Ring-opening and ring-expansion reactions of carborane-fused borirane
Wang, Hanqiang; Zhang, Jie; Xie, Zuowei; Chemical Science  (2021) –; doi:10.1039/D1SC04453B

data_1564674
_publ_section_title
;
 Ring-opening and ring-expansion reactions of carborane-fused borirane
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04453B
_journal_year                    2021
_chemical_formula_sum            'C33 H54 B11 Br N2 O'
_chemical_formula_weight         693.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.937(3)
_cell_angle_gamma                90
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_cell_length_b                   15.3609(14)
_cell_length_c                   19.8877(18)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3842.9(6)
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_computing_publication_material  'BRUKER SHELXTL'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_number            104299
_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         25.250
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+1.9255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
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_reflns_number_total             6938
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564674
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.810
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_shelx_res_checksum              20509
_shelx_hkl_checksum              35418