Reactivity study of Lewis superacidic carborane-based analogue of 9-bromo-9-borafluorene towards Lewis bases.
Xiang, Libo; Matler, Alexander; Tan, Leibo; Ye, Qing; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11655–11658; doi:10.1039/d4dt01615g

data_7716430
_publ_section_title
;
 Reactivity study of Lewis superacidic carborane-based analogue of
 9-bromo-9-borafluorene towards Lewis bases.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11655
_journal_page_last               11658
_journal_paper_doi               10.1039/d4dt01615g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H35 B21 Br P'
_chemical_formula_sum            'C22 H35 B21 Br P'
_chemical_formula_weight         637.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2024-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.637(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.582(5)
_cell_length_b                   18.782(3)
_cell_length_c                   16.656(6)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.33
_cell_volume                     6258(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6413
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.383
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             2576.164
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.171
_refine_diff_density_max         0.3564
_refine_diff_density_min         -0.3837
_refine_diff_density_rms         0.0722
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             8.7474
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0518
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+12.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -28
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6085
_reflns_number_total             6413
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01615g2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
Adding full bibliography for 7716430--7716433.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H70 B42 Br2 P2'
_cod_original_formula_weight         1275.419
_cod_original_formula_moiety         '2(C22 H35 B21 Br P)'
_cod_original_formula_units_Z            4
_cod_database_code               7716430
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6605(10)
 0.3395(10)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
3.b Boron cage BH refined with riding coordinates:
 B26(H26), B27(H27), B28(H28), B29(H29), B30(H30), B31(H31), B32(H32),
 B33(H33), B34(H34), B35(H35), B36(H36), B37(H37), B38(H38), B39(H39), B40(H40),
  B41(H41), B42(H42), B43(H43), B44(H44), B45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'