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_7705792
_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         'C28 H47 B N3, Cl7 Ga2'
_chemical_formula_sum            'C28 H47 B Cl7 Ga2 N3'
_chemical_formula_weight         824.144
_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                   9.4798(10)
_cell_length_b                   17.8564(18)
_cell_length_c                   22.909(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.589
_cell_measurement_theta_min      2.325
_cell_volume                     3877.9(8)
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9926
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9926
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            84304
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9915
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.59
_diffrn_reflns_theta_min         2.11
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.8427.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             1694.684
_exptl_crystal_size_max          0.813
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.121
_refine_diff_density_max         1.2897
_refine_diff_density_min         -1.1923
_refine_diff_density_rms         0.1614
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_d_res_high            0.6785
_refine_ls_d_res_low             9.6413
_refine_ls_goodness_of_fit_ref   1.0271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     377
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0271
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+2.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.990
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              33
_reflns_limit_l_min              -33
_reflns_number_gt                9182
_reflns_number_total             12877
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt03665j2.cif
_cod_data_source_block           KB077_0m_a
_cod_depositor_comments
'Adding full bibliography for 7705788--7705792.cif.'
_cod_original_cell_volume        3877.9(7)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7705792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C002(H002), C005(H005), C200(H200), C300(H300)
2.b Secondary CH2 refined with riding coordinates:
 C201(H20a,H20b), C202(H20c,H20d), C203(H20e,H20f), C204(H20g,H20h), C205(H20i,
 H20j), C301(H30a,H30b), C302(H30c,H30d), C303(H30e,H30f), C304(H30g,H30h),
 C305(H30i,H30j)
2.c Aromatic/amide H refined with riding coordinates:
 C103(H103), C105(H105)
2.d Idealised Me refined as rotating group:
 C01(H01a,H01b,H01c), C02(H02a,H02b,H02c), C003(H00a,H00b,H00c), C03(H03a,H03b,
 H03c), C004(H00d,H00e,H00f), C006(H00g,H00h,H00i), C007(H00j,H00k,H00l)
;
_olex2_submission_special_instructions 'No special instructions were received'