An adsorbate biased dynamic 3D porous framework for inverse CO<sub>2</sub> sieving over C<sub>2</sub>H<sub>2</sub>.
Sikdar, Nivedita; Laha, Subhajit; Jena, Rohan; Dey, Anupam; Rahimi, Faruk Ahamed; Maji, Tapas Kumar; Chemical science 15 (2024) 7698–7706; doi:10.1039/d3sc06611h

data_1571459
_publ_section_title
;
 An adsorbate biased dynamic 3D porous framework for inverse
 CO<sub>2</sub> sieving over C<sub>2</sub>H<sub>2</sub>.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              7698
_journal_page_last               7706
_journal_paper_doi               10.1039/d3sc06611h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C36 H18 Ni4 O19'
_chemical_formula_weight         989.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.9030(10)
_cell_angle_beta                 96.0020(10)
_cell_angle_gamma                101.5900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.07440(10)
_cell_length_b                   13.6038(3)
_cell_length_c                   20.6602(4)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      2.76
_cell_volume                     1905.31(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.191
_diffrn_reflns_theta_min         1.999
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    2.028
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       Block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         14547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10196
_reflns_number_total             14547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06611h2.cif
_cod_data_source_block           Ni_NDC
_cod_depositor_comments          'Adding full bibliography for 1571459.cif.'
_cod_database_code               1571459
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              36470