Ring Opening of Epoxides Induced by Pentaphenylborole
Yruegas, Sam; Wilson, Charles; Dutton, Jason L.; Martin, Caleb D.; Organometallics 36 (2017) 2581–; doi:10.1021/acs.organomet.7b00152

data_4087344
_publ_section_title
;
 Ring Opening of Epoxides Induced by Pentaphenylborole
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2581
_journal_paper_doi               10.1021/acs.organomet.7b00152
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C46 H45 B O2'
_chemical_formula_sum            'C46 H45 B O2'
_chemical_formula_weight         640.63
_chemical_name_common            'Cyclohexene oxide product'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                88.644(3)
_cell_angle_beta                 72.819(3)
_cell_angle_gamma                69.847(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9143(10)
_cell_length_b                   12.2386(10)
_cell_length_c                   13.8415(11)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.46
_cell_volume                     1803.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       blocklike
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.2363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             10119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00152_si_002.cif
_cod_data_source_block           5
_cod_database_code               4087344
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-4
_shelx_res_checksum              88508
_shelx_hkl_checksum              68139