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_7705791
_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_absolute_configuration unk
_chemical_formula_moiety         'Cl7 Ga2, C22 H39 B N3'
_chemical_formula_sum            'C22 H39 B Cl7 Ga2 N3'
_chemical_formula_weight         744.013
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5709(4)
_cell_length_b                   11.4698(5)
_cell_length_c                   28.3489(10)
_cell_measurement_reflns_used    5260
_cell_measurement_temperature    149.44
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.62
_cell_volume                     3437.2(2)
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.44
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.9906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46166
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9877
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         2.79
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8210.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1518.622
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.3595
_refine_diff_density_min         -1.0553
_refine_diff_density_rms         0.1844
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.488(11)
_refine_ls_d_res_high            0.7872
_refine_ls_d_res_low             7.2932
_refine_ls_goodness_of_fit_ref   1.0099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0099
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.984
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                4888
_reflns_number_total             7302
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03665j2.cif
_cod_data_source_block           ortho_a
_cod_depositor_comments
'Adding full bibliography for 7705788--7705792.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7705791
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.512(11)
 0.488(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C11(H11), C20(H20), C17(H17)
3.b Aromatic/amide H refined with riding coordinates:
 C05(H05), C08(H08)
3.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C10(H10a,H10b,H10c), C22(H22a,H22b,H22c), C07(H07a,H07b,
 H07c), C12(H12a,H12b,H12c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C04(H04a,
 H04b,H04c), C21(H21a,H21b,H21c), C19(H19a,H19b,H19c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'