Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(II)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application
Sinha, Chittaranjan; Bairy, Gurupada; Dey, Arka; Dutta, Basudeb; Maity, Suvendu; Dalton Transactions  (2022) –; doi:10.1039/D2DT01790C

data_7710949
_publ_section_title
;
 Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional
 3D Zn(II)-MOF: structure, luminescence, selective and sensitive detection
 of Al3+ and TNP, and its semiconducting device application
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01790C
_journal_year                    2022
_chemical_formula_moiety         'C25 H16 N4 O4 S Zn, 3[H2O]'
_chemical_formula_sum            'C25 H22 N4 O7 S Zn'
_chemical_formula_weight         587.938
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_Int_Tables_number      70
_audit_creation_date             2022-07-05
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.05.31 svn.r152b0213 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-07-16 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   11.4312(13)
_cell_length_b                   31.433(4)
_cell_length_c                   57.919(6)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.17
_cell_volume                     20811(4)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_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  0.1022
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.9974
_diffrn_reflns_Laue_measured_fraction_max 0.9974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            80872
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9974
_diffrn_reflns_theta_full        24.9979
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       prism
_exptl_crystal_F_000             9685.298
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.764
_exptl_transmission_factor_min   0.637
_refine_diff_density_max         0.8243
_refine_diff_density_min         -0.8860
_refine_diff_density_rms         0.1027
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.9066
_refine_ls_goodness_of_fit_ref   1.1344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.1017
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+133.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              68
_reflns_limit_l_min              0
_reflns_number_gt                3216
_reflns_number_total             4587
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt01790c2.cif
_cod_data_source_block           17febb_a
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C25 H22 N4 O7 S1 Zn1'
_cod_database_code               7710949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 S1-C22A
 with sigma of 0.04
 C20-C22A
 with sigma of 0.04
 O4-C25
 with sigma of 0.02
 O3-C25
 with sigma of 0.02
 O2-C20
 with sigma of 0.02
 C21A-C24A
 with sigma of 0.04
 O4-C24A
 with sigma of 0.04
 O1-O2
 with sigma of 0.04
 O3-C24A
 with sigma of 0.04
 C21A-C23A
 with sigma of 0.04
 C25-C24A
 with sigma of 0.02
 S1-C21A
 with sigma of 0.02
 Zn1-O1
 with sigma of 0.02
 Zn2-C25
 with sigma of 0.04
 C25-C23A
 with sigma of 0.04
 S1-C23A
 with sigma of 0.04
 O2-C21A
 with sigma of 0.04
 S1-C24A
 with sigma of 0.02
 C21A-C22A
 with sigma of 0.02
 C22A-C24A
 with sigma of 0.04
 O1-C20
 with sigma of 0.02
 C22A-C23A
 with sigma of 0.02
 S1-C25
 with sigma of 0.04
 O1-C21A
 with sigma of 0.04
 Zn2-O4
 with sigma of 0.02
 Zn1-C20
 with sigma of 0.04
 C20-C21A
 with sigma of 0.02
 O4-O3
 with sigma of 0.04
 C23A-C24A
 with sigma of 0.02
 S1-C20
 with sigma of 0.04
 S1-C21A \\sim S1a-C21b
 with sigma of 0.02
 S1-C24A \\sim S1a-C24b
 with sigma of 0.02
 Zn2-O4 \\sim Zn2-O4a
 with sigma of 0.02
 Zn1-O1 \\sim Zn1-O1a
 with sigma of 0.02
 Zn1-C20 \\sim Zn1-C20a
 with sigma of 0.02
 O4-C25 \\sim O4a-C25a
 with sigma of 0.02
 O1-C20 \\sim O1a-C20a
 with sigma of 0.02
 O3-C25 \\sim O3a-C25a
 with sigma of 0.02
 O2-C20 \\sim O2a-C20a
 with sigma of 0.02
 C20-C21A \\sim C20a-C21b
 with sigma of 0.02
 C25-C24A \\sim C25a-C24b
 with sigma of 0.02
 C21A-C22A \\sim C21b-C22b
 with sigma of 0.02
 C22A-C23A \\sim C22b-C23b
 with sigma of 0.02
 C23A-C24A \\sim C23b-C24b
 with sigma of 0.02
 S1-C20 \\sim S1a-C20a
 with sigma of 0.04
 S1-C25 \\sim S1a-C25a
 with sigma of 0.04
 S1-C22A \\sim S1a-C22b
 with sigma of 0.04
 S1-C23A \\sim S1a-C23b
 with sigma of 0.04
 Zn2-C25 \\sim Zn2-C25a
 with sigma of 0.04
 Zn1-O1 \\sim Zn1-O1a
 with sigma of 0.04
 Zn1-O2 \\sim Zn1-O2a
 with sigma of 0.04
 Zn1-C20 \\sim Zn1-C20a
 with sigma of 0.04
 Zn1-C21A \\sim Zn1-C21b
 with sigma of 0.04
 O4-O3 \\sim O4a-O3a
 with sigma of 0.04
 O4-C24A \\sim O4a-C24b
 with sigma of 0.04
 O1-O2 \\sim O1a-O2a
 with sigma of 0.04
 O1-C21A \\sim O1a-C21b
 with sigma of 0.04
 O3-C24A \\sim O3a-C24b
 with sigma of 0.04
 O2-C21A \\sim O2a-C21b
 with sigma of 0.04
 C20-C22A \\sim C20a-C22b
 with sigma of 0.04
 C25-C23A \\sim C25a-C23b
 with sigma of 0.04
 C21A-C23A \\sim C21b-C23b
 with sigma of 0.04
 C21A-C24A \\sim C21b-C24b
 with sigma of 0.04
 C22A-C24A \\sim C22b-C24b
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1a \\sim C22b \\sim H23b \\sim O4a \\sim C24b \\sim O1a \\sim C21b \\sim O3a
\\sim C23b \\sim O2a \\sim H22b \\sim C20a \\sim C25a: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
: with sigma of 0.05 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 O1, C20, O2, C21A, C24A, S1, C22A, C23A, C25, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1a)=Sof(O4a)=Sof(O1a)=Sof(O3a)=Sof(O2a)=Sof(C20a)=Sof(C25a)=Sof(C21b)=
 Sof(C22b)=Sof(H22b)=Sof(C23b)=Sof(H23b)=Sof(C24b)=Sof(H22b)=Sof(H23b)=1-FVAR(1)
 Sof(S1)=Sof(O4)=Sof(O1)=Sof(O3)=Sof(O2)=Sof(C20)=Sof(C25)=Sof(C21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H22A)=Sof(H23A)=FVAR(1)
 Fixed Uiso: H22b(0.06) H23b(0.06)
6.a Ternary CH refined with riding coordinates:
 C1(H1a)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C17(H17), C19(H19), C8(H8), C5(H5), C7(H7), C12(H12), C18(H18),
 C6(H6), C16(H16), C13(H13), C10(H10), C11(H11), C22A(H22A), C23A(H23A),
 C22b(H22b), C23b(H23b)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 968 electrons were 
found in a volume of 4688\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 3[H2O] per Formula Unit 
which account for 960 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'