Poly[diammonium diaquahexahydroxyoctadecaoxodisodiohexamolybdonickelate(II)]
Bo Liu; Li Feng; Shi Zhou; Chuan-Bi Li; Wei Zhou; Acta Crystallographica Section E 63 (2007) i14–i15; doi:10.1107/S1600536806053761

data_2211837
_publ_section_title
;
 Poly[diammonium
 diaquahexahydroxyoctadecaoxodisodiohexamolybdonickelate(II)]
;
_journal_coeditor_code           HB2232
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i14
_journal_page_last               i15
_journal_paper_doi               10.1107/S1600536806053761
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(N H4)2 [Na2 Ni (O H)6 Mo6 O18], 2H2 O'
_chemical_formula_moiety         'H18 Mo6 N2 Ni O26, 2(H2 Na O), 2(H2 O)'
_chemical_formula_sum            'H26 Mo6 N2 Na2 Ni O30'
_chemical_formula_weight         1214.54
_chemical_name_systematic
;
Poly[diammonium hexahydroxyoctadecaoxodisodiohexamolybdonickelate dihydrate]
;
_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                90.000
_cell_angle_beta                 116.223(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.7792(10)
_cell_length_b                   10.9353(9)
_cell_length_c                   11.7793(10)
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.678
_cell_measurement_theta_min      0.342
_cell_volume                     1361.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD APEX II'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7181
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1396
_reflns_number_total             2674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2232.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211837
_cod_database_fobs_code          2211837