Synthesis, Structure, and Electronic Properties of Monomeric and Dimeric Trispyrazolylborate Platinum(II) Hydride Complexes
Stefan Reinartz; Mu-Hyun Baik; Peter S. White; Maurice Brookhart; Joseph L. Templeton; Inorganic Chemistry 40 (2001) 4726–4732; doi:10.1021/ic010099q

data_4320173
_publ_section_title
;
 Synthesis, Structure, and Electronic Properties of Monomeric and Dimeric
 Trispyrazolylborate Platinum(II) Hydride Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4726
_journal_page_last               4732
_journal_paper_doi               10.1021/ic010099q
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'Pt B2 C49 H39 F24 N7 '
_chemical_formula_sum            'C49 H39 B2 F24 N7 Pt'
_chemical_formula_weight         1398.55
_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'
_cell_angle_alpha                78.741(1)
_cell_angle_beta                 87.858(1)
_cell_angle_gamma                62.287(1)
_cell_formula_units_Z            2
_cell_length_a                   12.8129(4)
_cell_length_b                   13.0993(4)
_cell_length_c                   18.9928(6)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    193
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.50
_cell_volume                     2762.52(15)
_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  0.027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46864
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.65
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             1370.75
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.27
_refine_diff_density_min         -0.94
_refine_ls_extinction_coef       0.5233(352)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13812
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.007
_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         0.043
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          13812
_reflns_number_total             16085
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic010099q_2.cif
_cod_data_source_block           c00054
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_formula_sum        'Pt B2 C49 H39 F24 N7 '
_cod_database_code               4320173