<i>N</i>-Butylpyridinium undecachlorocarbadodecaborate and comparison with similar compounds
Suarez, Sebastian A.; Foi, Ana; Eady, Shawn; Larsen, Anna; Doctorovich, Fabio; Acta Crystallographica Section C 67 (2011) o417–o420; doi:10.1107/S0108270111035165

data_2018260
_publ_section_title
;
 <i>N</i>-Butylpyridinium undecachlorocarbadodecaborate and comparison
 with similar compounds
;
_journal_coeditor_code           SF3157
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o417
_journal_page_last               o420
_journal_paper_doi               10.1107/S0108270111035165
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H14 N + , C H B11 Cl11 -'
_chemical_formula_moiety         'C9 H14 N +, C H B11 Cl11 -'
_chemical_formula_sum            'C10 H15 B11 Cl11 N'
_chemical_formula_weight         657.22
_chemical_name_systematic
'<i>N</i>-Butylpyridinium undecachlorocarbadodecaborate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.100(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.929(3)
_cell_length_b                   10.2492(6)
_cell_length_c                   17.6340(19)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      73.7884
_cell_measurement_theta_min      2.6836
_cell_volume                     5552.4(10)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Please provide details'
_computing_publication_material  'Please provide details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Gemini E CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14744
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1378P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                3411
_reflns_number_total             5577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3157.cif
_cod_data_source_block           I
_cod_original_cell_volume        5552.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H15 B11 Cl11 N1'
_cod_database_code               2018260
_cod_database_fobs_code          2018260