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_7029337
_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            'C24 H39 Ag7 N24 O65 P2 W18'
_chemical_formula_weight         5830.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 95.776(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.247(3)
_cell_length_b                   13.7830(14)
_cell_length_c                   23.808(2)
_cell_measurement_temperature    187(2)
_cell_volume                     8242.6(15)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30164
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    26.776
_exptl_absorpt_correction_T_max  0.014
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10156
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.119
_refine_diff_density_min         -6.984
_refine_diff_density_rms         0.820
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         16260
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                14338
_reflns_number_total             16260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53437e.txt
_cod_data_source_block           1
_cod_original_cell_volume        8242.6(14)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7029337