Ring expansion reactions of pentaphenylborole with dipolar molecules as a route to seven-membered boron heterocycles.
Huang, Kexuan; Martin, Caleb D.; Inorganic chemistry 54 (2015) 1869–1875; doi:10.1021/ic502784d

data_4342298
_publ_section_title
;
 Ring expansion reactions of pentaphenylborole with dipolar molecules as a
 route to seven-membered boron heterocycles.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1869
_journal_page_last               1875
_journal_paper_doi               10.1021/ic502784d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C47 H35 B O'
_chemical_formula_weight         626.56
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3111(3)
_cell_length_b                   15.8416(5)
_cell_length_c                   11.7030(4)
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.31
_cell_volume                     1730.93(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.312
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_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
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_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
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_refine_ls_abs_structure_details
;
 Flack x determined using 2332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6825
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0400P)^2^+0.1326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5447
_reflns_number_total             6825
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           CDM14
_cod_depositor_comments
'Adding full bibliography for 4342296--4342300.cif.'
_cod_database_code               4342298
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              27320
_shelx_hkl_checksum              92219