Polyfluorinated carba-closo-dodecaboranes with amino and ammonio substituents bonded to boron.
Konieczka, Szymon Z.; Drisch, Michael; Edkins, Katharina; Hailmann, Michael; Finze, Maik; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19576–19586; doi:10.1039/c5dt02055g

data_7035677
_publ_section_title
;
 Polyfluorinated carba-closo-dodecaboranes with amino and ammonio
 substituents bonded to boron.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19576
_journal_page_last               19586
_journal_paper_doi               10.1039/c5dt02055g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C H3 B11 F10 N, C8 H20 N'
_chemical_formula_sum            'C9 H23 B11 F10 N2'
_chemical_formula_weight         468.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3754(10)
_cell_length_b                   11.0807(8)
_cell_length_c                   13.7559(10)
_cell_measurement_reflns_used    1560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0535
_cell_measurement_theta_min      2.4045
_cell_volume                     1988.7(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25500
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0455P)^2^+0.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3225
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02055g2.cif
_cod_data_source_block           Et4N12H2NHCB11F10
_cod_depositor_comments
'Adding full bibliography for 7035673--7035677.cif.'
_cod_database_code               7035677
_shelxl_version_number           2013-4
_shelx_res_checksum              19784