{Mo96La8} Eggshell Ring and Self-Assembly to {Mo132} Keplerate through Mo-blue Intermediate, Involved in UV-Photolysis of [Mo7O24]6-/Carboxylic Acid System at pH 4
Toshihiro Yamase; Shun Kumagai; Petra V. Prokop; Eri Ishikawa; Adrian-Raul Tomsa; Inorganic Chemistry 49 (2010) 9426–9437; doi:10.1021/ic101027d

data_4316757
_publ_contact_author_email       yamase.modevice@nifty.com
_publ_contact_author_fax         '+81-76-267-0468 and +45-921-4805'
_publ_contact_author_name        'Toshihiro Yamase'
_publ_contact_author_phone       '+81-76-267-0468 and +45-921-4805'
_publ_section_title
;
 {Mo96La8} Eggshell Ring and Self-Assembly to {Mo132} Keplerate through
 Mo-blue Intermediate, Involved in UV-Photolysis of [Mo7O24]6-/Carboxylic
 Acid System at pH 4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9426
_journal_page_last               9437
_journal_paper_doi               10.1021/ic101027d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C158 H592 Mo132 N80 O520 '
_chemical_formula_sum            'C158 H592 Mo132 N80 O520'
_chemical_formula_weight         24598.72
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2009-06-29
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   32.93(2)
_cell_length_b                   32.93(2)
_cell_length_c                   74.55(18)
_cell_measurement_reflns_used    171
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      0.8
_cell_volume                     70010(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9515
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -96
_diffrn_reflns_number            532964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             35412.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.81
_refine_diff_density_min         -1.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11095
_refine_ls_R_factor_gt           0.1420
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0400Fo^2^ + 1.2970\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                10429
_reflns_number_total             35413
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101027d_si_001.cif
_cod_data_source_block           '__Balla'
_cod_original_cell_volume        70022(181)
_cod_original_sg_symbol_Hall     '- R 3'
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C158 H592 Mo132 N80 O520 '
_cod_database_code               4316757