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_7710299
_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 H12 Cd2 N3 O9, C24 H12 Cd1 N3 O9, 4.005[H2O], 0.5[C3H7NO]'
_chemical_formula_sum            'C49.5 H35.51 Cd3 N6.5 O22.5'
_chemical_formula_weight         1418.55
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-05-18 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                   17.118(3)
_cell_length_b                   17.118(3)
_cell_length_c                   13.766(6)
_cell_measurement_reflns_used    5801
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.408
_cell_measurement_theta_min      1.374
_cell_volume                     3493.4(18)
_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      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22290
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6288
_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    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.605
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0082(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.2965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3080
_reflns_number_total             5776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01032a2.cif
_cod_data_source_block           x_sq
_cod_depositor_comments
'Adding full bibliography for 7710299--7710300.cif.'
_cod_original_cell_volume        3493(2)
_cod_original_formula_sum        'C49.50 H35.51 Cd3 N6.50 O22.50'
_cod_database_code               7710299
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.622
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.745(4)
 0.255(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C9-C10
 1.536 with sigma of 0.002
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Uanis(Cd2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Fixed Sof: Cd1(0.33333)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15)
;
_shelx_res_checksum              80877
_shelx_hkl_checksum              64005
_shelx_fab_checksum              26070
_platon_squeeze_special_details
;
A solvent mask was calculated and 120 electrons were 
found in a volume of 1472\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
8.01[H2O], 1[C3H7NO] per Asymmetric Unit 
which account for 120 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'