1,1,2,2-Tetrakis(dimethylamino)ethane-1,2-diium bis(tetraphenylborate) acetone disolvate
Tiritiris, Ioannis; Kantlehner, Willi; Acta Crystallographica Section E 68 (2012) o1371–; doi:10.1107/S1600536812015085

data_2234601
_publ_section_title
;
 1,1,2,2-Tetrakis(dimethylamino)ethane-1,2-diium bis(tetraphenylborate)
 acetone disolvate
;
_journal_coeditor_code           FK2058
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1371
_journal_paper_doi               10.1107/S1600536812015085
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H24 N4 2+, 2C24 H20 B -, 2C3 H6 O'
_chemical_formula_moiety         'C10 H24 N4 2+, 2(C24 H20 B -), 2(C3 H6 O)'
_chemical_formula_sum            'C64 H76 B2 N4 O2'
_chemical_formula_weight         954.91
_chemical_melting_point          483
_chemical_name_systematic
;
1,1,2,2-Tetrakis(dimethylamino)ethane-1,2-diium bis(tetraphenylborate)
acetone disolvate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.0601(9)
_cell_length_b                   9.9321(3)
_cell_length_c                   18.2054(6)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.35
_cell_volume                     5435.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2, (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36726
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.35
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0601P)^2^+0.9312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4058
_reflns_number_total             4983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2058.cif
_cod_data_source_block           I
_cod_database_code               2234601
_cod_database_fobs_code          2234601