 S8'
_chemical_formula_weight         1661.61
_chemical_name_systematic
; 
Di-[(4,4(-di-tert-butyl-2,2(-bipyridine)platinum
(1,3-dithiole-2-one-4,5-dithiolate)] [7,7,8,8-Tetracyanoquinodimethane ]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.75(3)
_cell_angle_beta                 69.99(3)
_cell_angle_gamma                78.79(3)
_cell_formula_units_Z            1
_cell_length_a                   11.200(2)
_cell_length_b                   12.077(2)
_cell_length_c                   12.708(3)
_cell_measurement_reflns_used    6931
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.78
_cell_volume                     1534.2(6)
_computing_cell_refinement       'SAINT v4.05 (Bruker, 1996)'
_computing_data_collection       'SMART v4.05 (Bruker, 1996)'
_computing_data_reduction        'XPREP SHELXTL v5 (Bruker, 1994)'
_computing_molecular_graphics    'XP SHELXTL v5 (Bruker, 1994)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '5.7 pixels mm-1'
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type
'Bruker Smart 1K CCD Area Detector Diffractometer'
_diffrn_measurement_method       'Omega Scans'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.1520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10016
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.049
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Box-Like
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.028
_refine_diff_density_max         3.548
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          4.250
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4232
_reflns_number_total             6931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0259585si20030213_080256_3.cif
_cod_data_source_block           final[(dbbpy)Pt(dmid)]2[TCNQ].2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1534.2(5)
_cod_database_code               4313891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.60553(3) 0.06225(3) 0.54963(3) 0.02618(11) Uani 1 1 d . . .
S1 S 0.69088(19) 0.20458(17) 0.39388(17) 0.0268(5) Uani 1 1 d . . .
S2 S 0.73016(19) -0.07536(17) 0.46014(17) 0.0241(5) Uani 1 1 d . . .
S3 S 0.89809(19) 0.19683(18) 0.16726(18) 0.0269(5) Uani 1 1 d . . .
S4 S 0.93198(19) -0.05941(18) 0.22866(18) 0.0272(5) Uani 1 1 d . . .
O1 O 1.0668(5) 0.0722(4) 0.0334(5) 0.0303(14) Uani 1 1 d . . .
N1 N 0.4860(5) 0.1775(6) 0.6408(5) 0.0183(14) Uani 1 1 d . . .
N2 N 0.5183(5) -0.0551(5) 0.6999(5) 0.0162(14) Uani 1 1 d . . .
C1 C 0.8023(6) 0.1237(7) 0.3027(6) 0.0225(19) Uani 1 1 d . . .
C2 C 0.8179(7) 0.0087(7) 0.3300(6) 0.0195(18) Uani 1 1 d . . .
C3 C 0.9846(7) 0.0693(7) 0.1239(7) 0.0244(18) Uani 1 1 d . . .
C4 C 0.4757(7) 0.2913(8) 0.6058(7) 0.030(2) Uani 1 1 d . . .
C5 C 0.3842(7) 0.3606(7) 0.6682(7) 0.030(2) Uani 1 1 d . . .
H5A H 0.3804 0.4412 0.6402 0.036 Uiso 1 1 calc R . .
C6 C 0.2973(7) 0.3123(7) 0.7726(6) 0.0231(18) Uani 1 1 d . . .
C7 C 0.3110(7) 0.1919(7) 0.8109(7) 0.0215(19) Uani 1 1 d . . .
C8 C 0.4051(7) 0.1240(7) 0.7450(7) 0.0199(18) Uani 1 1 d . . .
C9 C 0.4277(7) -0.0037(6) 0.7807(6) 0.0175(17) Uani 1 1 d . . .
C10 C 0.3649(7) -0.0719(6) 0.8907(7) 0.0230(18) Uani 1 1 d . . .
H10A H 0.3022 -0.0371 0.9446 0.028 Uiso 1 1 calc R . .
C11 C 0.3977(7) -0.1902(6) 0.9170(6) 0.0212(18) Uani 1 1 d . . .
C12 C 0.4890(8) -0.2386(7) 0.8316(7) 0.029(2) Uani 1 1 d . . .
C13 C 0.5436(7) -0.1675(7) 0.7255(7) 0.0230(19) Uani 1 1 d . . .
C14 C 0.1872(8) 0.3865(6) 0.8406(7) 0.027(2) Uani 1 1 d . . .
C15 C 0.1830(9) 0.3530(9) 0.9690(8) 0.039(2) Uani 1 1 d . . .
C16 C 0.0625(9) 0.3629(9) 0.8349(9) 0.037(2) Uani 1 1 d . . .
C17 C 0.2004(11) 0.5152(8) 0.7947(9) 0.041(3) Uani 1 1 d . . .
C18 C 0.3421(7) -0.2670(7) 1.0396(6) 0.0225(18) Uani 1 1 d . . .
C19 C 0.2149(7) -0.2113(6) 1.1072(6) 0.029(2) Uani 1 1 d . . .
H19A H 0.1841 -0.2622 1.1825 0.044 Uiso 1 1 calc R . .
H19B H 0.1534 -0.1987 1.0664 0.044 Uiso 1 1 calc R . .
H19C H 0.2274 -0.1380 1.1149 0.044 Uiso 1 1 calc R . .
C20 C 0.4400(11) -0.2834(12) 1.1024(10) 0.046(3) Uani 1 1 d . . .
C21 C 0.3200(11) -0.3854(9) 1.0350(11) 0.040(3) Uani 1 1 d . . .
H4A H 0.548(6) 0.333(5) 0.527(5) 0.007(16) Uiso 1 1 d . . .
H7A H 0.264(6) 0.173(5) 0.878(5) 0.000(18) Uiso 1 1 d . . .
H12A H 0.502(7) -0.333(7) 0.850(7) 0.05(2) Uiso 1 1 d . . .
H13A H 0.596(5) -0.205(5) 0.667(5) 0.000(16) Uiso 1 1 d . . .
H15A H 0.109(9) 0.400(7) 1.025(8) 0.07(3) Uiso 1 1 d . . .
H15B H 0.160(6) 0.262(6) 1.015(6) 0.019(19) Uiso 1 1 d . . .
H15C H 0.267(8) 0.373(7) 0.961(7) 0.05(3) Uiso 1 1 d . . .
H16A H -0.013(10) 0.412(9) 0.876(9) 0.10(4) Uiso 1 1 d . . .
H16B H 0.065(7) 0.371(6) 0.755(7) 0.04(3) Uiso 1 1 d . . .
H16C H 0.054(7) 0.280(7) 0.861(7) 0.04(3) Uiso 1 1 d . . .
H17A H 0.102(7) 0.556(6) 0.848(6) 0.03(2) Uiso 1 1 d . . .
H17B H 0.278(7) 0.521(6) 0.810(7) 0.03(2) Uiso 1 1 d . . .
H17C H 0.187(6) 0.540(5) 0.721(6) 0.01(2) Uiso 1 1 d . . .
H20A H 0.394(11) -0.299(10) 1.179(11) 0.12(5) Uiso 1 1 d . . .
H20B H 0.505(11) -0.330(10) 1.081(10) 0.10(5) Uiso 1 1 d . . .
H20C H 0.459(8) -0.213(8) 1.102(8) 0.05(3) Uiso 1 1 d . . .
H21A H 0.296(9) -0.422(8) 1.099(9) 0.06(4) Uiso 1 1 d . . .
H21B H 0.274(10) -0.374(9) 0.991(9) 0.07(4) Uiso 1 1 d . . .
H21C H 0.412(8) -0.434(7) 1.003(7) 0.06(3) Uiso 1 1 d . . .
N3 N 0.3122(6) 0.0452(6) 0.1302(6) 0.0332(18) Uani 1 1 d . . .
N4 N 0.1295(7) 0.3547(7) 0.2536(6) 0.039(2) Uani 1 1 d . . .
C22 C 0.0741(7) 0.0676(7) 0.3933(7) 0.0267(19) Uani 1 1 d . . .
C23 C -0.0196(8) 0.1213(7) 0.4780(8) 0.030(2) Uani 1 1 d . . .
H23A H -0.0342 0.2021 0.4635 0.036 Uiso 1 1 calc R . .
C24 C 0.0853(7) -0.0555(6) 0.4233(7) 0.0220(18) Uani 1 1 d . . .
H24A H 0.1435 -0.0932 0.3695 0.026 Uiso 1 1 calc R . .
C25 C 0.1438(7) 0.1325(7) 0.2902(7) 0.0248(19) Uani 1 1 d . . .
C26 C 0.2390(8) 0.0814(7) 0.2009(7) 0.030(2) Uani 1 1 d . . .
C27 C 0.1342(8) 0.2588(10) 0.2681(7) 0.035(2) Uani 1 1 d . . .
Cl2 Cl 0.3748(3) 0.4379(2) 0.3610(2) 0.0599(7) Uani 1 1 d . B .
C1S C 0.2096(10) 0.4514(9) 0.4359(10) 0.080(4) Uiso 1 1 d . . .
H1SA H 0.1646 0.4235 0.3974 0.096 Uiso 1 1 calc R A 1
H1SB H 0.1956 0.4012 0.5135 0.096 Uiso 1 1 calc R A 1
Cl1 Cl 0.2198(11) 0.6125(10) 0.4495(11) 0.047(4) Uiso 0.25 1 d P B 2
Cl1C Cl 0.1221(13) 0.5524(11) 0.5002(12) 0.061(3) Uiso 0.25 1 d P B 3
Cl1B Cl 0.1420(16) 0.5939(13) 0.4463(14) 0.073(4) Uiso 0.25 1 d P B 1
Cl1D Cl 0.1825(13) 0.5882(11) 0.4784(11) 0.033(3) Uiso 0.25 1 d P B 4
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N2 80.6(2) . . ?
N1 Pt1 S1 93.82(18) . . ?
N2 Pt1 S1 174.42(18) . . ?
N1 Pt1 S2 175.77(18) . . ?
N2 Pt1 S2 95.15(17) . . ?
S1 Pt1 S2 90.40(8) . . ?
C1 S1 Pt1 101.7(3) . . ?
C2 S2 Pt1 102.1(3) . . ?
C1 S3 C3 96.3(4) . . ?
C2 S4 C3 96.9(4) . . ?
C4 N1 C8 119.6(6) . . ?
C4 N1 Pt1 126.7(5) . . ?
C8 N1 Pt1 113.5(5) . . ?
C13 N2 C9 118.9(6) . . ?
C13 N2 Pt1 127.2(5) . . ?
C9 N2 Pt1 113.9(5) . . ?
C2 C1 S1 123.0(6) . . ?
C2 C1 S3 117.5(6) . . ?
S1 C1 S3 119.5(5) . . ?
C1 C2 S2 122.8(6) . . ?
C1 C2 S4 117.5(6) . . ?
S2 C2 S4 119.7(4) . . ?
O1 C3 S4 125.0(6) . . ?
O1 C3 S3 123.2(6) . . ?
S4 C3 S3 111.8(4) . . ?
N1 C4 C5 122.3(7) . . ?
C4 C5 C6 121.0(7) . . ?
C7 C6 C5 116.4(7) . . ?
C7 C6 C14 121.0(7) . . ?
C5 C6 C14 122.5(7) . . ?
C6 C7 C8 121.1(7) . . ?
N1 C8 C7 119.5(7) . . ?
N1 C8 C9 116.1(6) . . ?
C7 C8 C9 124.4(7) . . ?
N2 C9 C10 120.7(6) . . ?
N2 C9 C8 115.5(6) . . ?
C10 C9 C8 123.8(7) . . ?
C11 C10 C9 119.1(7) . . ?
C10 C11 C12 118.2(7) . . ?
C10 C11 C18 121.2(7) . . ?
C12 C11 C18 120.5(7) . . ?
C13 C12 C11 119.6(8) . . ?
N2 C13 C12 123.5(8) . . ?
C16 C14 C17 109.1(8) . . ?
C16 C14 C6 109.0(6) . . ?
C17 C14 C6 112.6(7) . . ?
C16 C14 C15 108.3(7) . . ?
C17 C14 C15 107.4(7) . . ?
C6 C14 C15 110.2(7) . . ?
C20 C18 C21 109.1(9) . . ?
C20 C18 C19 109.3(7) . . ?
C21 C18 C19 107.9(7) . . ?
C20 C18 C11 106.7(7) . . ?
C21 C18 C11 111.1(7) . . ?
C19 C18 C11 112.6(6) . . ?
C25 C22 C24 123.4(8) . . ?
C25 C22 C23 121.5(7) . . ?
C24 C22 C23 115.0(7) . . ?
C24 C23 C22 119.8(7) 2_556 . ?
C23 C24 C22 125.1(7) 2_556 . ?
C22 C25 C27 120.5(7) . . ?
C22 C25 C26 123.3(7) . . ?
C27 C25 C26 115.9(7) . . ?
N3 C26 C25 178.0(9) . . ?
N4 C27 C25 177.5(10) . . ?
Cl1C C1S Cl1B 23.7(6) . . ?
Cl1C C1S Cl2 130.1(9) . . ?
Cl1B C1S Cl2 115.2(8) . . ?
Cl1C C1S Cl1D 25.9(5) . . ?
Cl1B C1S Cl1D 22.0(6) . . ?
Cl2 C1S Cl1D 104.2(7) . . ?
Cl1C C1S Cl1 39.7(6) . . ?
Cl1B C1S Cl1 28.1(6) . . ?
Cl2 C1S Cl1 91.0(6) . . ?
Cl1D C1S Cl1 14.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.059(6) . ?
Pt1 N2 2.066(6) . ?
Pt1 S1 2.261(2) . ?
Pt1 S2 2.266(2) . ?
S1 C1 1.750(7) . ?
S2 C2 1.735(8) . ?
S3 C1 1.759(8) . ?
S3 C3 1.781(8) . ?
S4 C2 1.750(7) . ?
S4 C3 1.769(8) . ?
O1 C3 1.197(8) . ?
N1 C4 1.309(9) . ?
N1 C8 1.375(9) . ?
N2 C13 1.296(8) . ?
N2 C9 1.373(8) . ?
C1 C2 1.320(10) . ?
C4 C5 1.373(10) . ?
C5 C6 1.387(10) . ?
C6 C7 1.385(10) . ?
C6 C14 1.540(10) . ?
C7 C8 1.397(10) . ?
C8 C9 1.470(10) . ?
C9 C10 1.414(10) . ?
C10 C11 1.372(9) . ?
C11 C12 1.396(10) . ?
C11 C18 1.542(10) . ?
C12 C13 1.372(11) . ?
C14 C16 1.507(12) . ?
C14 C17 1.507(11) . ?
C14 C15 1.547(12) . ?
C18 C20 1.517(13) . ?
C18 C21 1.519(13) . ?
C18 C19 1.534(9) . ?
N3 C26 1.123(9) . ?
N4 C27 1.111(10) . ?
C22 C25 1.367(10) . ?
C22 C24 1.412(10) . ?
C22 C23 1.434(10) . ?
C23 C24 1.323(10) 2_556 ?
C24 C23 1.323(10) 2_556 ?
C25 C27 1.456(12) . ?
C25 C26 1.462(11) . ?
Cl2 C1S 1.768(11) . ?
C1S Cl1C 1.641(15) . ?
C1S Cl1B 1.764(17) . ?
C1S Cl1D 1.826(15) . ?
C1S Cl1 2.031(15) . ?
