Three-pole wheel paddle luminescent metal organic frameworks (LMOFs) based on the oxygen substituted triazine tricarboxylic acid ligand: recognition and detection of small drug molecules and aromatic amine molecules.
Xiao, Yao; You, Zi Xin; Xing, Yong Heng; Bai, Feng Ying; Shi, Zhan; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9336–9347; doi:10.1039/d2dt01032a

data_7710300
_publ_section_title
;
 Three-pole wheel paddle luminescent metal organic frameworks (LMOFs)
 based on the oxygen substituted triazine tricarboxylic acid ligand:
 recognition and detection of small drug molecules and aromatic amine
 molecules.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9336
_journal_page_last               9347
_journal_paper_doi               10.1039/d2dt01032a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety
'C24 H14.007 N3 O11.013 Zn2, 0.498[C3H7NO], 1.002[H3O], 1.002[H2O], 2.002[H2O]'
_chemical_formula_sum            'C25.49 H26.51 N3.5 O15.52 Zn2'
_chemical_formula_weight         760.95
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-05-19 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.8223(18)
_cell_length_b                   16.8223(18)
_cell_length_c                   6.8892(14)
_cell_measurement_reflns_used    885
_cell_measurement_temperature    301.26
_cell_measurement_theta_max      23.747
_cell_measurement_theta_min      2.796
_cell_volume                     1688.4(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      301.26
_diffrn_measured_fraction_theta_full 0.651
_diffrn_measured_fraction_theta_max 0.651
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.651
_diffrn_reflns_Laue_measured_fraction_max 0.651
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2538
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.651
_diffrn_reflns_theta_full        25.131
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_min         4.071
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (VRUKER,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.0
_exptl_crystal_size_min          0.0
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         715
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                413
_reflns_number_total             715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01032a2.cif
_cod_data_source_block           k1_sq_sq
_cod_depositor_comments
'Adding full bibliography for 7710299--7710300.cif.'
_cod_original_cell_volume        1688.4(5)
_cod_original_formula_sum        'C25.49 H26.51 N3.50 O15.52 Zn2'
_cod_database_code               7710300
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O4-C2 \\sim C2-O2
 with sigma of 0.001
 Zn1-O1 \\sim Zn1-O1A
 with sigma of 0.02
 C7-C1 \\sim C1-C3
 with sigma of 0.001
 C8-O3 \\sim O3-C4
 with sigma of 0.001
3. Restrained planarity
 O4, C1, O2, C2, C7, C3, C4, C5, O3, C8
 with sigma of 0.001
4. Rigid bond restraints
 H1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Zn1 \\sim O1 \\sim O1A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uiso(O1A) = Uiso(O1)
6. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C8, C7, O2, O4, O3, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: C1(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) C8(0.5)
 H8(0.5) C7(0.5) H7(0.5) O2(0.5) O1(0.16777) O4(0.5) O1A(0.16777) H1A(0.16777)
 H1(0.16667)
8.a Everything fixed:
 H1A, H1
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C7(H7)
8.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C8,C7)
;
_shelx_res_checksum              37409
_shelx_hkl_checksum              21431
_shelx_fab_checksum              17949
_platon_squeeze_special_details
;
A solvent mask was calculated and 126 electrons were 
found in a volume of 596\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 2[H3O], 6[H20] per Asymmetric Unit 
which account for 124 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'