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

data_1564673
_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            'C36 H52 B11 Br N2 O'
_chemical_formula_weight         727.64
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
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_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
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   48.4310(19)
_cell_length_b                   48.4310(19)
_cell_length_c                   10.5838(5)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     21499.0(16)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
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_diffrn_ambient_temperature      173(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
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_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.300
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8659
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0518P)^2^+23.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6232
_reflns_number_total             8659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04453b2.cif
_cod_data_source_block           8
_cod_original_cell_volume        21499(2)
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.92 H4.22 B0.89 Br0.08 N0.16 O0.08'
_cod_original_formula_weight         59.00
_cod_original_formula_units_Z            222
_cod_database_code               1564673
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.843
_shelx_res_checksum              82261
_shelx_hkl_checksum              23432
_shelx_fab_checksum              51987