Enhancing the carbon capture capacities of a rigid ultra-microporous MOF through gate-opening at low CO2 pressures assisted by swiveling oxalate pillars.
Banerjee, Aparna; Nandi, Shyamapada; Nasa, Parveen; Vaidhyanathan, Ramanathan; Chemical communications (Cambridge, England) 52 (2016) 1851–1854; doi:10.1039/c5cc08172f

data_7118590
_publ_section_title
;
 Enhancing the carbon capture capacities of a rigid ultra-microporous MOF
 through gate-opening at low CO2 pressures assisted by swiveling oxalate
 pillars.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1851
_journal_page_last               1854
_journal_paper_doi               10.1039/c5cc08172f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         Zn2(C2O4)(C2H3N4)2
_chemical_formula_sum            'C6 H5 N8 O4 Zn2'
_chemical_formula_weight         383.92
_chemical_name_common            'Zinc aminotriazolato oxalate'
_chemical_name_systematic        'Zinc aminotriazolato oxalate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.360(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9818(10)
_cell_length_b                   13.8656(13)
_cell_length_c                   12.4104(12)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.21
_cell_measurement_theta_min      3.19
_cell_volume                     1490.4(3)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'D8 Venture APEX-II'
_diffrn_measurement_method       'CMOS-Photon 100'
_diffrn_radiation_monochromator  Micro-focus
_diffrn_radiation_source         Micro-focus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0536
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.394
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_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS;Universitat Gottingen,1997'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0896
_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^)+(0.0001P)^2^+25.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2649
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08172f2.cif
_cod_data_source_block           trial1_a_EtOH_squeezed
_cod_database_code               7118590
_shelxl_version_number           2014/6
_shelx_res_checksum              96207
_shelx_hkl_checksum              86526