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_7207809
_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 Ag10 N25 O66 P2 W18, 2(O)'
_chemical_formula_sum            'C30 H20 Ag10 N25 O68 P2 W18'
_chemical_formula_weight         6268.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   22.334(5)
_cell_length_b                   20.772(5)
_cell_length_c                   20.407(5)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1539
_cell_measurement_theta_min      2.6986
_cell_volume                     9467(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    23.926
_exptl_absorpt_correction_T_max  0.003
_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    4.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11004.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.292
_refine_ls_abs_structure_details 'Flack (1983), 3768 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7626
_reflns_number_total             8577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06577k.txt
_cod_data_source_block           wx_1
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_database_code               7207809