2-Azaniumylcarba-<i>closo</i>-dodecaborate ethanol monosolvate
Himmelspach, Alexander; Reiss, Guido J.; Finze, Maik; Acta Crystallographica Section E 67 (2011) o704–; doi:10.1107/S1600536811006222

data_2229328
_publ_section_title
;
 2-Azaniumylcarba-<i>closo</i>-dodecaborate ethanol monosolvate
;
_journal_coeditor_code           BR2161
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o704
_journal_paper_doi               10.1107/S1600536811006222
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C H14 B11 N, C2 H6 O'
_chemical_formula_moiety         'C H14 B11 N, C2 H6 O'
_chemical_formula_sum            'C3 H20 B11 N O'
_chemical_formula_weight         205.11
_chemical_name_systematic
;
2-Azaniumylcarba-<i>closo</i>-dodecaborate ethanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.519(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5753(2)
_cell_length_b                   9.2549(2)
_cell_length_c                   13.9095(5)
_cell_measurement_reflns_used    48838
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.3507
_cell_measurement_theta_min      2.9553
_cell_volume                     1222.04(6)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61096
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                3199
_reflns_number_total             3561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2161.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229328
_cod_database_fobs_code          2229328