A Structural and Spectroscopic Investigation of Octahedral Platinum Bis(dithiolene)phosphine Complexes: Platinum Dithiolene Internal Redox Chemistry Induced by Phosphine Association.
Chandrasekaran, P.; Greene, Angelique F.; Lillich, Karen; Capone, Stephen; Mague, Joel T.; DeBeer, Serena; Donahue, James P.; Inorganic chemistry 53 (2014) 9192–9205; doi:10.1021/ic501273b

data_4340832
_publ_section_title
;
 A Structural and Spectroscopic Investigation of Octahedral Platinum
 Bis(dithiolene)phosphine Complexes: Platinum Dithiolene Internal Redox
 Chemistry Induced by Phosphine Association.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9192
_journal_page_last               9205
_journal_paper_doi               10.1021/ic501273b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C40 H36 P2 Pd S2'
_chemical_formula_weight         749.15
_chemical_name_systematic
; 
 (2,3-cis-but-2-enedithiolato-\k^2^S,S')bis(triphenyl
phosphine)palladium(II)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.862(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0024(4)
_cell_length_b                   10.9590(4)
_cell_length_c                   17.4224(7)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.20
_cell_volume                     1693.45(12)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'XM (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29561
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_correction_T_min  0.8382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.1039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                8567
_reflns_number_total             8645
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501273b_si_002.cif
_cod_data_source_block           jpd167_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340821--4340833.cif.
;
_cod_original_cell_volume        1693.5(1)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4340832