The first 3D host-guest structure based on three-fold interpenetrating Ag-pz coordination polymer network and Keggin-type aluminumtungstates with photo-/electro- catalytic properties
Qi, Xian-xian; Lv, Jinghua; Yu, Kai; Zhang, He; Su, Zhan-Hua; Wang, Lu; Wang, Chunmei; Zhou, Baibin; RSC Adv.  (2016) –; doi:10.1039/C6RA15196E

data_7226007
_publ_section_title
;
 The first 3D host-guest structure based on three-fold interpenetrating
 Ag-pz coordination polymer network and Keggin-type aluminumtungstates
 with photo-/electro- catalytic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15196E
_journal_year                    2016
_chemical_formula_moiety         'C28 H28 Ag5 Al N14 O44 W12'
_chemical_formula_sum            'C28 H28 Ag5 Al N14 O44 W12'
_chemical_formula_weight         4037.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-18 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.970(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.342(3)
_cell_length_b                   20.685(3)
_cell_length_c                   12.5402(16)
_cell_measurement_reflns_used    3740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.56
_cell_volume                     5996.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13618
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    24.633
_exptl_absorpt_correction_T_max  0.5146
_exptl_absorpt_correction_T_min  0.4321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.071
_refine_diff_density_min         -2.596
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0800
_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^)+(0.0906P)^2^+527.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                4585
_reflns_number_total             6912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra15196e2.cif
_cod_data_source_block           qxx19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        5996.3(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7226007