Crystallization of a Keplerate-type polyoxometalate into a superposed kagome-lattice with huge channels.
Saito, Masaki; Ozeki, Tomoji; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9846–9848; doi:10.1039/c2dt30582h

data_7019804
_publ_section_title
;
 Crystallization of a Keplerate-type polyoxometalate into a superposed
 kagome-lattice with huge channels.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9846
_journal_page_last               9848
_journal_paper_doi               10.1039/c2dt30582h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C60 H552.5 Mo132 N5 O653.25 Sr18.5'
_chemical_formula_weight         26084.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   61.530(1)
_cell_length_b                   61.530(1)
_cell_length_c                   63.896(1)
_cell_measurement_temperature    123(2)
_cell_volume                     209497(6)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'Crystal Clear (Molecular Structure Corporation, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation method, \w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'KEK PF-AR NW2A beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6890
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            568434
_diffrn_reflns_theta_full        24.45
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_process_details   'PLATON MULABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             74523
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.337
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         72614
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0932
_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^)+(0.1896P)^2^+3037.7385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2676
_refine_ls_wR_factor_ref         0.3310
_reflns_number_gt                44230
_reflns_number_total             72614
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30582h.txt
_cod_data_source_block           sr_mo132_hex
_cod_original_sg_symbol_H-M      P63/mmc
_cod_original_formula_sum        'C60 H552.50 Mo132 N5 O653.25 Sr18.50'
_cod_database_code               7019804