Five-Coordinate Trispyrazolylborate Dihydridosilyl Platinum(IV) Complexes
Stefan Reinartz; Peter S. White; Maurice Brookhart; Joseph L. Templeton; Journal of the American Chemical Society 123 (2001) 6425–6426; doi:10.1021/ja0104047

data_4115604
_publ_section_title
;
 Five-Coordinate Trispyrazolylborate Dihydridosilyl Platinum(IV) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6425
_journal_page_last               6426
_journal_paper_doi               10.1021/ja0104047
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'Pt C61 H66 B2 N6 F24 Si O2 '
_chemical_formula_sum            'C61 H66 B2 F24 N6 O2 Pt Si'
_chemical_formula_weight         1615.97
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.457(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.4242(5)
_cell_length_b                   22.4768(8)
_cell_length_c                   25.1848(9)
_cell_measurement_reflns_used    7737
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.50
_cell_volume                     7001.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76373
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.12
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             3230.04
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       0.9316(1357)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         11787
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          11787
_reflns_number_total             16014
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ja0104047.cif
_cod_data_source_block           c00108
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' 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^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Pt C61 H66 B2 N6 F24 Si O2 '
_cod_database_code               4115604