Network Flexibility: Control of Gate Opening in an Isostructural Series of Ag-MOFs by Linker Substitution.
Handke, Marcel; Weber, Hanna; Lange, Marcus; Möllmer, Jens; Lincke, Jörg; Gläser, Roger; Staudt, Reiner; Krautscheid, Harald; Inorganic chemistry 53 (2014) 7599–7607; doi:10.1021/ic500908r

data_4340090
_publ_section_title
;
 Network Flexibility: Control of Gate Opening in an Isostructural Series
 of Ag-MOFs by Linker Substitution.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7599
_journal_page_last               7607
_journal_paper_doi               10.1021/ic500908r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C38 H34 Ag2 N8 O8'
_chemical_formula_sum            'C38 H34 Ag2 N8 O8'
_chemical_formula_weight         946.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.2149(8)
_cell_length_b                   27.5663(10)
_cell_length_c                   30.2911(13)
_cell_measurement_reflns_used    24867
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.77
_cell_volume                     19384.8(13)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2e'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_solution
'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       '\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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30068
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7616
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         19455
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                13358
_reflns_number_total             19455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500908r_si_002.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 4340086--4340098.cif.'
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               4340090