A chelated borinium cation.
Major, Christopher; Lough, Alan; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10075–10078; doi:10.1039/d4dt01242a

data_7716158
_publ_section_title
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 A chelated borinium cation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10075
_journal_page_last               10078
_journal_paper_doi               10.1039/d4dt01242a
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety
'0.5(C26 H45 B N2 Si2), 0.5(C26 H45.578 B N2 Si2), B C24 F20'
_chemical_formula_sum            'C50 H45.289 B2 F20 N2 Si2'
_chemical_formula_weight         1132.006
_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             2024-04-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-17 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 98.586(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.921(4)
_cell_length_b                   13.4153(13)
_cell_length_c                   19.6360(19)
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.33
_cell_volume                     10137.8(17)
_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 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_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  0.1845
_diffrn_reflns_av_unetI/netI     0.2228
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75688
_diffrn_reflns_point_group_measured_fraction_full 0.9908
_diffrn_reflns_point_group_measured_fraction_max 0.9908
_diffrn_reflns_theta_full        24.9992
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7029
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.1142 after correction.
The Ratio of minimum to maximum transmission is 0.8330.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             4623.999
_refine_diff_density_max         0.7476
_refine_diff_density_min         -0.7908
_refine_diff_density_rms         0.1317
_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   -0.31(15)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             19.2423
_refine_ls_extinction_coef       0.00158(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0446
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    165
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         17684
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.0342
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2765
_reflns_Friedel_coverage         0.982
_reflns_limit_h_max              46
_reflns_limit_h_min              -46
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_gt                8677
_reflns_number_total             17684
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01242a2.cif
_cod_data_source_block           mono_a
_cod_depositor_comments
'Adding full bibliography for 7716155--7716158.cif.'
_cod_original_cell_volume        10137.7(17)
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               7716158
_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. Shared sites
{N2B, N2C}
3. Uiso/Uaniso restraints and constraints
Uanis(N2B) = Uanis(N2C)
4. Rigid body (RIGU) restrains
 N2B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B, N2C, C17C,
 C18C, C19C, C20C, C21C, C22C, C23C, C24C, C25C, C26C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N2A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for
1-2: 0.01, 1-3: 0.04
as in
{N2C, C17C, C18C, C19C, C20C, C21C, C22C, C23C, C24C, C25C, C26C}
{N2A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for
1-2: 0.01, 1-3: 0.04
as in
{N2B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B}
6. Others
 Sof(N2C)=Sof(C17C)=Sof(C18C)=Sof(H18c)=Sof(H18d)=Sof(C19C)=Sof(H19C)=
 Sof(C20C)=Sof(H20C)=Sof(C21C)=Sof(H21C)=Sof(C22C)=Sof(H22c)=Sof(H22d)=
 Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(H24c)=Sof(H24d)=Sof(C25C)=Sof(H25c)=
 Sof(H25d)=Sof(C26C)=Sof(H26c)=Sof(H26d)=1-FVAR(1)
 Sof(N2B)=Sof(C17B)=Sof(C18B)=Sof(H18a)=Sof(H18b)=Sof(C19B)=Sof(H19B)=
 Sof(C20B)=Sof(H20a)=Sof(H20b)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(H22a)=
 Sof(H22b)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24a)=Sof(H24b)=Sof(C25B)=
 Sof(H25a)=Sof(H25b)=Sof(C26B)=Sof(H26a)=Sof(H26b)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C9A(H9A), C11A(H11A), C13A(H13A), C19A(H19A), C21A(H21A), C23A(H23A),
 C9B(H9B), C11B(H11B), C13B(H13B), C19B(H19B), C21B(H21B), C23B(H23B),
 C19C(H19C), C21C(H21C), C23C(H23C)
7.b Secondary CH2 refined with riding coordinates:
 C1A(H1Aa,H1Ab), C2A(H2Aa,H2Ab), C8A(H8Aa,H8Ab), C10A(H10c,H10d), C12A(H12c,
 H12d), C14A(H14c,H14d), C15A(H15c,H15d), C16A(H16c,H16d), C18A(H18e,H18f),
 C22A(H22e,H22f), C24A(H24e,H24f), C25A(H25e,H25f), C26A(H26e,H26f), C1B(H1Ba,
 H1Bb), C2B(H2Ba,H2Bb), C8B(H8Ba,H8Bb), C10B(H10a,H10b), C12B(H12a,H12b),
 C14B(H14a,H14b), C15B(H15a,H15b), C16B(H16a,H16b), C18B(H18a,H18b), C20B(H20a,
 H20b), C22B(H22a,H22b), C24B(H24a,H24b), C25B(H25a,H25b), C26B(H26a,H26b),
 C18C(H18c,H18d), C22C(H22c,H22d), C24C(H24c,H24d), C25C(H25c,H25d), C26C(H26c,
 H26d)
7.c Me refined with riding coordinates:
 C3A(H3Aa,H3Ab,H3Ac), C4A(H4Aa,H4Ab,H4Ac), C5A(H5Aa,H5Ab,H5Ac), C6A(H6Aa,H6Ab,
 H6Ac), C3B(H3Ba,H3Bb,H3Bc), C4B(H4Ba,H4Bb,H4Bc), C5B(H5Ba,H5Bb,H5Bc), C6B(H6Ba,
 H6Bb,H6Bc)
7.d Aromatic/amide H refined with riding coordinates:
 C20A(H20d), C20C(H20C)
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_olex2_submission_special_instructions 'No special instructions were received'