Insertion reactions of the C-B-N-substituted borinium cation [MesBN<sup>i</sup>Pr<sub>2</sub>]<sup/>.
Bamford, Karlee L.; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17571–17577; doi:10.1039/d0dt03665j

data_7705788
_publ_section_title
;
 Insertion reactions of the C-B-N-substituted borinium cation
 [MesBN<sup>i</sup>Pr<sub>2</sub>]<sup/>.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17571
_journal_page_last               17577
_journal_paper_doi               10.1039/d0dt03665j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C16 H25 B F3 N O3 S'
_chemical_formula_sum            'C16 H25 B F3 N O3 S'
_chemical_formula_weight         379.24
_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_date             2020-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.053(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3324(7)
_cell_length_b                   14.1207(13)
_cell_length_c                   16.7259(15)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.73
_cell_volume                     1968.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.942
_diffrn_reflns_theta_min         2.435
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.8916.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0482P)^2^+0.6141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2270
_reflns_number_total             4220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03665j2.cif
_cod_data_source_block           finala_a
_cod_depositor_comments
'Adding full bibliography for 7705788--7705792.cif.'
_cod_database_code               7705788
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S01-O02 \\sim S01-O03
 with sigma of 0.02
 C01A-F01A \\sim C01A-F02A \\sim C01A-F03A
 with sigma of 0.02
 C01B-F01B \\sim C01B-F02B \\sim C01B-F03B
 with sigma of 0.02
3. Rigid bond restraints
 C01A, F01A, F02A, F03A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01B, F01B, F02B, F03B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C01A \\sim F01A \\sim F02A \\sim F03A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C01B \\sim F01B \\sim F02B \\sim F03B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(F01A) = Uanis(F01B)
Uanis(F02A) = Uanis(F02B)
Uanis(F03A) = Uanis(F03B)
Uanis(C01A) = Uanis(C01B)
5. Others
 Sof(C01B)=Sof(F01B)=Sof(F02B)=Sof(F03B)=1-FVAR(1)
 Sof(C01A)=Sof(F01A)=Sof(F02A)=Sof(F03A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C100(H100), C200(H200)
6.b Aromatic/amide H refined with riding coordinates:
 C302(H302), C304(H304)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C101(H10A,H10B,
 H10C), C102(H10D,H10E,H10F), C201(H20A,H20B,H20C), C202(H20D,H20E,H20F)
;
_shelx_res_checksum              90854
_olex2_submission_special_instructions 'No special instructions were received'