Reactivity of an oxoboryl complex toward fluorinated aryl boron reagents.
Braunschweig, Holger; Radacki, Krzysztof; Schneider, Achim; Chemical communications (Cambridge, England) 46 (2010) 6473–6475; doi:10.1039/c0cc01802c

data_7112815
_publ_section_title
;
 Reactivity of an oxoboryl complex toward fluorinated aryl boron reagents.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6473
_journal_page_last               6475
_journal_paper_doi               10.1039/c0cc01802c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'C54 H66 B2 Br F15 O P2 Pt, 0.5(C6 H14), C6 H6'
_chemical_formula_sum            'C63 H79 B2 Br F15 O P2 Pt'
_chemical_formula_weight         1495.82
_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                106.704(16)
_cell_angle_beta                 96.707(17)
_cell_angle_gamma                104.199(11)
_cell_formula_units_Z            2
_cell_length_a                   10.222(2)
_cell_length_b                   14.849(3)
_cell_length_c                   22.181(6)
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.19
_cell_volume                     3061.9(13)
_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 0.984
_diffrn_measured_fraction_theta_max 0.969
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44792
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Brucker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.167
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12662
_refine_ls_number_restraints     404
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+23.1053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                10512
_reflns_number_total             12662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01802c.txt
_cod_data_source_block           kr473
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3061.7(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112815