Polyoxoanion-enveloped Ag/ptz inorganic‒organic hybrid system: From a single to a double template
Wang, Xiang; Peng, Jun; Liu, Ming-Guan; Wang, Dan-Dan; Meng, Cui-Li; Li, Yang; Shi, Zhen-Yu; CrystEngComm 14 (2012) 3220–; doi:10.1039/c2ce06577k

data_7207810
_publ_section_title
;
 Polyoxoanion-enveloped Ag/ptz inorganic--organic hybrid system: From a
 single to a double template
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3220
_journal_paper_doi               10.1039/c2ce06577k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H20 Ag7 N25 O41 Si W12 '
_chemical_formula_sum            'C30 H20 Ag7 N25 O41 Si W12'
_chemical_formula_weight         4375.96
_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                95.902(5)
_cell_angle_beta                 104.964(5)
_cell_angle_gamma                103.970(5)
_cell_formula_units_Z            2
_cell_length_a                   12.068(5)
_cell_length_b                   13.909(5)
_cell_length_c                   22.742(5)
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1513
_cell_measurement_theta_min      2.9619
_cell_volume                     3523(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_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      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21559
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    21.516
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3868.0
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.453
_refine_diff_density_min         -4.351
_refine_diff_density_rms         0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         12369
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                9345
_reflns_number_total             12415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06577k.txt
_cod_data_source_block           wx_2
_cod_original_formula_sum        'C30 H20 Ag7 N25 O41 Si W12 '
_cod_database_code               7207810