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_7242045
_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         'C20 H15 N3 O4 Zn, 1.5(H O)'
_chemical_formula_sum            'C20 H17.5 N3 O5.5 Zn'
_chemical_formula_weight         453.24
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-30
_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                99.388(2)
_cell_angle_beta                 96.1840(10)
_cell_angle_gamma                101.9350(10)
_cell_formula_units_Z            2
_cell_length_a                   8.84390(10)
_cell_length_b                   10.2104(2)
_cell_length_c                   10.7211(2)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.35
_cell_volume                     924.41(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26764
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.077
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             465
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0462P)^2^+0.1385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4395
_reflns_number_total             5385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01619e2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242042--7242045.cif.'
_cod_original_formula_sum        'C20 H17.50 N3 O5.50 Zn'
_cod_database_code               7242045
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O6(0.5) H6(0.5)
3.a Free rotating group:
 O5(H5A), O6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C17(H17), C18(H18), C19(H19), C9(H9), C13(H13), C12(H12),
 C11(H11)
;
_shelx_res_checksum              5794
_olex2_submission_special_instructions 'No special instructions were received'