Three 3D silver-bis(triazole) metal-organic frameworks stabilized by high-connected Wells-Dawson polyoxometallates.
Wang, Xiuli; Zhao, Dan; Tian, Aixiang; Ying, Jun; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5211–5220; doi:10.1039/c3dt53437e

data_7029339
_publ_section_title
;
 Three 3D silver-bis(triazole) metal-organic frameworks stabilized by
 high-connected Wells-Dawson polyoxometallates.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5211
_journal_page_last               5220
_journal_paper_doi               10.1039/c3dt53437e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H60 Ag4 N27 O64 P2 W18'
_chemical_formula_weight         5697.83
_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                90.5340(10)
_cell_angle_beta                 92.8440(10)
_cell_angle_gamma                104.1530(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5056(8)
_cell_length_b                   14.8981(8)
_cell_length_c                   22.9934(13)
_cell_measurement_temperature    187(2)
_cell_volume                     4811.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      187(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0438
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    22.353
_exptl_absorpt_correction_T_max  0.028
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5042
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.550
_refine_diff_density_min         -5.550
_refine_diff_density_rms         0.841
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1358
_refine_ls_number_reflns         16635
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1832P)^2^+1.5488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                13786
_reflns_number_total             16948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53437e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029339