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_4076463
_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         'C36 H66 B Cl3 P2 Pt'
_chemical_formula_sum            'C36 H66 B Cl3 P2 Pt'
_chemical_formula_weight         873.08
_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                86.581(4)
_cell_angle_beta                 80.101(4)
_cell_angle_gamma                60.653(3)
_cell_formula_units_Z            2
_cell_length_a                   9.812(2)
_cell_length_b                   9.835(2)
_cell_length_c                   23.552(5)
_cell_measurement_reflns_used    874
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.37
_cell_volume                     1950.8(7)
_computing_cell_refinement       'Saint+ NT ver. 7.53A (Bruker AXS)'
_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_data_reduction        'Saint+ NT 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      171(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39109
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0305
_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/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                7051
_reflns_number_total             7688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012248_si_002.cif
_cod_data_source_block           15
_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_cell_volume        1950.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076463