The accessibility of nitrogen sites makes a difference in selective CO2 adsorption of a family of isostructural metal‒organic frameworks
Song, Chengling; Hu, Jiayi; Ling, Yajing; Feng, YunLong; Krishna, Rajamani; Chen, De-li; He, Yabing; Journal of Materials Chemistry A 3 (2015) 19417–; doi:10.1039/C5TA05481H

data_7236110
_publ_section_title
;
 The accessibility of nitrogen sites makes a difference in selective CO2
 adsorption of a family of isostructural metal--organic frameworks
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              19417
_journal_paper_doi               10.1039/C5TA05481H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C25 H11 Cu2 N O10'
_chemical_formula_weight         612.5
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-08 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.6463(4)
_cell_length_b                   18.6463(4)
_cell_length_c                   38.5563(11)
_cell_measurement_temperature    293(2)
_cell_volume                     11609.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14539
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.272
_exptl_crystal_density_diffrn    0.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8262
_platon_squeeze_details
;
;
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_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          0.2761
_refine_ls_wR_factor_ref         0.2937
_reflns_number_gt                2401
_reflns_number_total             2856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta05481h2.cif
_cod_data_source_block           s6-96a
_cod_original_sg_symbol_H-M      r-3m
_cod_database_code               7236110