Surface modification of polyoxometalate hostguest supramolecular architectures: from metalorganic pseudorotaxane framework to molecular box
Xiaofei Kuang; Xiao-Yuan Wu; Jian Zhang; Can-Zhong Lu; Chem.Commun. 47 (2011) 4150–; doi:10.1039/c0cc05855f

data_7106196
_publ_section_title
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 Surface modification of polyoxometalate host&#x0096;guest supramolecular
 architectures: from metal&#x0096;organic pseudorotaxane framework to
 molecular box
;
_journal_name_full               Chem.Commun.
_journal_page_first              4150
_journal_paper_doi               10.1039/c0cc05855f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C16 H18 Ag10 N24 O40 Si W12'
_chemical_formula_sum            'C16 H18 Ag10 N24 O40 Si W12'
_chemical_formula_weight         4499.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.374(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5031(4)
_cell_length_b                   24.5448(8)
_cell_length_c                   12.4659(5)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1588
_cell_volume                     3126.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  SCXmini
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24336
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    25.145
_exptl_absorpt_correction_T_max  0.1877
_exptl_absorpt_correction_T_min  0.1165
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    4.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.308
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.611
_refine_ls_extinction_coef       0.00119(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7173
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0951
_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^)+(0.1527P)^2^+724.9282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2979
_refine_ls_wR_factor_ref         0.2998
_reflns_number_gt                6875
_reflns_number_total             7173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05855f.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106196