[Bis(2-diphenylphosphinoethyl) sulfide-κ^3^<i>P</i>,<i>S</i>,<i>P</i>'](triphenylphosphine-κ<i>P</i>)platinum(II) diperchlorate acetone solvate
Andreasen, Lars V.; Hazell, Alan; Wernberg, Ole; Acta Crystallographica Section C 58 (2002) m385–m387; doi:10.1107/S0108270102009186

data_2012817
_publ_section_title
;[Bis(2-diphenylphosphinoethyl)
 sulfide-\k^3^<i>P</i>,<i>S</i>,<i>P</i>'](triphenylphosphine-\k<i>P</i>)platinum(II)
 diperchlorate acetone solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m385
_journal_page_last               m387
_journal_paper_doi               10.1107/S0108270102009186
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Pt (C28 H28 P2 S) (C18 H15 P)] (Cl O4)2 , C3 H6 O'
_chemical_formula_moiety         'C46 H43 P3 Pt S 2+ , 2Cl O4 - , C3 H6 O'
_chemical_formula_sum            'C49 H49 Cl2 O9 P3 Pt S'
_chemical_formula_weight         1172.84
_chemical_name_systematic
;
[Bis(2-diphenylphosphinoethyl) sulfide-\k^3^P,S,P'](triphenylphosphine-
\kP)platinum(II) diperchlorate acetone solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.698(3)
_cell_length_b                   15.337(3)
_cell_length_c                   19.957(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.0
_cell_volume                     4804.9(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare et al., 1996) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41330
_diffrn_reflns_reduction_process 0
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.3(2)
_refine_diff_density_min         -1.5(2)
_refine_ls_extinction_coef       88(9)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                5723
_reflns_number_total             7613
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gg1116.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 42 times.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_database_code               2012817
_cod_database_fobs_code          2012817