2-[(1-{[3-(dimethylazaniumyl)propyl]methylamino}ethylidene)azaniumyl]nonahydro-<i>closo</i>-decaborate dimethyl sulfoxide disolvate
Getman, Thomas D.; Luck, Rudy L.; Cienkus, Caitlin; Acta Crystallographica Section E 67 (2011) o1682–o1683; doi:10.1107/S1600536811020186

data_2230902
_publ_section_title
;
 2-[(1-{[3-(dimethylazaniumyl)propyl]methylamino}ethylidene)azaniumyl]nonahydro-<i>closo</i>-decaborate
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           WM2492
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1682
_journal_page_last               o1683
_journal_paper_doi               10.1107/S1600536811020186
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H29 B10 N3, 2C2 H6 O S'
_chemical_formula_moiety         'C8 H29 B10 N3, 2(C2 H6 O S)'
_chemical_formula_sum            'C12 H41 B10 N3 O2 S2'
_chemical_formula_weight         431.7
_chemical_name_systematic
;
2-[(1-{[3-(dimethylazaniumyl)propyl]methylamino}ethylidene)azaniumyl]nonahydro-
<i>closo</i>-decaborate dimethyl sulfoxide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.503(2)
_cell_length_b                   15.123(5)
_cell_length_c                   18.032(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    564(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2515.1(12)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      564(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5016
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9894
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4412
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0690P)^2^+1.0018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.135
_reflns_number_gt                3208
_reflns_number_total             4412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2492.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230902
_cod_database_fobs_code          2230902