Unlocking Lewis acidity <i>via</i> the redox non-innocence of a phenothiazine-substituted borane.
Cosby, Taylor P. L.; Bhattacharjee, Avik; Henneberry, Samantha K.; LeBlanc, Jesse; Caputo, Christopher B.; Chemical communications (Cambridge, England) 60 (2024) 5391–5394; doi:10.1039/d4cc01059k

data_7132911
_publ_section_title
;
 Unlocking Lewis acidity <i>via</i> the redox non-innocence of a
 phenothiazine-substituted borane.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5391
_journal_page_last               5394
_journal_paper_doi               10.1039/d4cc01059k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'F6 Sb, C36 H34 B N S, 2(C1 H2 Cl2)'
_chemical_formula_sum            'C38 H38 B Cl4 F6 N S Sb'
_chemical_formula_weight         929.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-25 deposited with the CCDC.	2024-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8950(3)
_cell_length_b                   16.5456(5)
_cell_length_c                   27.2570(9)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      30.075
_cell_measurement_theta_min      2.600
_cell_volume                     4011.5(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.936
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1203 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8393.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       needle
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0132P)^2^+14.3737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3567
_reflns_number_total             4613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01059k2.cif
_cod_data_source_block           tc2_136_2_0m_a
_cod_depositor_comments          'Adding full bibliography for 7132911.cif.'
_cod_database_code               7132911
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.816
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 Cl24-C \\sim Cl1-CA
 with sigma of 0.02
 C-Cl23 \\sim CA-Cl
 with sigma of 0.02
 Cl24-Cl23 \\sim Cl1-Cl
 with sigma of 0.04
3. Others
 Sof(Cl)=Sof(CA)=Sof(HAA)=Sof(HAB)=Sof(Cl1)=1-FVAR(1)
 Sof(Cl24)=Sof(C)=Sof(HA)=Sof(HB)=Sof(Cl23)=FVAR(1)
 Fixed Sof: F1A(0.5) F1B(0.5) F1E(0.5) F2(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C(HA,HB), CA(HAA,HAB)
;
_shelx_res_checksum              92245
_shelx_hkl_checksum              9308
_olex2_submission_special_instructions 'No special instructions were received'