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_7716157
_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_formula_moiety         'C26 H46 B F N2 Si2'
_chemical_formula_sum            'C26 H46 B F N2 Si2'
_chemical_formula_weight         472.662
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.342(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.241(2)
_cell_length_b                   11.0525(8)
_cell_length_c                   16.7187(12)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.21
_cell_volume                     5218.4(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      150.01
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_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  0.1000
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67077
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9998
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             2066.285
_refine_diff_density_max         0.6515
_refine_diff_density_min         -0.8875
_refine_diff_density_rms         0.1218
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.2924
_refine_ls_goodness_of_fit_ref   1.0325
_refine_ls_matrix_type           full
_refine_ls_number_constraints    140
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0325
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+0.9207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7751
_reflns_number_total             9172
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01242a2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
;
Adding full bibliography for 7716155--7716158.cif.

2025-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C13 H23 B0.5 F0.5 N Si'
_cod_original_formula_weight         236.331
_cod_original_formula_moiety         '0.5(C26 H46 B F N2 Si2)'
_cod_original_formula_units_Z            16
_cod_original_cell_volume        5218.5(7)
_cod_database_code               7716157
_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:
 C20(H20), C22(H22), C25(H25), C27(H27), C35(H35), C37(H37), C38(H38),
 C40(H40), C46(H46), C47(H47), C53(H53), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b),
 C15(H15a,H15b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C23(H23a,H23b),
  C26(H26a,H26b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,
 H31b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C36(H36a,H36b),
 C39(H39a,H39b), C41(H41a,H41b), C42(H42a,H42b), C45(H45a,H45b), C50(H50a,H50b),
  C52(H52a,H52b), C55(H55a,H55b), C56(H56a,H56b), C57(H57a,H57b)
2.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C43(H43a,H43b,H43c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C51(H51a,H51b,H51c), C58(H58a,H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,
 H60b,H60c)
;
_olex2_submission_special_instructions 'No special instructions were received'