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_7716156
_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         'C34 H62 Li2 N2 O2 Si2'
_chemical_formula_sum            'C34 H62 Li2 N2 O2 Si2'
_chemical_formula_weight         600.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
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_audit_update_record
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2024-05-14 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                91.040(5)
_cell_angle_beta                 90.080(6)
_cell_angle_gamma                93.099(5)
_cell_formula_units_Z            4
_cell_length_a                   10.0083(8)
_cell_length_b                   16.6841(14)
_cell_length_c                   21.0106(18)
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.25
_cell_volume                     3502.6(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.969
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         12315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+6.0123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7429
_reflns_number_total             12315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01242a2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7716155--7716158.cif.'
_cod_database_code               7716156
_shelx_shelxl_version_number     2018/3
_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:
 C14(H14), C21(H21), C26(H26), C37(H37), C51(H51), C55(H55), C20(H20),
 C43(H43), C45(H45), C48(H48), C53(H53), C59(H59)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C15(H15A,H15B), C17(H17A,H17B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C28(H28A,H28B), C31(H31A,H31B), C34(H34A,H34B),
 C35(H35A,H35B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C52(H52A,H52B),
  C62(H62A,H62B), C64(H64A,H64B), C66(H66A,H66B), C68(H68A,H68B), C69(H69A,
 H69B), C70(H70A,H70B), C73(H73A,H73B), C76(H76A,H76B), C18(H18A,H18B),
 C19(H19A,H19B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B),
  C41(H41A,H41B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C50(H50A,
 H50B), C54(H54A,H54B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B),
 C63(H63A,H63B), C67(H67A,H67B), C71(H71A,H71B), C72(H72A,H72B), C75(H75A,H75B),
  C78(H78A,H78B), C80(H80A,H80B)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C49(H49A,H49B,
 H49C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C)
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_shelx_res_checksum              43777
_olex2_submission_special_instructions 'No special instructions were received'