Three-Dimensional Pillar-Layered Copper(II) Metal-Organic Framework with Immobilized Functional OH Groups on Pore Surfaces for Highly Selective CO2/CH4 and C2H2/CH4 Gas Sorption at Room Temperature
Zhenxia Chen; Shengchang Xiang; Hadi D. Arman; Jalal U. Mondal; Peng Li; Dongyuan Zhao; Banglin Chen; Inorganic Chemistry 50 (2011) 3442–3446; doi:10.1021/ic102347b

data_4324859
_publ_section_title
;
 Three-Dimensional Pillar-Layered Copper(II) Metal-Organic Framework with
 Immobilized Functional OH Groups on Pore Surfaces for Highly Selective
 CO2/CH4 and C2H2/CH4 Gas Sorption at Room Temperature
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3442
_journal_page_last               3446
_journal_paper_doi               10.1021/ic102347b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C18 H12 Cu N2 O5'
_chemical_formula_weight         399.84
_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                   21.073(4)
_cell_length_b                   13.061(3)
_cell_length_c                   11.123(2)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      57.87
_cell_measurement_theta_min      3.97
_cell_volume                     3061.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9152
_diffrn_reflns_theta_full        58.34
_diffrn_reflns_theta_max         58.34
_diffrn_reflns_theta_min         3.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_description       column
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0932
_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^)+(0.1785P)^2^+4.4955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2691
_refine_ls_wR_factor_ref         0.2820
_reflns_number_gt                1948
_reflns_number_total             2193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102347b_si_001.cif
_cod_data_source_block           cubipy
_cod_original_cell_volume        3061.5(10)
_cod_database_code               4324859