Diammonium bis[hexaaquanickel(II)] decavanadate tetrahydrate, (NH~4~)~2~[Ni(H~2~O)~6~]~2~V~10~O~28~·4H~2~O
Ai-Li Xie; Chun-An Ma; Lian-Bang Wang; Acta Crystallographica Section E 62 (2006) i1–i3; doi:10.1107/S160053680503922X

data_2207918
_publ_section_title
;
 Diammonium bis[hexaaquanickel(II)] decavanadate tetrahydrate,
 (NH~4~)~2~[Ni(H~2~O)~6~]~2~V~10~O~28~&#x00B7;4H~2~O
;
_journal_coeditor_code           WM6112
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_page_last               i3
_journal_paper_doi               10.1107/S160053680503922X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(N H4)2 [Ni (H2 O)6]2 V10 O28, 4H2 O'
_chemical_formula_moiety         'O28 V10, 2(H12 Ni O6), 2(H4 N), 4(H2 O)'
_chemical_formula_structural     '[Ni (H2 O)6 (N H4)(H2 O)2]2 (V10 O28)'
_chemical_formula_sum            'H40 N2 Ni2 O44 V10'
_chemical_formula_weight         1399.12
_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                65.18(3)
_cell_angle_beta                 73.12(3)
_cell_angle_gamma                70.64(3)
_cell_formula_units_Z            1
_cell_length_a                   8.7728(18)
_cell_length_b                   10.923(2)
_cell_length_c                   11.114(2)
_cell_measurement_reflns_used    7874
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.44
_cell_volume                     897.6(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2002)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8845
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.636
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+1.7228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                3602
_reflns_number_total             4056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6112.cif
_cod_data_source_block           I
_cod_database_code               2207918