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

data_1564672
_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 H55 B11 Br2 N2 O'
_chemical_formula_weight         774.52
_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-2018/3
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9978(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4262(6)
_cell_length_b                   16.4652(8)
_cell_length_c                   23.2047(11)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     4689.3(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0843
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            137535
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.977
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11264
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0773
_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^)+(0.1394P)^2^+6.2672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6524
_reflns_number_total             11264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04453b2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564672
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              9495
_shelx_hkl_checksum              32183