A self-assembled metal–organic framework for enhanced UO22+ fluorescence sensing: integration of an octa-nuclear zinc cluster with hexakis(4-carboxyphenoxy)cyclotriphosphazene
Chen, Xi; Chen, Zi-tong; Xu, Shi-xian; Chen, Yuan; Tong, Jia-ping; Li, Bao; CrystEngComm 26 (2024) 3341–3348; doi:10.1039/D4CE00401A

data_7248608
_publ_section_title
;
 A self-assembled metal--organic framework for enhanced UO22+ fluorescence
 sensing: integration of an octa-nuclear zinc cluster with
 hexakis(4-carboxyphenoxy)cyclotriphosphazene
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3341
_journal_page_last               3348
_journal_paper_doi               10.1039/D4CE00401A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C42 H34 N3 O24 P3 Zn4'
_chemical_formula_sum            'C42 H34 N3 O24 P3 Zn4'
_chemical_formula_weight         1319.19
_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
_audit_creation_date             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.38(3)
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                99.79(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3860(15)
_cell_length_b                   15.868(3)
_cell_length_c                   19.198(4)
_cell_measurement_reflns_used    1328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      2.81
_cell_volume                     2134.9(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_number            10412
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.242
_diffrn_reflns_theta_min         1.346
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_refine_diff_density_max         1.730
_refine_diff_density_min         -2.507
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         10412
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0777
_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^)+(0.1529P)^2^+6.8935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9185
_reflns_number_total             10412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00401a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7248608.cif.'
_cod_original_cell_volume        2134.9(8)
_cod_database_code               7248608
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C2-C3 = C3-C4 = C4-C5 = C5-C6 = C6-C7 = C7-C2
 1.45 with sigma of 0.01
 C2-C4 = C3-C5 = C4-C6 = C5-C7 = C6-C2 = C7-C3
 2.45 with sigma of 0.02
 C9-C10 = C10-C11 = C11-C12 = C12-C13 = C13-C14 = C14-C9
 1.45 with sigma of 0.01
 C9-C11 = C10-C12 = C11-C13 = C12-C14 = C13-C9 = C14-C10
 2.45 with sigma of 0.02
3.a Rotating group:
 O21(H21A,H21B), O23(H23A,H23B), O20(H20A,H20B), O22(H22A,H22B)
3.b Ternary CH refined with riding coordinates:
 O24(H24), O19(H19)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C25(H25), C18(H18), C6(H6), C7(H7), C24(H24A), C20(H20), C27(H27),
 C39(H39), C17(H17), C10(H10), C41(H41), C14(H14), C3(H3), C11(H11), C13(H13),
 C21(H21), C38(H38), C28(H28), C42(H42), C32(H32), C34(H34), C35(H35), C31(H31)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              1340
_shelx_fab_checksum              27231
_olex2_submission_special_instructions 'No special instructions were received'