Two new transition metal–organic frameworks as multiresponsive fluorescence sensors for detecting Fe3+, Cr2O72− and TNP
Li, Jun-Jun; Feng, Zhen-Jie; Wu, Xue-Song; Li, Ying; Wu, Di; Sun, Jing; Wang, Xin-Long; Su, Zhong-Min; New Journal of Chemistry 46 (2022) 22739–22745; doi:10.1039/D2NJ03746G

data_7062079
_publ_section_title
;
 Two new transition metal--organic frameworks as multiresponsive
 fluorescence sensors for detecting Fe3+, Cr2O72&#x2212; and TNP
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22739
_journal_page_last               22745
_journal_paper_doi               10.1039/D2NJ03746G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C38 H32 Cd3 N10 O18 S2, 2(O)'
_chemical_formula_sum            'C38 H36 Cd3 N10 O20 S2'
_chemical_formula_weight         1354.09
_chemical_name_systematic        CUST-752
_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     iterative
_audit_creation_date             2022-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-17 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.619(9)
_cell_angle_beta                 104.626(10)
_cell_angle_gamma                108.469(8)
_cell_formula_units_Z            1
_cell_length_a                   8.8442(16)
_cell_length_b                   10.1875(16)
_cell_length_c                   14.161(3)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    294.91
_cell_measurement_theta_max      24.986
_cell_measurement_theta_min      2.528
_cell_volume                     1127.7(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294.91
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22008
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_min         2.314
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0204P)^2^+3.6275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2946
_reflns_number_total             4012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03746g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7062079--7062080.cif.'
_cod_database_code               7062079
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.702
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2AB) \\sim Ueq, Uanis(O2AA) \\sim Ueq, Uanis(O1AB) \\sim Ueq,
Uanis(O1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2AB) \\sim Ueq, Uanis(O2AA) \\sim Ueq, Uanis(O1AB) \\sim Ueq,
Uanis(O1AA) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O0AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O10, O10A, O0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2AB, O2AA, O1AB, O1AA, O10A, O10, O0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O10(0.625) O10A(0.25) O0AA(0.125) O2AA(0.5) O1AA(0.5) O1AB(0.5)
 O2AB(0.5)
5.a Rotating group:
 O5(H5A,H5B), O7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_shelx_res_checksum              79336
_shelx_fab_checksum              20894
_olex2_submission_special_instructions 'No special instructions were received'