Crystal structure of 1-butyl-2,3-dimethylimidazolium dicarba-7,8-<i>nido</i>-undecaborate
Klemes, M. J.; Soderstrom, L.; Hunting, J. L.; Larsen, A. S.; Acta Crystallographica Section E 71 (2015) o183–; doi:10.1107/S2056989015002765

data_2240428
_publ_section_title
;
 Crystal structure of 1-butyl-2,3-dimethylimidazolium
 dicarba-7,8-<i>nido</i>-undecaborate
;
_journal_coeditor_code           HB7327
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o183
_journal_paper_doi               10.1107/S2056989015002765
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H17 N2 +, C2 H12 B9 -'
_chemical_formula_moiety         'C9 H17 N2 +, C2 H12 B9 -'
_chemical_formula_sum            'C11 H29 B9 N2'
_chemical_formula_weight         286.78
_chemical_name_systematic
;
1-Butyl-2,3-dimethylimidazolium dicarba-7,8-<i>nido</i>-undecaborate
;
_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_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.8210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5242(2)
_cell_length_b                   11.5173(2)
_cell_length_c                   16.3357(3)
_cell_measurement_reflns_used    3582
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.189
_cell_volume                     1732.30(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27028
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.189
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.0991
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.3956
_refine_diff_density_min         -0.2823
_refine_ls_goodness_of_fit_ref   1.0503
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0503
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                3582
_reflns_number_total             3964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7327sup1.cf
_cod_data_source_block           I
_cod_database_code               2240428
_cod_database_fobs_code          2240428
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           .2013