Reactivity of Boryl Complexes: Synthesis and Structure of New Neutral and Cationic Platinum Boryls and Borylenes
Arnold, Nicole; Braunschweig, Holger; Brenner, Peter; Jimenez-Halla, J. Oscar C.; Kupfer, Thomas; Radacki, Krzysztof; Organometallics 31 (2012) 1897–; doi:10.1021/om2012248

data_4076461
_publ_section_title
;
 Reactivity of Boryl Complexes: Synthesis and Structure of New Neutral and
 Cationic Platinum Boryls and Borylenes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1897
_journal_paper_doi               10.1021/om2012248
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C45 H77 B Br P2 Pt, B Br4, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H81 B2 Br5 Cl4 P2 Pt'
_chemical_formula_weight         1466.12
_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                94.6170(10)
_cell_angle_beta                 109.7320(10)
_cell_angle_gamma                110.2040(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9450(7)
_cell_length_b                   14.6747(8)
_cell_length_c                   16.4135(9)
_cell_measurement_reflns_used    7106
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.41
_cell_volume                     2892.3(3)
_computing_cell_refinement       'Saint-NT v. 6.45'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 6.45'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'graphite''CCD area detector'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67009
_diffrn_reflns_theta_full        26.11
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.189982792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs2.0 (Sheldrick 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+4.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                10322
_reflns_number_total             11479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012248_si_002.cif
_cod_data_source_block           12
_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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4076461