Anion-dependent dynamic structure and tunable luminescence of Zn-MOFs with carboxyphenyl-terpyridine ligands
Guo, Runzhong; Liu, Yuchen; Wang, Zhibin; Wang, Haiying; Liu, Huiyan; CrystEngComm 25 (2023) 4157–4166; doi:10.1039/D3CE00405H

data_7246892
_publ_section_title
;
 Anion-dependent dynamic structure and tunable luminescence of Zn-MOFs
 with carboxyphenyl-terpyridine ligands
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4157
_journal_page_last               4166
_journal_paper_doi               10.1039/D3CE00405H
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H14 Cl N3 O2 Zn, H2 O, 1[C4H9NO], 2[H2O]'
_chemical_formula_sum            'C26 H29 Cl N4 O6 Zn'
_chemical_formula_weight         594.392
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_audit_creation_date             2023-06-01
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.910(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.976(4)
_cell_length_b                   9.343(3)
_cell_length_c                   21.923(7)
_cell_measurement_reflns_used    1856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.78
_cell_volume                     2429.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9928
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.9928
_diffrn_reflns_Laue_measured_fraction_max 0.9928
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5747
_diffrn_reflns_point_group_measured_fraction_full 0.8512
_diffrn_reflns_point_group_measured_fraction_max 0.8512
_diffrn_reflns_theta_full        24.8074
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.174
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             1234.728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.3766
_refine_diff_density_min         -0.5449
_refine_diff_density_rms         0.0736
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.074(16)
_refine_ls_d_res_high            0.8470
_refine_ls_d_res_low             7.1401
_refine_ls_goodness_of_fit_ref   1.0203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.0188
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.709
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              23
_reflns_limit_l_min              -25
_reflns_number_gt                3069
_reflns_number_total             3530
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00405h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7246892--7246895.cif.'
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_original_formula_sum        'C26 H29 Cl1 N4 O6 Zn1'
_cod_database_code               7246892
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2
 1.35 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C2, Zn1, Cl2, O1, O2, C1, C3, C7, C4, C6, C5, C8, C9, C12, C10, C11, C13, N1,
 C18, C14, C17, C19, C22, C15, C16, C20, C21, N2, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O3(H3a,H3b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 264 electrons were 
found in a volume of 622\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[C4H9NO], 2[H2O] per Formula Unit 
which account for 272 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'