Heptaguanidinium sodium bis(pentaaquatetracosaoxoheptamolybdocobaltate) octahydrate
Chuan-Bi Li; Acta Crystallographica Section E 63 (2007) m1911–m1912; doi:10.1107/S1600536807028772

data_2214210
_publ_section_title
;
 Heptaguanidinium sodium
 bis(pentaaquatetracosaoxoheptamolybdocobaltate) octahydrate
;
_journal_coeditor_code           HB2415
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1911
_journal_page_last               m1912
_journal_paper_doi               10.1107/S1600536807028772
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C H6 N3)7 Na [Co Mo7 O24 (H2 O)5]2, 8H2 O'
_chemical_formula_moiety
'7(C H6 N3 +), Na +, 2(Co1 H10 Mo7 O29 4-), 8(H2 O)'
_chemical_formula_sum            'C7 H78 Co2 Mo14 N21 Na O66'
_chemical_formula_weight         2996.92
_chemical_name_systematic
;
Heptaguanidinium sodium bis(pentaaquatetracosaoxoheptamolybdocobaltate)
octahydrate
;
_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                 102.635(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.819(3)
_cell_length_b                   10.581(2)
_cell_length_c                   19.926(3)
_cell_measurement_reflns_used    4954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.95
_cell_volume                     3871.7(11)
_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      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19853
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                4569
_reflns_number_total             7505
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb2415.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214210
_cod_database_fobs_code          2214210