Highly selective C2H2 and CO2 capture based on two new ZnII-MOFs and fluorescence sensing of two doped MOFs with EuIII
Meng, Xin-Wei; Ding, Tao; Liu, Bin; Gong, Xue-Song; Liu, Bo; Zheng, Li-Na; CrystEngComm 25 (2023) 2313–2320; doi:10.1039/D3CE00068K

data_7246337
_publ_section_title
;
 Highly selective C2H2 and CO2 capture based on two new ZnII-MOFs and
 fluorescence sensing of two doped MOFs with EuIII
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2313
_journal_page_last               2320
_journal_paper_doi               10.1039/D3CE00068K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C92 H45 N16 O32.5 Zn8'
_chemical_formula_weight         2417.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-10 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.109(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.133(3)
_cell_length_b                   24.331(4)
_cell_length_c                   14.139(2)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.35
_cell_volume                     4247.9(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_min         1.649
_exptl_absorpt_coefficient_mu    1.161
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_description       block
_exptl_crystal_F_000             1209
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         15453
_refine_ls_number_restraints     2109
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1676P)^2^+2.1197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2681
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                10465
_reflns_number_total             15453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00068k2.cif
_cod_data_source_block           p2_a_sq
_cod_depositor_comments
'Adding full bibliography for 7246337--7246338.cif.'
_cod_original_cell_volume        4247.7(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C92 H45 N16 O32.50 Zn8'
_cod_database_code               7246337
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              28752
_shelx_hkl_checksum              13197
_shelx_fab_checksum              64698