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_4341190
_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_sum            'C40 H24 Ag2 B4 Co2 F16 N20 O8'
_chemical_formula_weight         1593.63
_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            2
_cell_length_a                   13.7068(5)
_cell_length_b                   14.0495(5)
_cell_length_c                   13.9218(5)
_cell_measurement_temperature    300(2)
_cell_volume                     2680.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14665
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.456
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+2.7609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                1952
_reflns_number_total             2173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501876m_si_002.cif
_cod_data_source_block           sab11jp03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               4341190