A new pyromellitic acid and 3,5-bis(benzoimidazo-1-ly)pyridine based Zn(ii)-MOF as prospective turn-off–on sensor for tetracycline
Zhong, Xin; Yang, Xiying; Wang, Jun; Lu, Lu; Muddassir, Mohd; Kushwaha, Aparna; Srivastava, Shreya; Kumar, Abhinav; CrystEngComm 26 (2024) 4509–4517; doi:10.1039/D4CE00471J

data_7249064
_publ_section_title
;
 A new pyromellitic acid and 3,5-bis(benzoimidazo-1-ly)pyridine based
 Zn(ii)-MOF as prospective turn-off--on sensor for tetracycline
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4509
_journal_page_last               4517
_journal_paper_doi               10.1039/D4CE00471J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C48 H28 N10 O8 Zn2, 2(H2 O)'
_chemical_formula_sum            'C48 H32 N10 O10 Zn2'
_chemical_formula_weight         1039.57
_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   mixed
_audit_creation_date             2022-05-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-30 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.025(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.731(6)
_cell_length_b                   17.610(6)
_cell_length_c                   18.563(6)
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.140
_cell_measurement_theta_min      2.688
_cell_volume                     5788(3)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16928
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         1.631
_diffrn_source_current           30.0
_diffrn_source_power             1.44
_diffrn_source_voltage           48.0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4190
_reflns_number_total             6949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00471j2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7249064.cif.'
_cod_database_code               7249064
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              10314
_shelx_hkl_checksum              6789
_shelx_fab_checksum              37363
_olex2_submission_special_instructions 'No special instructions were received'