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_7118586
_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(H2O)
_chemical_formula_sum            'C6 H6 N8 O5 Zn2'
_chemical_formula_weight         400.93
_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 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.213(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.576(4)
_cell_length_b                   7.9026(16)
_cell_length_c                   10.347(2)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.54
_cell_measurement_theta_min      5.11
_cell_volume                     1414.4(5)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.957
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_laue_measured_fraction_full 0.965
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10881
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.705
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
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_refine_diff_density_max         2.146
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1084
_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^)+(0.1652P)^2^+37.3893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2239
_reflns_number_total             2517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc08172f2.cif
_cod_data_source_block           try5_BuOH
_cod_original_cell_volume        1414.3(5)
_cod_database_code               7118586
_shelxl_version_number           2014/6
_shelx_res_checksum              61360
_shelx_hkl_checksum              2963