Structural and Catalytic Performance of a Polyoxometalate-Based Metal-Organic Framework Having a Lanthanide Nanocage as a Secondary Building Block
Dongbin Dang; Yan Bai; Cheng He; Jian Wang; Chunying Duan; Jingyang Niu; Inorganic Chemistry 49 (2010) 1280–1282; doi:10.1021/ic901504q

data_4314752
_publ_section_title
;
 Structural and Catalytic Performance of a Polyoxometalate-Based
 Metal-Organic Framework Having a Lanthanide Nanocage as a Secondary
 Building Block
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1280
_journal_page_last               1282
_journal_paper_doi               10.1021/ic901504q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C128 H175 B3 Ho4 N28 O172 W36'
_chemical_formula_weight         12168.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.239(2)
_cell_angle_beta                 65.377(2)
_cell_angle_gamma                64.850(2)
_cell_formula_units_Z            1
_cell_length_a                   18.9215(6)
_cell_length_b                   20.0382(7)
_cell_length_c                   20.7893(6)
_cell_measurement_reflns_used    3581
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.25
_cell_volume                     6160.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    18.105
_exptl_absorpt_correction_T_max  0.1721
_exptl_absorpt_correction_T_min  0.1224
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5462
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.641
_refine_diff_density_min         -2.817
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         21628
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                11697
_reflns_number_total             21628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901504q_si_002.cif
_cod_data_source_block           ddb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6160.4(3)
_cod_database_code               4314752