Synthesis and Ligand Substitution Reactions of a Mesitylphosphido-Bridged Platinum(II) Dimer
Igor V. Kourkine; Michael B. Chapman; David S. Glueck; Klaus Eichele; Roderick E. Wasylishen; Glenn P. A. Yap; Louise M. Liable-Sands; Arnold L. Rheingold; Inorganic Chemistry 35 (1996) 1478–1485; doi:10.1021/ic951020i

data_4323791
_publ_section_title
;
 Synthesis and Ligand Substitution Reactions of a Mesitylphosphido-Bridged
 Platinum(II) Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1478
_journal_page_last               1485
_journal_paper_doi               10.1021/ic951020i
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C36 H37 Cl3 P3 Pt'
_chemical_formula_weight         864.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                77.52(4)
_cell_angle_beta                 65.80(4)
_cell_angle_gamma                81.87(5)
_cell_formula_units_Z            1
_cell_length_a                   12.449(7)
_cell_length_b                   12.510(7)
_cell_length_c                   12.926(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      4
_cell_measurement_theta_min      20
_cell_volume                     1789.6(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  XL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6602
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   ellipsoid
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.802
_exptl_crystal_description       block
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_goodness_of_fit_obs   0.983
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_restrained_S_obs      0.983
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_obs          0.0284
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0631
_refine_ls_wR_factor_obs         0.0616
_reflns_number_observed          5320
_reflns_number_total             6295
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951020i_1.cif
_cod_data_source_block           glu10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] 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^)+(0.0340P)^2^+0.0000P] 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        1789.6(17)
_cod_database_code               4323791