Active Role of a Germylene Ligand in Promoting Reactions of Platinum Complexes with Oxygen and Sulfur Dioxide
K. E. Litz; M. M. Banaszak Holl; J. W. Kampf; G. B. Carpenter; Inorganic Chemistry 37 (1998) 6461–6469; doi:10.1021/ic9808044

data_4323216
_publ_section_title
;
 Active Role of a Germylene Ligand in Promoting Reactions of Platinum
 Complexes with Oxygen and Sulfur Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6461
_journal_page_last               6469
_journal_paper_doi               10.1021/ic9808044
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C26 H70 Ge N2 O4.5 P2 Pt S Si4'
_chemical_formula_weight         956.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.683
_cell_length_b                   22.6072(2)
_cell_length_c                   17.19130(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.16
_cell_volume                     4526.34(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens SMART-CCD'
_diffrn_measurement_method       '\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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46853
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_obs          0.0264
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+8.9901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0755
_refine_ls_wR_factor_obs         0.0728
_reflns_number_observed          10380
_reflns_number_total             11512
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9808044_3.cif
_cod_data_source_block           ptsulf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+8.9901P] 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^)+(0.0325P)^2^+8.9901P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4526.19(5)
_cod_original_formula_sum        'C26 H70 Ge N2 O4.50 P2 Pt S Si4'
_cod_database_code               4323216