[Ni(H~2~O)~6~]~2~[Na(H~2~O)~3~]~2~[V~10~O~28~]·4H~2~O, bis(nickel hexahydrate) bis(sodium trihydrate) decavanadate tetrahydrate
Higami, Tomoyuki; Hashimoto, Masato; Okeya, Seichi; Acta Crystallographica Section C 58 (2002) i144–i146; doi:10.1107/S0108270102015603

data_2012987
_publ_section_title
;
 [Ni(H~2~O)~6~]~2~[Na(H~2~O)~3~]~2~[V~10~O~28~]&#x00B7;4H~2~O,
 bis(nickel hexahydrate) bis(sodium trihydrate) decavanadate
 tetrahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i144
_journal_page_last               i146
_journal_paper_doi               10.1107/S0108270102015603
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (H2 O)6]2 [Na (H2 O)3]2 V10 O28 , 4H2 O'
_chemical_formula_structural     '[Ni (H2 O)6]2 [Na (H2 O)3]2 V10 O28 , 4H2 O'
_chemical_formula_sum            'H44 Na2 Ni2 O50 V10'
_chemical_formula_weight         1517.15
_chemical_name_systematic
;
bis(nickel hexahydrate) bis(sodium trihydrate) decavanadate 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.19(2)
_cell_angle_beta                 99.83(2)
_cell_angle_gamma                109.65(2)
_cell_formula_units_Z            1
_cell_length_a                   10.836(2)
_cell_length_b                   12.606(2)
_cell_length_c                   8.3310(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.50
_cell_measurement_theta_min      16.84
_cell_volume                     1048.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-5R automated four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.109
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6109
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 1.9
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'TEXSAN (Molecular Structure Corporation, 1995)'
_exptl_crystal_colour            green-orange
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.146
_refine_ls_R_factor_gt           0.058
_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^)+(0.0315P)^2^+9.2497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                3399
_reflns_number_total             6109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012987
_cod_database_fobs_code          2012987