A highly stable amino-coordinated MOF for unprecedented block off N<sub>2</sub> adsorption and extraordinary CO<sub>2</sub>/N<sub>2</sub> separation.
Zhang, Ling; Jiang, Ke; Jiang, Mengdie; Yue, Dan; Wan, Yating; Xing, Huabin; Yang, Yu; Cui, Yuanjing; Chen, Banglin; Qian, Guodong; Chemical communications (Cambridge, England) 52 (2016) 13568–13571; doi:10.1039/c6cc07858c

data_7125249
_publ_section_title
;
 A highly stable amino-coordinated MOF for unprecedented block off
 N<sub>2</sub> adsorption and extraordinary CO<sub>2</sub>/N<sub>2</sub>
 separation.
;
_journal_issue                   93
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13568
_journal_page_last               13571
_journal_paper_doi               10.1039/c6cc07858c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C12 H7 N O4 Zn'
_chemical_formula_weight         294.56
_chemical_name_systematic        ZJU-198
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.1952(5)
_cell_length_b                   19.7441(16)
_cell_length_c                   20.4254(14)
_cell_measurement_reflns_used    6325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.199
_cell_measurement_theta_min      2.872
_cell_volume                     2901.7(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.171
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    1.696
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       no
_exptl_crystal_F_000             1184
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+15.8809P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1973
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07858c2.cif
_cod_data_source_block           zl_sq
_cod_database_code               7125249
_shelxl_version_number           2013-2
_shelx_res_checksum              62352
_shelx_fab_checksum              43041