Disodium bis(2-aminopyridinium) hexahydrogen hexamolybdonickelate(II) dihydrate
Hong Liu; Lin Xu; Acta Crystallographica Section E 63 (2007) m872–m874; doi:10.1107/S1600536807008367

data_2212645
_publ_section_title
;
 Disodium bis(2-aminopyridinium) hexahydrogen hexamolybdonickelate(II)
 dihydrate
;
_journal_coeditor_code           MG2019
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m872
_journal_page_last               m874
_journal_paper_doi               10.1107/S1600536807008367
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na2 (C5 H7 N2)2 [H6 Ni Mo6 O24], 2H2 O'
_chemical_formula_moiety         '2(C5 H7 N2 +), H6 Mo6 Na2 Ni O24 2-, 2(H2 O)'
_chemical_formula_sum            'C10 H24 Mo6 N4 Na2 Ni O26'
_chemical_formula_weight         1296.64
_chemical_name_common
;Disodium bis(2-aminopyridinium) hexahydrogen hexamolybdonickelate(II)
 dihydrate
;
_chemical_name_systematic
;
disodium bis(2-aminopyridinium)
hexa-\m~3~-hydroxido-hexa-\m~2~oxido-dodecaoxido-hexamolybdonickelate(II)
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                 107.372(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.859(2)
_cell_length_b                   14.630(3)
_cell_length_c                   16.129(3)
_cell_measurement_reflns_used    4554
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.45
_cell_volume                     1544.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD APEX II'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8322
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0135P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2264
_reflns_number_total             3081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212645
_cod_database_fobs_code          2212645