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_7002690
_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            'C50 H60 Cu2 N10 O88 Si2 W24'
_chemical_formula_weight         6804.74
_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                83.983(3)
_cell_angle_beta                 73.094(3)
_cell_angle_gamma                82.909(3)
_cell_formula_units_Z            1
_cell_length_a                   13.129(2)
_cell_length_b                   13.145(2)
_cell_length_c                   17.791(3)
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.511
_cell_measurement_theta_min      2.399
_cell_volume                     2907.5(8)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19524
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    24.111
_exptl_absorpt_correction_T_max  0.2486
_exptl_absorpt_correction_T_min  0.0859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.605
_refine_diff_density_min         -3.558
_refine_diff_density_rms         0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9880
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                7700
_reflns_number_total             9880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911606k.txt
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002690