Reactivity of Platinum Iminoboryl Complexes toward Covalent Element−Hydrogen Bonds of Opposing Polarity
Braunschweig, Holger; Matz, Ferdinand; Radacki, Krzysztof; Schneider, Achim; Organometallics 29 (2010) 3457–; doi:10.1021/om1004868

data_4066479
_publ_section_title
;
 Reactivity of Platinum Iminoboryl Complexes toward Covalent
 Element&#x2212;Hydrogen Bonds of Opposing Polarity
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3457
_journal_paper_doi               10.1021/om1004868
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety
'    C84 H154 B4 Br2 N2 O4 P4 Pt2 Si2, 3(C6 H6)'
_chemical_formula_sum            'C102 H172 B4 Br2 N2 O4 P4 Pt2 Si2'
_chemical_formula_weight         2263.72
_chemical_name_common
;
?
;
_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                82.860(2)
_cell_angle_beta                 76.086(2)
_cell_angle_gamma                78.028(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4059(4)
_cell_length_b                   12.1420(4)
_cell_length_c                   20.5196(7)
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.987
_cell_measurement_theta_min      2.281
_cell_volume                     2690.09(16)
_computing_cell_refinement       'Saint+ ver. 7.53A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2008.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.53A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91400
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.994
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         12728
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s2^(Fo2^)+(0.0443P)2^+14.2878P] where P=(Fo2^+2Fc2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                11995
_reflns_number_total             12728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1004868_si_001.cif
_cod_data_source_block           6
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066479