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_4340827
_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_moiety         'C42 H38 O2 P2 Pt S2, C2 H4 Cl2'
_chemical_formula_sum            'C44 H42 Cl2 O2 P2 Pt S2'
_chemical_formula_weight         994.83
_chemical_name_systematic
; 
 (1,2-Bis(diphenylphosphino)ethane)(1,2-bis(4-methoxyphenyl) 
 ethene-1,2-dithiolato)platinum(II) 1,2-dichloroethane 
 solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.592(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.093(4)
_cell_length_b                   13.429(2)
_cell_length_c                   27.953(5)
_cell_measurement_reflns_used    9068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.49
_cell_volume                     8115(2)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            138117
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_correction_T_min  0.3616
_exptl_absorpt_correction_type   'integration numerical gaussian'
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slat
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         19435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+11.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                15288
_reflns_number_total             19435
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501273b_si_002.cif
_cod_data_source_block           jpd295_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340827