A route to a Keggin-Type α-[(XIIIO4)Mo12O35(OH)]4− anion through an Anderson-type [XIII(OH)6Mo6O18]3− anion: X = Ga
Himeno, Sadayuki; Murata, Satomi; Eda, Kazuo; Dalton Transactions  (2009) 6114–; doi:10.1039/b902794g

data_7001764
_publ_section_title
;
 A route to a Keggin-Type \a-[(XIIIO4)Mo12O35(OH)]4&#x2212; anion
 through an Anderson-type [XIII(OH)6Mo6O18]3&#x2212; anion: X = Ga
;
_journal_issue                   31
_journal_name_full               'Dalton Transactions'
_journal_page_first              6114
_journal_paper_doi               10.1039/b902794g
_journal_year                    2009
_chemical_formula_sum            'C50 H115 Ga Mo12 N5 O40'
_chemical_formula_weight         2647.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.9260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9694(13)
_cell_length_b                   19.1337(12)
_cell_length_c                   50.492(3)
_cell_measurement_reflns_used    16074
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      3.105
_cell_volume                     19955(2)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SAINT'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            47778
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.7052
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             10264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.150
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         19309
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+337.0565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                14349
_reflns_number_total             19309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902794g.txt
_cod_data_source_block           2mur
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001764