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_7246338
_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_moiety         '0.5(C92 H48 N16 O34 Zn8)'
_chemical_formula_sum            'C46 H24 N8 O17 Zn4'
_chemical_formula_weight         1222.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-10 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2819(11)
_cell_length_b                   24.2419(11)
_cell_length_c                   28.6093(13)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      64.031
_cell_measurement_theta_min      3.647
_cell_volume                     16840.6(13)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34137
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        64.363
_diffrn_reflns_theta_max         64.363
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1894 before and 0.1236 after correction.
The Ratio of minimum to maximum transmission is 0.6046.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     1568
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3209
_refine_ls_wR_factor_ref         0.3513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2738
_reflns_number_total             6827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00068k2.cif
_cod_data_source_block           cu_22020295_0m
_cod_depositor_comments
'Adding full bibliography for 7246337--7246338.cif.'
_cod_database_code               7246338
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 C27-C19
 1.48 with sigma of 0.01
 C39-C40
 1.48 with sigma of 0.01
 C40-C39
 1.48 with sigma of 0.01
 C34-C20
 1.48 with sigma of 0.01
 C36-C43
 1.48 with sigma of 0.01
 O13-C43 = O12-C43
 1.2 with sigma of 0.01
 O13-O12
 2 with sigma of 0.02
 O14-O11
 2.2 with sigma of 0.02
 Zn1-O9 = Zn2-O8
 2 with sigma of 0.01
 C11-C3
 1.48 with sigma of 0.01
 O16-C14
 2.3 with sigma of 0.01
 C14-O15
 2.3 with sigma of 0.01
 O17-O18
 2.2 with sigma of 0.02
 C2-C5
 1.48 with sigma of 0.01
 O7-C33 = O6-C33 = O1-C3 = O3-C3
 1.2 with sigma of 0.01
 C42-C29 = C44-C14
 1.48 with sigma of 0.01
 O15-C44 = O11-C42 = O14-C42 = O16-C44
 1.2 with sigma of 0.01
 Zn2-O6 = Zn2-O1 = Zn1-O7 = Zn1-O3
 2 with sigma of 0.01
 O17-C41 = O18-C41
 1.2 with sigma of 0.01
 C8-C41
 1.48 with sigma of 0.02
 O9-C40 \\sim O8-C40
 with sigma of 0.005
 C32-C19 \\sim C19-C28
 with sigma of 0.01
 C34-C40 \\sim C40-C38
 with sigma of 0.005
 C35-C20 \\sim C20-C39
 with sigma of 0.01
 N5-C34 \\sim C34-C21
 with sigma of 0.01
 C28-C42 \\sim C42-C30
 with sigma of 0.01
 C24-C16 \\sim C16-N6
 with sigma of 0.01
 C13-C44 \\sim C44-C15
 with sigma of 0.01
 C10-C2 \\sim C2-C6
 with sigma of 0.01
 C27-C3 \\sim C3-C31
 with sigma of 0.01
 N5-C10_$1 \\sim C10_$1-C21
 with sigma of 0.01
3. Restrained planarity
 O7, C33, C32, O6
 with sigma of 0.01
 C28, C32, C27, C19
 with sigma of 0.01
 C27, C19, C18, N5
 with sigma of 0.01
 C40, C39, C34, C38
 with sigma of 0.01
 C20, C35, C34, C39
 with sigma of 0.01
 C34, N5, C20, C21
 with sigma of 0.01
 C36, O12, O13, C43
 with sigma of 0.01
 C42, O14, O11, C29
 with sigma of 0.01
 O3, C3, C11, O1
 with sigma of 0.01
 C44, O16, C14, O15
 with sigma of 0.01
 C2, O4, O2, Zn1, Zn2
 with sigma of 0.01
 C2, C5, C10, C6
 with sigma of 0.01
 C41, O17, O18, C8
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O6
\\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14
\\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim N1 \\sim N2 \\sim N3 \\sim N4
\\sim N5 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, O1, O2, O3, O4, O6, O7,
  O8, O9, O10, O11, O12, O13, O14, O15, O16, O17, O18, N1, N2, N3, N4, N5, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) C2(0.5) C3(0.5) C5(0.5) C6(0.5)
 C7(0.5) H7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) C17(0.5)
 H17(0.5) C18(0.5) H18(0.5) C19(0.5) N5(0.5) C20(0.5) C21(0.5) H21(0.5)
 C22(0.5) N6(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5)
 H26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5) C30(0.5) H30(0.5) C31(0.5)
 H31(0.5) C32(0.5) O6(0.5) O7(0.5) C33(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5)
 C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) O8(0.5) O9(0.5) C40(0.5) O10(0.5)
 H10A(0.5) H10B(0.5) O11(0.5) C41(0.5) O12(0.5) O13(0.5) C42(0.5) C43(0.5)
 O14(0.5) O15(0.5) C44(0.5) O16(0.5) O17(0.5) O18(0.5)
7.a Riding coordinates:
 O10(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30),
  C31(H31), C35(H35), C37(H37), C38(H38)
7.c Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,C16), C17(C18,C19,N5,C20,C21),
 C22(N6,C23,C24,C25,C26), C27(C28,C29,C30,C31,C32), C34(C35,C36,C37,C38,C39)
;
_shelx_res_checksum              3093
_shelx_hkl_checksum              95625
_shelx_fab_checksum              62364
_olex2_submission_special_instructions 'No special instructions were received'