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_7062080
_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         'C49 H40.25 N15 O18 S2 Zn3, O'
_chemical_formula_sum            'C49 H53 N15 O24 S2 Zn3'
_chemical_formula_weight         1496.29
_chemical_name_systematic        CUST-751
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.845(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.681(5)
_cell_length_b                   26.421(5)
_cell_length_c                   12.241(5)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.473
_cell_measurement_theta_min      2.324
_cell_volume                     2997(2)
_computing_cell_refinement       'SAINT V8.38A (?, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9031
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        16.493
_diffrn_reflns_theta_max         16.493
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.729
_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    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 1204 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.384(14)
_refine_ls_extinction_coef       0.0011(6)
_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   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      3.184
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0582P)^2^+22.8686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                2862
_reflns_number_total             3158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03746g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062079--7062080.cif.'
_cod_database_code               7062080
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.737
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 S1-O5B
 1.689 with sigma of 0.01
 O10-H10A = O10-H10B
 0.84 with sigma of 0.001
 O2-H2A = O2-H2B
 0.84 with sigma of 0.001
 C49-O18
 1.227 with sigma of 0.002
 C47-C49
 1.478 with sigma of 0.001
 C17-C19
 1.49 with sigma of 0.001
 C19-C17
 1.49 with sigma of 0.001
 C43-C0AA
 1.49 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O16A) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1X) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O16(0.6) H10(0.25) O6(0.5) O6A(0.5) O7(0.5) O7A(0.5) O5A(0.75)
 O16A(0.4) O1W(0.65) O1X(0.35) O5B(0.25)
6.a Rotating group:
 O11(H11A,H11B), O10(H10A,H10B), O1(H1A,H1B), O2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C25(H25), C24(H24), C44(H44), C48(H48), C46(H46), C40(H40),
 C41(H41), C39(H39), C22(H22), C21(H21), C20(H20), C28(H28), C30(H30), C29(H29),
  C16(H16), C18(H18), C14(H14), C31(H31), C33(H33), C32(H32), C2(H2), C1(H1),
 C3(H3), C9(H9), C11(H11), C10(H10), C36(H36), C35(H35), C38(H38), C8(H8),
 C6(H6), C5(H5)
6.c Fitted pentagon refined as free rotating group:
 N7(C40,C41,N6,C39), C22(N14,C21,C20,N15), C28(N12,C30,N11,C29), N10(C31,N9,
 C33,C32), C9(N4,C11,N5,C10)
6.d Fitted hexagon refined as free rotating group:
 C27(C26,C25,N13,C24,C23), C44(C43,C48,C47,C46,C45), C16(C17,C18,C13,C14,C15),
 C36(N8,C35,C34,C38,C37), C4(C8,C7,C6,N3,C5)
;
_shelx_res_checksum              13732
_shelx_fab_checksum              89229
_olex2_submission_special_instructions 'No special instructions were received'