A Cationic Rhenium‒Platinum Complex: <i>fac</i>-Tricarbonylrhenium-bis[μ-methylaminobis(difluorophosphine)]-triphenylphosphineplatinum Trifluoromethanesulfonate
Mague, J. T.; Lin, Z.; Acta Crystallographica Section C 51 (1995) 2508–2510; doi:10.1107/S0108270195006470

data_2004231
_publ_section_title
;A Cationic Rhenium--Platinum Complex:
 <i>fac</i>-Tricarbonylrhenium-bis[\m-methylaminobis(difluorophosphine)]-triphenylphosphineplatinum
 Trifluoromethanesulfonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2508
_journal_page_last               2510
_journal_paper_doi               10.1107/S0108270195006470
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural
;
[Re(CO)3(\m-CH3N(PF2)2)2Pt(P(C6H5)3)],CF3SO3
;
_chemical_formula_sum            'C24 H21 F11 N2 O6 P5 Pt Re S'
_chemical_formula_weight         1210.65
_chemical_name_systematic
;
fac-tricarbonylrheniumbis[\m-methylaminobis(difluorophosphine)]triphenyl
phosphineplatinum(Re-Pt) trifluoromethanesulfonate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (1974)'
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 114.560(10)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            2
_cell_length_a                   11.274(2)
_cell_length_b                   14.2626(9)
_cell_length_c                   12.3750(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1809.8(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN CIF VAX'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'Patterson and Fourier methods'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3896
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        -5.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.657
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.22
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.327
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          2976
_reflns_number_total             3698
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            cr1192.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1809.8(7)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C24 H21 F11 N2 O6 P5 Pt1 Re1 S1'
_cod_database_code               2004231
_cod_database_fobs_code          2004231