Selective Gas Adsorption in a Pair of Robust Isostructural MOFs Differing in Framework Charge and Anion Loading
Cowan, Matthew G.; Miller, Reece G.; Southon, Peter D.; Price, Jason R.; Yazaydin, Ozgur; Lane, Joseph R.; Kepert, Cameron J.; Brooker, Sally; Inorganic Chemistry  (2014) 141002075607002–; doi:10.1021/ic501876m

data_4341192
_publ_section_title
;
 Selective Gas Adsorption in a Pair of Robust Isostructural MOFs Differing
 in Framework Charge and Anion Loading
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141002075607002
_journal_paper_doi               10.1021/ic501876m
_journal_year                    2014
_chemical_formula_moiety         'C20 H12 Ag Co N10 O4, 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C20 H16 Ag B2 Co F8 N10 O6'
_chemical_formula_weight         832.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            4
_cell_length_a                   13.708(3)
_cell_length_b                   14.079(2)
_cell_length_c                   13.798(3)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.3725
_cell_measurement_theta_min      2.5465
_cell_volume                     2662.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6792
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.49607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE(Bruker, 2004)'
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0415
_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^)+(0.0630P)^2^+9.4579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1314
_reflns_number_total             1454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           mgc299
_cod_original_cell_volume        2663.1(10)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4341192