Coordination chemistry and FLP reactivity of 1,1- and 1,2-bis-boranes.
Yeganeh-Salman, Amir; Yeung, Jason; Miao, Linkun; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1178–1189; doi:10.1039/d3dt03660j

data_7714588
_publ_section_title
;
 Coordination chemistry and FLP reactivity of 1,1- and 1,2-bis-boranes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1178
_journal_page_last               1189
_journal_paper_doi               10.1039/d3dt03660j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C H Cl3, C32 H9 B2 F20, C9 H20 N'
_chemical_formula_sum            'C42 H30 B2 Cl3 F20 N'
_chemical_formula_weight         1056.687
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                79.082(4)
_cell_angle_beta                 79.285(4)
_cell_angle_gamma                65.673(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5809(10)
_cell_length_b                   13.2745(10)
_cell_length_c                   14.482(1)
_cell_measurement_reflns_used    6621
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.36
_cell_volume                     2148.1(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      149.99
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44378
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       shard
_exptl_crystal_F_000             1061.923
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6494
_refine_diff_density_min         -0.6210
_refine_diff_density_rms         0.1533
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             14.1161
_refine_ls_goodness_of_fit_ref   1.0098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0098
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2296
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4941
_reflns_number_total             7538
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03660j2.cif
_cod_data_source_block           1_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7714584--7714593.cif.'
_cod_database_code               7714588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C47(H47), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C43(H43a,H43b), N25(H25a,H25b), C61(H61a,H61b), C65(H65a,H65b), C66(H66a,H66b)
2.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C52(H52), C56(H56), C57(H57), C58(H58)
2.d Idealised Me refined as rotating group:
 C59(H59a,H59b,H59c), C62(H62a,H62b,H62c), C67(H67a,H67b,H67c), C68(H68a,H68b,
 H68c)
;
_olex2_submission_special_instructions 'No special instructions were received'