Bis(tetraethylammonium) bis(dimethylammonium) dihydrogendecavanadate(V)
Lian Chen; Cheng-Yang Yue; Da-Qiang Yuan; Fei-Long Jiang; Mao-Chun Hong; Acta Crystallographica Section E 63 (2007) m675–m677; doi:10.1107/S1600536807004758

data_2212469
_publ_section_title
;
 Bis(tetraethylammonium) bis(dimethylammonium)
 dihydrogendecavanadate(V)
;
_journal_coeditor_code           BR2025
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m675
_journal_page_last               m677
_journal_paper_doi               10.1107/S1600536807004758
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C2 H8 N)2 (C8 H20 N)2 [H2 V10 O28]'
_chemical_formula_moiety         '2(C8 H20 N+), 2(C2 H8 N +), H2 O28 V10 4-'
_chemical_formula_sum            'C20 H58 N4 O28 V10'
_chemical_formula_weight         1312.10
_chemical_name_systematic
;
Bis(tetraethylammonium) bis(dimethylammonium) dihydrogendecavanadate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.149(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.342(5)
_cell_length_b                   17.134(4)
_cell_length_c                   11.673(3)
_cell_measurement_reflns_used    8685
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.11
_cell_volume                     4468.5(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD-profile-fitting
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32458
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.465
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0198P)^2^+14.9963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                9041
_reflns_number_total             10215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        4468.2(18)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212469
_cod_database_fobs_code          2212469