Poly[bis(imidazolium) hexahydroxooctadecaoxodisodiohexamolybdonickelate dihydrate]
Bo Liu; Shi Zhou; Chuan-Bi Li; Hong-Gang Zhang; Acta Crystallographica Section E 62 (2006) m3188–m3190; doi:10.1107/S1600536806045168

data_2211416
_publ_section_title
;
 Poly[bis(imidazolium)
 hexahydroxooctadecaoxodisodiohexamolybdonickelate dihydrate]
;
_journal_coeditor_code           HB2183
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3188
_journal_page_last               m3190
_journal_paper_doi               10.1107/S1600536806045168
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C3 H5 N2)2 [Ni Na2 Mo6 O18 (O H)6], 2H2 O'
_chemical_formula_moiety         'H6 Mo6 Na2 Ni O24, 2(C3 H5 N2), 2(H2 O)'
_chemical_formula_sum            'C6 H20 Mo6 N4 Na2 Ni O26'
_chemical_formula_weight         1244.57
_chemical_name_systematic
;
Poly[bis(imidazolium) hexahydroxooctadecaoxodisodiohexamolybdonickelate
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                90.00
_cell_angle_beta                 102.8740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1305(7)
_cell_length_b                   14.0039(14)
_cell_length_c                   14.7479(15)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.80
_cell_volume                     1435.6(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'not measured'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7331
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.922
_refine_ls_extinction_coef       0.0231(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0206P)^2^+9.957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                2703
_reflns_number_total             2814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2183.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211416
_cod_database_fobs_code          2211416