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
Witold Paw; Rene J. Lachicotte; Richard Eisenberg; Inorganic Chemistry 37 (1998) 4139–4141; doi:10.1021/ic971557r

data_4322929
_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       '\w 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/[\s^2^(Fo^2^)+(0.0362P)^2^+14.1414P] where P=(Fo^2^+2Fc^2^)/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