Construction of 2D zinc(II) MOFs with tricarboxylate and N-donor mixed ligands for multiresponsive luminescence sensors and CO<sub>2</sub> adsorption.
Khotchasanthong, Kenika; Chinchan, Kunlanit; Kongpatpanich, Kanokwan; Pinyo, Waraporn; Kielar, Filip; Dungkaew, Winya; Sukwattanasinitt, Mongkol; Laksee, Sakchai; Chainok, Kittipong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18243–18257; doi:10.1039/d4dt01825g

data_7717114
_publ_section_title
;
 Construction of 2D zinc(II) MOFs with tricarboxylate and N-donor mixed
 ligands for multiresponsive luminescence sensors and CO<sub>2</sub>
 adsorption.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18243
_journal_page_last               18257
_journal_paper_doi               10.1039/d4dt01825g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C58 H35 N3 O12 Zn2, C2 H8 N, 1[C2H8N2], 1[CH3OH], 2[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C69 H71 N8 O16 Zn2'
_chemical_formula_weight         1399.07
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                65.0510(10)
_cell_angle_beta                 86.8360(10)
_cell_angle_gamma                89.4830(10)
_cell_formula_units_Z            2
_cell_length_a                   14.5880(4)
_cell_length_b                   16.0895(4)
_cell_length_c                   16.5097(4)
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.493
_cell_measurement_theta_min      4.117
_cell_volume                     3507.65(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'PHOTON 100 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '\k-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42959
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.554
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8490.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13708
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1310P)^2^+3.5343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12392
_reflns_number_total             13708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01825g2.cif
_cod_data_source_block           2amp
_cod_depositor_comments
'Adding full bibliography for 7717113--7717114.cif.'
_cod_original_cell_volume        3507.66(16)
_cod_database_code               7717114
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.825
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C60 = N4-C61
 1.475 with sigma of 0.01
 O7-C32 \\sim O7-C32A
 with sigma of 0.02
 O8-C32 \\sim O8A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33
 with sigma of 0.02
 O7-O8 \\sim O7-O8A
 with sigma of 0.04
 O8-C33 \\sim O8A-C33
 with sigma of 0.04
 N4-C60 \\sim N4-C61
 with sigma of 0.001
3. Restrained planarity
 O7, C32, O8, C33, C38, C37, C36, C35, C34
 with sigma of 0.1
 O7, O8A, C32A, C33, C34, C35, C36, C37, C38
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32A) \\sim Ueq, Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O7, C32, O8, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C32A, O8A, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N4, C61, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, H4A, C61, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O8A)=Sof(C32A)=1-FVAR(1)
 Sof(O8)=Sof(C32)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C30(H30), C31(H31), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40),
 C42(H42), C44(H44), C46(H46), C47(H47), C50(H50), C51(H51), C53(H53), C54(H54),
  C57(H57), C58(H58)
7.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
7.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C60(H60A,H60B,H60C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'