Four dual-functional luminescent Zn(ii)-MOFs based on 1,2,4,5-benzenetetracarboxylic acid with pyridylbenzimidazole ligands for detection of iron(iii) ions and acetylacetone
Shi, Yong-Sheng; Yu, Qiang; Zhang, Jian-Wei; Cui, Guang-Hua; CrystEngComm 23 (2021) 1604–1615; doi:10.1039/D0CE01619E

data_7242042
_publ_section_title
;
 Four dual-functional luminescent Zn(ii)-MOFs based on
 1,2,4,5-benzenetetracarboxylic acid with pyridylbenzimidazole ligands for
 detection of iron(iii) ions and acetylacetone
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1604
_journal_page_last               1615
_journal_paper_doi               10.1039/D0CE01619E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C37 H32 N6 O4 Zn'
_chemical_formula_sum            'C37 H36 N6 O7.5 Zn'
_chemical_formula_weight         750.09
_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     iterative
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                75.085(4)
_cell_angle_beta                 75.490(4)
_cell_angle_gamma                84.345(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5737(5)
_cell_length_b                   11.8435(5)
_cell_length_c                   15.8044(9)
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.31
_cell_volume                     1675.28(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9733
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.643
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9021
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.081
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+12.8693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2672
_refine_ls_wR_factor_ref         0.2773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7550
_reflns_number_total             9733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01619e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242042--7242045.cif.'
_cod_original_formula_sum        'C37 H36 N6 O7.50 Zn'
_cod_database_code               7242042
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.58363
 0.41637
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C20(H20a,H20b), C21(H21a,H21b), C23(H23a,H23b), C24(H24a,
 H24b), C32(H32a,H32b)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C5(H5a), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37)
;
_shelx_res_checksum              57562
_shelx_fab_checksum              74752
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'