{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_4316758
_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         'H273 La8 Mo96 O426.50 '
_chemical_formula_sum            'H273 La8 Mo96 O426.5'
_chemical_formula_weight         17420.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2009-12-11
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.935(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   29.249(7)
_cell_length_b                   59.843(15)
_cell_length_c                   26.252(6)
_cell_measurement_reflns_used    17142
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      0.7
_cell_volume                     45510(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      93.1
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.145
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            290266
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             32692.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.65
_refine_diff_density_min         -2.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         13821
_refine_ls_R_factor_gt           0.1690
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2860
_reflns_number_gt                13821
_reflns_number_total             52754
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101027d_si_002.cif
_cod_data_source_block           '__071120-01'
_cod_original_cell_volume        45510(20)
_cod_original_formula_sum        'H273 La8 Mo96 O426.50 '
_cod_database_code               4316758