Combined experimental and computational studies on preferential CO2 adsorption over a zinc-based porous framework solid
Saha, Debraj; Gayen, Saikat; Maity, Tanmoy; Frontera, Antonio; Ortega-Castro, Joaquín; Leus, Karen; Wang, Guangbo; Van Der Voort, Pascal; Brandão, Paula; Koner, Subratanath; New Journal of Chemistry 44 (2020) 1806–1816; doi:10.1039/C9NJ04154K

data_7059179
_publ_section_title
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 Combined experimental and computational studies on preferential CO2
 adsorption over a zinc-based porous framework solid
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1806
_journal_page_last               1816
_journal_paper_doi               10.1039/C9NJ04154K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C11 H9 N3 O8 Zn2'
_chemical_formula_weight         441.95
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-16 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.370(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.8941(17)
_cell_length_b                   11.2210(7)
_cell_length_c                   16.7025(11)
_cell_measurement_temperature    180(2)
_cell_volume                     3410.0(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    2.855
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0803P)^2^+53.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3045
_reflns_number_total             4204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04154k2.cif
_cod_data_source_block           f
_cod_depositor_comments
;Adding full bibliography for 7059179.cif.

 Adding full bibliography for 7059179.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059179
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.894
_shelxl_version_number           2013-4
_shelx_res_checksum              51715