Synthesis, Structure, and DFT Calculation of (Phosphino-o-carboranyl)silyl Group 10 Metal Complexes: Formation of Stable trans-Bis(P,Si-chelate)metal Complexes
Young-Joo Lee; Jong-Dae Lee; Sung-Joon Kim; Samrok Keum; Jaejung Ko; Il-Hwan Suh; Minserk Cheong; Sang Ook Kang; Organometallics 23 (2004) 203–214; doi:10.1021/om034112l

data_4060221
_publ_section_title
;
 Synthesis, Structure, and DFT Calculation of
 (Phosphino-o-carboranyl)silyl Group 10 Metal Complexes: Formation of
 Stable trans-Bis(P,Si-chelate)metal Complexes
;
_journal_name_full               Organometallics
_journal_page_first              203
_journal_page_last               214
_journal_paper_doi               10.1021/om034112l
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety
;
?
;
_chemical_formula_sum            'C19 H44 B20 P2 Pt Si2'
_chemical_formula_weight         810.03
_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-97
_cell_angle_alpha                104.516(5)
_cell_angle_beta                 106.106(4)
_cell_angle_gamma                98.033(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6548(3)
_cell_length_b                   11.0158(8)
_cell_length_c                   11.0685(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.11
_cell_measurement_theta_min      11.30
_cell_volume                     956.32(10)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.2 (Hall & Stewart, 1992)'
_computing_molecular_graphics    'ORTEP3 (Jonson & Burrett, 1998)'
_computing_publication_material  SHELXL-97(Sheldrick,1997)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4060
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        2.83
_diffrn_standards_interval_count 3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_obs          0.0288
_refine_ls_shift/esd_max         5.158
_refine_ls_shift/esd_mean        0.236
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0732
_refine_ls_wR_factor_obs         0.0722
_reflns_number_observed          3709
_reflns_number_total             3758
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0479P)^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^)+(0.0479P)^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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H44 B20 P2 Si2 Pt'
_cod_database_code               4060221