Sodium trivanadium(III) bis(sulfate) hexahydroxide
Dobley, Arthur; Zavalij, Peter Y.; Whittingham, M. Stanley; Acta Crystallographica Section C 56 (2000) 1294–1295; doi:10.1107/S0108270100011239

data_2011519
_publ_section_title
;
 Sodium trivanadium(III) bis(sulfate) hexahydroxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1294
_journal_page_last               1295
_journal_paper_doi               10.1107/S0108270100011239
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Na V3 (S O4)2 (O H)6'
_chemical_formula_structural     'Na [V3 (S O4)2 (O H)6]'
_chemical_formula_sum            'H6 Na O14 S2 V3'
_chemical_formula_weight         470
_chemical_name_systematic
;
Sodium trivanadium disulfate hexahydroxide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.2821(6)
_cell_length_b                   7.2821(6)
_cell_length_c                   16.889(2)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.9
_cell_measurement_theta_min      6.9
_cell_volume                     775.62(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'CCD Smart Apex'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0240
_diffrn_reflns_av_sigmaI/netI    .0150
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1643
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        .001
_exptl_absorpt_coefficient_mu    3.19
_exptl_absorpt_correction_T_max  .790
_exptl_absorpt_correction_T_min  .583
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             690
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .06
_refine_diff_density_max         .668
_refine_diff_density_min         -.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          .0271
_refine_ls_R_factor_gt           .0263
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0325P)^2^+3.0070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0719
_reflns_number_gt                265
_reflns_number_total             272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1003.cif
_cod_data_source_block           I
_cod_original_cell_volume        775.6(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2011519
_cod_database_fobs_code          2011519