#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322929.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_4322929
loop_
_publ_author_name
'Witold Paw'
'Rene J. Lachicotte'
'Richard Eisenberg'
_publ_section_title
;
 Synthesis and Characterization of
 (Di-tert-butylbipyridine)bis(pyridine-4-thiolato)platinum(II),
 Pt(dbbpy)(S-4-py)2: A Synthon for Supramolecular Systems Containing the
 Platinum Diimine Bis(Thiolate) Chromophore
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4139
_journal_page_last               4141
_journal_paper_doi               10.1021/ic971557r
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C28 H32 N4 Pt S2'
_chemical_formula_weight         683.79
_chemical_name_common
(di-t-butylbipyridine)bis(4-pyridylthiolato)platinum(II)
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                113.5590(10)
_cell_angle_beta                 97.0060(10)
_cell_angle_gamma                95.6940(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8484(3)
_cell_length_b                   11.4826(5)
_cell_length_c                   13.3472(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1354.95(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7998
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    5.356
_exptl_absorpt_correction_T_max  0.927983
_exptl_absorpt_correction_T_min  0.735216
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Cluster
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_obs          0.0679
_refine_ls_shift/esd_max         -0.051
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+14.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_obs         0.1222
_reflns_number_observed          4585
_reflns_number_total             5683
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971557r.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+14.1414P] 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^)+(0.0362P)^2^+14.1414P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322929
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.87016(4) 0.29124(4) -0.00485(4) 0.02846(13) Uani 1 d . .
S1 S 0.7665(3) 0.1480(3) -0.1805(2) 0.0383(7) Uani 1 d . .
S2 S 1.0704(3) 0.3139(3) -0.0714(2) 0.0371(6) Uani 1 d . .
N1 N 0.9475(7) 0.4263(8) 0.1544(7) 0.023(2) Uani 1 d . .
N2 N 0.7015(8) 0.2820(8) 0.0703(7) 0.030(2) Uani 1 d . .
N3 N 0.4274(11) 0.3295(12) -0.3053(10) 0.060(3) Uani 1 d . .
N4 N 1.2458(9) -0.0642(10) -0.1817(8) 0.042(2) Uani 1 d . .
C11 C 1.0709(10) 0.5013(10) 0.1909(9) 0.033(2) Uani 1 d . .
H11A H 1.1378(10) 0.4837(10) 0.1435(9) 0.040 Uiso 1 calc R .
C21 C 1.1064(10) 0.6025(10) 0.2932(9) 0.034(2) Uani 1 d . .
H21A H 1.1961(10) 0.6530(10) 0.3150(9) 0.041 Uiso 1 calc R .
C31 C 1.0123(10) 0.6315(10) 0.3646(9) 0.033(2) Uani 1 d . .
C41 C 0.8830(9) 0.5529(10) 0.3265(9) 0.031(2) Uani 1 d . .
H41A H 0.8149(9) 0.5694(10) 0.3730(9) 0.038 Uiso 1 calc R .
C51 C 0.8517(10) 0.4518(10) 0.2230(8) 0.030(2) Uani 1 d . .
C61 C 0.7190(10) 0.3634(9) 0.1791(8) 0.026(2) Uani 1 d . .
C71 C 0.6193(10) 0.3626(10) 0.2435(8) 0.030(2) Uani 1 d . .
H71A H 0.6359(10) 0.4200(10) 0.3199(8) 0.036 Uiso 1 calc R .
C81 C 0.4929(9) 0.2766(9) 0.1954(8) 0.027(2) Uani 1 d . .
C91 C 0.4777(10) 0.1944(11) 0.0849(9) 0.036(2) Uani 1 d . .
H91A H 0.3942(10) 0.1351(11) 0.0489(9) 0.043 Uiso 1 calc R .
C101 C 0.5819(10) 0.1974(10) 0.0266(9) 0.032(2) Uani 1 d . .
H10A H 0.5696(10) 0.1367(10) -0.0486(9) 0.038 Uiso 1 calc R .
C111 C 1.0502(11) 0.7416(12) 0.4798(9) 0.042(3) Uani 1 d . .
C121 C 1.0736(30) 0.6846(27) 0.5693(23) 0.084(9) Uiso 0.63(3) d P .
C122 C 1.1783(40) 0.6975(36) 0.5383(30) 0.056(11) Uiso 0.37(3) d P .
C131 C 0.9194(23) 0.8202(22) 0.5106(18) 0.061(7) Uiso 0.63(3) d P .
C132 C 0.9440(46) 0.7525(45) 0.5464(37) 0.076(14) Uiso 0.37(3) d P .
C141 C 1.1781(25) 0.8409(22) 0.4993(19) 0.060(7) Uiso 0.63(3) d P .
C142 C 1.1144(43) 0.8670(38) 0.4664(33) 0.059(11) Uiso 0.37(3) d P .
C151 C 0.3841(10) 0.2755(10) 0.2679(9) 0.033(2) Uani 1 d . .
C161 C 0.2427(11) 0.2051(13) 0.1981(10) 0.052(3) Uani 1 d . .
H16A H 0.2506(11) 0.1169(13) 0.1487(10) 0.079 Uiso 1 calc R .
H16B H 0.2095(11) 0.2503(13) 0.1536(10) 0.079 Uiso 1 calc R .
H16C H 0.1770(11) 0.2028(13) 0.2471(10) 0.079 Uiso 1 calc R .
C171 C 0.4338(12) 0.2076(14) 0.3409(11) 0.060(4) Uani 1 d . .
H17A H 0.4444(12) 0.1195(14) 0.2935(11) 0.090 Uiso 1 calc R .
H17B H 0.3655(12) 0.2052(14) 0.3880(11) 0.090 Uiso 1 calc R .
H17C H 0.5232(12) 0.2548(14) 0.3879(11) 0.090 Uiso 1 calc R .
C181 C 0.3699(12) 0.4120(12) 0.3436(11) 0.055(3) Uani 1 d . .
H18A H 0.4604(12) 0.4584(12) 0.3889(11) 0.083 Uiso 1 calc R .
H18B H 0.3039(12) 0.4093(12) 0.3923(11) 0.083 Uiso 1 calc R .
H18C H 0.3362(12) 0.4564(12) 0.2986(11) 0.083 Uiso 1 calc R .
C12 C 0.6373(10) 0.2200(11) -0.2232(9) 0.035(2) Uani 1 d . .
C22 C 0.6059(11) 0.3406(11) -0.1606(10) 0.041(3) Uani 1 d . .
H22A H 0.6558(11) 0.3894(11) -0.0873(10) 0.049 Uiso 1 calc R .
C32 C 0.5040(12) 0.3899(14) -0.2030(11) 0.051(3) Uani 1 d . .
H32A H 0.4864(12) 0.4726(14) -0.1568(11) 0.061 Uiso 1 calc R .
C42 C 0.4566(12) 0.2119(15) -0.3642(11) 0.056(4) Uani 1 d . .
H42A H 0.4034(12) 0.1643(15) -0.4365(11) 0.067 Uiso 1 calc R .
C52 C 0.5559(11) 0.1548(12) -0.3292(10) 0.044(3) Uani 1 d . .
H52A H 0.5696(11) 0.0711(12) -0.3765(10) 0.053 Uiso 1 calc R .
C13 C 1.1285(9) 0.1651(10) -0.1163(8) 0.028(2) Uani 1 d . .
C23 C 1.2426(11) 0.1517(11) -0.1719(8) 0.040(3) Uani 1 d . .
H23A H 1.2829(11) 0.2196(11) -0.1878(8) 0.048 Uiso 1 calc R .
C33 C 1.2941(12) 0.0376(12) -0.2026(10) 0.046(3) Uani 1 d . .
H33A H 1.3697(12) 0.0293(12) -0.2416(10) 0.055 Uiso 1 calc R .
C43 C 1.1349(10) -0.0471(10) -0.1308(9) 0.035(2) Uani 1 d . .
H43A H 1.0956(10) -0.1157(10) -0.1153(9) 0.042 Uiso 1 calc R .
C53 C 1.0747(10) 0.0604(10) -0.0997(9) 0.035(2) Uani 1 d . .
H53A H 0.9947(10) 0.0633(10) -0.0662(9) 0.043 Uiso 1 calc R .
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'
S S 0.1246 0.1234 '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'
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
N2 Pt N1 79.5(3) . . ?
N2 Pt S1 96.7(2) . . ?
N1 Pt S1 175.0(2) . . ?
N2 Pt S2 174.4(2) . . ?
N1 Pt S2 94.9(2) . . ?
S1 Pt S2 88.88(10) . . ?
C12 S1 Pt 106.3(4) . . ?
C13 S2 Pt 107.4(3) . . ?
C11 N1 C51 118.1(9) . . ?
C11 N1 Pt 127.1(7) . . ?
C51 N1 Pt 114.1(6) . . ?
C101 N2 C61 116.9(8) . . ?
C101 N2 Pt 127.6(7) . . ?
C61 N2 Pt 115.2(6) . . ?
C42 N3 C32 114.0(10) . . ?
C43 N4 C33 113.6(10) . . ?
N1 C11 C21 123.4(9) . . ?
C31 C21 C11 120.2(9) . . ?
C21 C31 C41 116.4(10) . . ?
C21 C31 C111 121.3(9) . . ?
C41 C31 C111 122.3(9) . . ?
C51 C41 C31 121.4(9) . . ?
N1 C51 C41 120.4(9) . . ?
N1 C51 C61 115.4(9) . . ?
C41 C51 C61 124.2(9) . . ?
N2 C61 C71 122.3(9) . . ?
N2 C61 C51 114.8(8) . . ?
C71 C61 C51 122.9(9) . . ?
C61 C71 C81 119.9(9) . . ?
C91 C81 C71 116.7(9) . . ?
C91 C81 C151 123.8(9) . . ?
C71 C81 C151 119.4(9) . . ?
C81 C91 C101 120.5(10) . . ?
N2 C101 C91 123.5(10) . . ?
C132 C111 C31 114.0(20) . . ?
C132 C111 C141 128.2(22) . . ?
C31 C111 C141 116.3(11) . . ?
C132 C111 C121 64.7(20) . . ?
C31 C111 C121 109.2(13) . . ?
C141 C111 C121 108.2(15) . . ?
C132 C111 C122 106.2(23) . . ?
C31 C111 C122 102.5(15) . . ?
C141 C111 C122 74.4(16) . . ?
C121 C111 C122 42.9(15) . . ?
C132 C111 C142 118.4(25) . . ?
C31 C111 C142 107.9(16) . . ?
C141 C111 C142 32.0(14) . . ?
C121 C111 C142 136.2(20) . . ?
C122 C111 C142 106.4(21) . . ?
C132 C111 C131 40.9(18) . . ?
C31 C111 C131 110.6(11) . . ?
C141 C111 C131 107.5(14) . . ?
C121 C111 C131 104.4(14) . . ?
C122 C111 C131 140.7(16) . . ?
C142 C111 C131 83.3(18) . . ?
C122 C121 C111 70.8(24) . . ?
C122 C121 C132 122.2(33) . . ?
C111 C121 C132 53.4(19) . . ?
C121 C122 C111 66.3(23) . . ?
C121 C122 C141 107.0(29) . . ?
C111 C122 C141 50.5(13) . . ?
C132 C131 C111 59.3(26) . . ?
C131 C132 C111 79.8(31) . . ?
C131 C132 C121 139.1(42) . . ?
C111 C132 C121 61.9(20) . . ?
C142 C141 C111 78.1(33) . . ?
C142 C141 C122 133.2(38) . . ?
C111 C141 C122 55.1(14) . . ?
C141 C142 C111 69.8(32) . . ?
C181 C151 C161 108.7(9) . . ?
C181 C151 C171 108.2(10) . . ?
C161 C151 C171 109.5(10) . . ?
C181 C151 C81 110.7(8) . . ?
C161 C151 C81 111.8(9) . . ?
C171 C151 C81 107.8(8) . . ?
C22 C12 C52 114.9(10) . . ?
C22 C12 S1 125.6(8) . . ?
C52 C12 S1 119.5(9) . . ?
C32 C22 C12 121.0(11) . . ?
C22 C32 N3 124.5(13) . . ?
N3 C42 C52 125.7(12) . . ?
C42 C52 C12 119.8(12) . . ?
C53 C13 C23 116.7(10) . . ?
C53 C13 S2 125.7(7) . . ?
C23 C13 S2 117.5(8) . . ?
C33 C23 C13 118.3(10) . . ?
C23 C33 N4 125.4(11) . . ?
N4 C43 C53 125.2(10) . . ?
C43 C53 C13 120.6(10) . . ?
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
Pt N2 2.057(8) . ?
Pt N1 2.059(8) . ?
Pt S1 2.291(3) . ?
Pt S2 2.293(3) . ?
S1 C12 1.742(11) . ?
S2 C13 1.751(10) . ?
N1 C11 1.330(12) . ?
N1 C51 1.366(12) . ?
N2 C101 1.350(12) . ?
N2 C61 1.355(12) . ?
N3 C42 1.34(2) . ?
N3 C32 1.34(2) . ?
N4 C43 1.346(13) . ?
N4 C33 1.361(15) . ?
C11 C21 1.367(15) . ?
C21 C31 1.379(14) . ?
C31 C41 1.394(13) . ?
C31 C111 1.521(15) . ?
C41 C51 1.376(14) . ?
C51 C61 1.468(14) . ?
C61 C71 1.382(13) . ?
C71 C81 1.411(13) . ?
C81 C91 1.376(14) . ?
C81 C151 1.531(13) . ?
C91 C101 1.367(14) . ?
C111 C132 1.44(4) . ?
C111 C141 1.53(2) . ?
C111 C121 1.58(3) . ?
C111 C122 1.63(4) . ?
C111 C142 1.60(4) . ?
C111 C131 1.64(2) . ?
C121 C122 1.17(4) . ?
C121 C132 1.62(5) . ?
C122 C141 1.91(4) . ?
C131 C132 1.09(4) . ?
C141 C142 0.87(4) . ?
C151 C181 1.52(2) . ?
C151 C161 1.523(14) . ?
C151 C171 1.538(15) . ?
C12 C22 1.39(2) . ?
C12 C52 1.401(15) . ?
C22 C32 1.371(15) . ?
C42 C52 1.37(2) . ?
C13 C53 1.375(14) . ?
C13 C23 1.408(13) . ?
C23 C33 1.38(2) . ?
C43 C53 1.357(14) . ?
