Reversible Anion Exchange and Catalytic Properties of Two Cationic Metal-Organic Frameworks Based on Cu(I) and Ag(I)
Honghan Fei; David L. Rogow; Scott R. J. Oliver; Journal of the American Chemical Society 132 (2010) 7202–7209; doi:10.1021/ja102134c

data_4102461
_publ_section_title
;
 Reversible Anion Exchange and Catalytic Properties of Two Cationic
 Metal-Organic Frameworks Based on Cu(I) and Ag(I)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7202
_journal_page_last               7209
_journal_paper_doi               10.1021/ja102134c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C22 H26 Cu2 N4 O9 S2'
_chemical_formula_weight         681.71
_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                103.6150(10)
_cell_angle_beta                 102.272(2)
_cell_angle_gamma                97.5290(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9031(9)
_cell_length_b                   10.9120(11)
_cell_length_c                   14.4304(15)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9116
_cell_measurement_theta_min      2.6003
_cell_volume                     1307.0(2)
_computing_cell_refinement       'Bruker SAINT v7.56A'
_computing_data_collection       'Bruker APEX2 v2009.7.0'
_computing_data_reduction        'Bruker SAINT v7.56A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14355
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.9906
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+1.3488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4301
_reflns_number_total             5316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102134c_si_002.cif
_cod_data_source_block           ucsc007
_cod_database_code               4102461