Investigation of the effect of pore size on gas uptake in two fsc metal-organic frameworks
Rongming Wang; Qingguo Meng; Liangliang Zhang; Haifeng Wang; Fangna Dai; Wenyue Guo; Lianming Zhao; Daofeng Sun; Chem.Commun. 50 (2014) 4911–; doi:10.1039/C4CC00477A

data_7112607
_publ_section_title
;
 Investigation of the effect of pore size on gas uptake in two fsc
 metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              4911
_journal_paper_doi               10.1039/C4CC00477A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C12 H7 Co N2 O4'
_chemical_formula_weight         302.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a 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                   13.2606(15)
_cell_length_b                   17.5002(17)
_cell_length_c                   7.1051(11)
_cell_measurement_temperature    473(2)
_cell_volume                     1648.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      473(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        67.02
_diffrn_reflns_theta_max         67.02
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    8.259
_exptl_absorpt_correction_T_max  0.4922
_exptl_absorpt_correction_T_min  0.4373
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                1269
_reflns_number_total             1601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00477a3.cif
_cod_data_source_block           p-sr
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7112607