Tetrakis(2-amino-4-methylpyridinium) <i>cyclo</i>-tetra-μ~2~-oxido-tetrakis[dioxidovanadate(V)] tetrahydrate
Tabatabaee, Masoumeh; Ahadiat, Ghasem; Molčanov, Krešimir; Acta Crystallographica Section E 67 (2011) m1090–; doi:10.1107/S1600536811026912

data_2231207
_publ_section_title
;
 Tetrakis(2-amino-4-methylpyridinium)
 <i>cyclo</i>-tetra-\m~2~-oxido-tetrakis[dioxidovanadate(V)]
 tetrahydrate
;
_journal_coeditor_code           LH5277
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1090
_journal_paper_doi               10.1107/S1600536811026912
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H9 N2)4 [V4 O12], 4H2 O'
_chemical_formula_moiety         '4(C6 H9 N2 +), O12 V4 4-, 4(H2 O)'
_chemical_formula_sum            'C24 H44 N8 O16 V4'
_chemical_formula_weight         900.39
_chemical_name_systematic
;
Tetrakis(2-amino-4-methylpyridinium)
<i>cyclo</i>-tetra-\m~2~-oxido-tetrakis[dioxidovanadate(V)] tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.609(4)
_cell_angle_beta                 76.945(4)
_cell_angle_gamma                79.342(4)
_cell_formula_units_Z            1
_cell_length_a                   7.8739(3)
_cell_length_b                   11.1880(5)
_cell_length_c                   11.7618(6)
_cell_measurement_reflns_used    4890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7939
_cell_measurement_theta_min      3.9826
_cell_volume                     960.15(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8031
_diffrn_reflns_theta_full        75.98
_diffrn_reflns_theta_max         75.98
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    8.585
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.51782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3371
_reflns_number_total             3932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5277.cif
_cod_data_source_block           I
_cod_original_cell_volume        960.15(7)
_cod_database_code               2231207
_cod_database_fobs_code          2231207