Reaction of pentaarylboroles with carbon monoxide: an isolable organoboron carbonyl complex
Fukazawa, Aiko; Dutton, Jason L.; Fan, Cheng; Mercier, Lauren G.; Houghton, Adrian Y.; Wu, Qiao; Piers, Warren E.; Parvez, Masood; Chemical Science 3 (2012) 1814–; doi:10.1039/c2sc20336g

data_1515177
_publ_section_title
;
 Reaction of pentaarylboroles with carbon monoxide: an isolable
 organoboron carbonyl complex
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1814
_journal_paper_doi               10.1039/c2sc20336g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         '2 1DMAP 1 CH2Cl2'
_chemical_formula_sum            'C41.25 H10.5 B Cl0.25 F25 N2'
_chemical_formula_weight         1028.69
_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                76.77(3)
_cell_angle_beta                 85.03(3)
_cell_angle_gamma                73.96(3)
_cell_formula_units_Z            4
_cell_length_a                   11.003(2)
_cell_length_b                   19.158(4)
_cell_length_c                   20.004(4)
_cell_measurement_reflns_used    12589
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     3943.8(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' \w and \f '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25050
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2025
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         13686
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+5.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                10651
_reflns_number_total             13686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20336g.txt
_cod_data_source_block           jd1_47f
_cod_original_cell_volume        3944.0(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41.25 H10.50 B Cl0.25 F25 N2'
_cod_database_code               1515177