Mono- and di-cationic hydrido boron compounds.
Ghadwal, Rajendra S.; Schürmann, Christian J; Andrada, Diego M.; Frenking, Gernot; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14359–14367; doi:10.1039/c5dt02237a

data_7035696
_publ_section_title
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 Mono- and di-cationic hydrido boron compounds.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14359
_journal_page_last               14367
_journal_paper_doi               10.1039/c5dt02237a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C58 H81 B2 F6 N5 O4 S2'
_chemical_formula_weight         1112.01
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.780(2)
_cell_angle_beta                 73.470(2)
_cell_angle_gamma                83.410(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7540(7)
_cell_length_b                   16.4070(14)
_cell_length_c                   18.5100(15)
_cell_measurement_temperature    100(2)
_cell_volume                     3100.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            238549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.073
_diffrn_reflns_theta_min         1.289
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         15500
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+1.3493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12120
_reflns_number_total             15500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02237a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7035694--7035697.cif.'
_cod_database_code               7035696
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              67652