[(IMo7O26)2]6-: A Missing Link between Molecular and Solid Oxides
Daisuke Honda; Tomoji Ozeki; Atsushi Yagasaki; Inorganic Chemistry 43 (2004) 6893–6895; doi:10.1021/ic0490425

data_4311881
_publ_section_title
;
 [(IMo7O26)2]6-: A Missing Link between Molecular and Solid Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6893
_journal_page_last               6895
_journal_paper_doi               10.1021/ic0490425
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'(C24 H20 P +)2, (C16 H36 N +), (I Mo7 O26 3-), 3(C2 H3 N)'
_chemical_formula_sum            'C70 H85 I Mo7 N4 O26 P2'
_chemical_formula_weight         2258.84
_chemical_name_systematic
;
 ?
;
_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                 116.3999(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9475(1)
_cell_length_b                   27.4414(1)
_cell_length_c                   17.4546(1)
_cell_measurement_reflns_used    24614
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      1.16
_cell_volume                     8128.99(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku MERCURY CCD system'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'NW2 beamline of AR, Photon Factory, KEK'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6890
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            222080
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         24189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                21005
_reflns_number_total             24189
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic0490425si20040719_093017.cif
_cod_data_source_block           imo7
_cod_database_code               4311881