Zeolite ionic crystals assembled through direct incorporation of polyoxometalate clusters within 3D metal-organic frameworks.
Wei, Meilin; He, Cheng; Sun, Qiaozhen; Meng, Qingjin; Duan, Chunying; Inorganic chemistry 46 (2007) 5957–5966; doi:10.1021/ic070274o

data_4339068
_publ_section_title
;
 Zeolite ionic crystals assembled through direct incorporation of
 polyoxometalate clusters within 3D metal-organic frameworks.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5957
_journal_page_last               5966
_journal_paper_doi               10.1021/ic070274o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C144 H187 N36 Ni4 O171 P3 W36'
_chemical_formula_weight         12104.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.1330(11)
_cell_length_b                   23.1330(11)
_cell_length_c                   23.1330(11)
_cell_measurement_reflns_used    5704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.228.45
_cell_volume                     12379.3(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31414
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    17.079
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Crystal Faces, Bruker(2005)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.660
_refine_diff_density_min         -7.033
_refine_diff_density_rms         0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                1610
_reflns_number_total             1976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070274osi20070211_065642.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'Im-3  '
_cod_database_code               4339068