Tetrahydronium hexaaquacobalt(II) bis{[propane-1,3-diyldiamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato]cobaltate(III)} octamolybdate hexahydrate
De-Wu Sun; Qi Zhang; Hong-Ju Zhai; Acta Crystallographica Section E 62 (2006) m2770–m2772; doi:10.1107/S160053680603950X

data_2210513
_publ_section_title
;Tetrahydronium hexaaquacobalt(II)
 bis{[propane-1,3-diyldiamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato]cobaltate(III)}
 octamolybdate hexahydrate
;
_journal_coeditor_code           BR2015
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2770
_journal_page_last               m2772
_journal_paper_doi               10.1107/S160053680603950X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(H3 O)4 [Co (H2 O)6)] [Co (C11 H14 N2 O8)]2 [Mo8 O26], 6H2 O'
_chemical_formula_moiety
'4H3 O +, Co H12 O6 2+, 2C11 H14 Co N2 O8 2-, Mo8 O26 4-, 6H2 O'
_chemical_formula_sum            'C22 H64 Co3 Mo8 N4 O58'
_chemical_formula_weight         2257.08
_chemical_name_systematic
;Tetrahydronium
 hexaaquacobalt(II)
bis{[propane-1,3-diyldiamine-N,N,N',N'-tetraacetato]cobalt(III)}
 octamolybdate
hexahydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.8891(8)
_cell_angle_beta                 85.1910(7)
_cell_angle_gamma                78.4996(8)
_cell_formula_units_Z            1
_cell_length_a                   8.3925(4)
_cell_length_b                   10.7997(6)
_cell_length_c                   17.4788(10)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.20
_cell_volume                     1546.77(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
DIAMOND (Bergerhoff <i>et al.</i>,  1996).
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8404
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.963
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0293
_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^)+(0.047P)^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         0.0872
_reflns_number_gt                5022
_reflns_number_total             6031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1546.76(14)
_cod_database_code               2210513
_cod_database_fobs_code          2210513