pH-dependent assembly of 0D to 3D Keggin-based coordination polymers: Structures and catalytic properties
Yu, Fan; Kong, Xiang-Jian; Zheng, Yun-Yun; Ren, Yan-Ping; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Dalton Transactions  (2009) 9503–9509; doi:10.1039/b911606k

data_7002693
_publ_section_title
;
 pH-dependent assembly of 0D to 3D Keggin-based coordination polymers:
 Structures and catalytic properties
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9503
_journal_page_last               9509
_journal_paper_doi               10.1039/b911606k
_journal_year                    2009
_chemical_formula_sum            'C100 H102 Cu6 N20 O93 Si2 W24'
_chemical_formula_weight         7921.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                   27.022(5)
_cell_length_b                   28.597(5)
_cell_length_c                   11.116(2)
_cell_measurement_temperature    298(2)
_cell_volume                     8590(3)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            59581
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    16.827
_exptl_absorpt_correction_T_max  0.6322
_exptl_absorpt_correction_T_min  0.1621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    3.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       stick
_exptl_crystal_F_000             7128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.853
_refine_diff_density_min         -2.567
_refine_diff_density_rms         0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+525.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                7095
_reflns_number_total             7797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911606k.txt
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7002693