Tetraethylammonium 7,12-dicyano-1-carba-<i>closo</i>-dodecaborate
Juhasz, Marcus A.; Juers, Douglas H.; Dwulet, Gregory E.; Rosenbaum, Aaron J.; Acta Crystallographica Section E 70 (2014) o411–o412; doi:10.1107/S1600536814004759

data_2239208
_publ_section_title
;
 Tetraethylammonium 7,12-dicyano-1-carba-<i>closo</i>-dodecaborate
;
_journal_coeditor_code           LR2122
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o411
_journal_page_last               o412
_journal_paper_doi               10.1107/S1600536814004759
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C8 H20 N +, C3 H10 B11 N2 -'
_chemical_formula_moiety         'C8 H20 N +, C3 H10 B11 N2 -'
_chemical_formula_sum            'C11 H30 B11 N3'
_chemical_formula_weight         323.45
_chemical_name_systematic
;
Tetraethylammonium 7,12-dicyano-1-carba-<i>closo</i>-dodecaborate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.165(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9280(2)
_cell_length_b                   10.5695(3)
_cell_length_c                   21.0620(5)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      4.18
_cell_volume                     1986.09(9)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.3552
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Agilent Xcalibur (Onyx, Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13665
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.0812
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.7218
_exptl_crystal_size_mid          0.1102
_exptl_crystal_size_min          0.0923
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.210
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.5426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                3110
_reflns_number_total             3549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2122sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1986.09(8)
_cod_database_code               2239208
_cod_database_fobs_code          2239208