<i>catena</i>-Poly[bis[1-(aminomethyl)-7-aza-1,3,5-azoniatricyclo[3.3.1.1^3,7^]decane] [pentacosaoxooctamolybdato-μ-oxo] hexahydrate]
Bo Liu; Shi Zhou; Chuan-Bi Li; Ting-ting Liu; Acta Crystallographica Section E 62 (2006) m3117–m3118; doi:10.1107/S1600536806044084

data_2211067
_publ_section_title
;<i>catena</i>-Poly[bis[1-(aminomethyl)-7-aza-1,3,5-azoniatricyclo[3.3.1.1^3,7^]decane]
 [pentacosaoxooctamolybdato-\m-oxo] hexahydrate]
;
_journal_coeditor_code           HY2023
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3117
_journal_page_last               m3118
_journal_paper_doi               10.1107/S1600536806044084
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C7 H18 N5)2 [Mo8 O27], 6H2 O'
_chemical_formula_moiety         '2C7 H18 N5 3+, Mo8 O27 6-, 6H2 O'
_chemical_formula_sum            'C14 H48 Mo8 N10 O33'
_chemical_formula_weight         1652.14
_chemical_name_systematic
;catena-Poly[bis[1-(aminomethyl)-7-aza-1,3,5-azoniatricyclo[3.3.1.1^3,7^]decane]
[pentacosaoxooctamolybdato-\m-oxo]
 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                79.1507(7)
_cell_angle_beta                 85.8548(8)
_cell_angle_gamma                71.4513(7)
_cell_formula_units_Z            1
_cell_length_a                   9.5936(5)
_cell_length_b                   10.5893(6)
_cell_length_c                   10.8918(6)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.90
_cell_volume                     1030.17(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brangdenburg, 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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5794
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.599
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0365P)^2^+1.6272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                3427
_reflns_number_total             3922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1030.20(10)
_cod_database_code               2211067
_cod_database_fobs_code          2211067