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_7714591
_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_absolute_configuration unk
_chemical_formula_moiety         'C39 H30 B2 F20 N2 Si'
_chemical_formula_sum            'C39 H30 B2 F20 N2 Si'
_chemical_formula_weight         956.388
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_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                90
_cell_angle_beta                 95.857(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6686(12)
_cell_length_b                   18.4917(12)
_cell_length_c                   19.1503(15)
_cell_measurement_reflns_used    8795
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.25
_cell_volume                     4110.5(6)
_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 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_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  0.1528
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61642
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needle
_exptl_crystal_F_000             1930.365
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3886
_refine_diff_density_min         -0.3591
_refine_diff_density_rms         0.0794
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.09(18)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.8312
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0232
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                5597
_reflns_number_total             7226
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt03660j2.cif
_cod_data_source_block           1_CCDC8
_cod_depositor_comments
'Adding full bibliography for 7714584--7714593.cif.'
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               7714591
_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. Others
 Fixed Sof: H4a(0.35) H4b(0.35) H4c(0.35) H3a(0.35) H3b(0.35) H3c(0.35)
 H1a(0.35) H1b(0.35) H1c(0.35) H63a(0.65) H63b(0.65) H63c(0.65) H2a(0.65)
 H2b(0.65) H2c(0.65) H75a(0.65) H75b(0.65) H75c(0.65) C63(0.65) H63a(0.65)
 H63b(0.65) H63c(0.65) C75(0.65) H75a(0.65) H75b(0.65) H75c(0.65) C2(0.65)
 H2a(0.65) H2b(0.65) H2c(0.65) C3(0.35) H3a(0.35) H3b(0.35) H3c(0.35) C1(0.35)
 H1a(0.35) H1b(0.35) H1c(0.35) C4(0.35) H4a(0.35) H4b(0.35) H4c(0.35)
 Fixed X: H1a(-0.15869) H1b(-0.0383) H1c(-0.1483)
 Fixed Y: H1a(0.03236) H1b(0.06585) H1c(0.11714)
 Fixed Z: H1a(0.48978) H1b(0.522) H1c(0.50596)
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b)
3.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C51(H51a,H51b,H51c), C54(H54a,H54b,H54c), C55(H55a,H55b,
 H55c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C63(H63a,H63b,H63c), C75(H75a,
 H75b,H75c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c)
;
_olex2_submission_special_instructions 'No special instructions were received'