A water-stable Zn4O-based MOF decorated with carbazolyl chromophores for multi-responsive fluorescence sensing of Fe3+, Cr2O72− and nitro-compounds
Ding, Shan; Cheng, Cong; Xu, Jia-Hui; Tang, Zhe; Yang, Guang-Sheng; Peng, Shuai-Feng; Yu, Lin-Qun; Jiang, Chun-Jie; Su, Zhong-Min; New Journal of Chemistry 46 (2022) 18710–18717; doi:10.1039/D2NJ03236H

data_7061905
_publ_section_title
;
 A water-stable Zn4O-based MOF decorated with carbazolyl chromophores for
 multi-responsive fluorescence sensing of Fe3+, Cr2O72&#x2212; and
 nitro-compounds
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18710
_journal_page_last               18717
_journal_paper_doi               10.1039/D2NJ03236H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         '0.25(C270 H180 N12 O52 S24 Zn16)'
_chemical_formula_sum            'C99 H115 N13 O23 S6 Zn4'
_chemical_formula_weight         2308.87
_chemical_name_common            Cz-MOF-1
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-31 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.171(2)
_cell_length_b                   29.171(2)
_cell_length_c                   29.171(2)
_cell_measurement_reflns_used    5659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.32
_cell_volume                     24823(3)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 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    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31619
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.396
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9600
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00009(5)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         1139
_refine_ls_number_restraints     965
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0949
_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^)+(0.2000P)^2^+500.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.3312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                718
_reflns_number_total             1139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03236h2.cif
_cod_data_source_block           Cz-MOF-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061905.cif.
;
_cod_original_cell_volume        24823(5)
_cod_database_code               7061905
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C6 = C1-C2
 1.45 with sigma of 0.01
 C22-C23
 1.5 with sigma of 0.001
 C23-N1
 2.45 with sigma of 0.02
 C9-C3
 1.45 with sigma of 0.01
 C5-C10
 1.45 with sigma of 0.01
 S1-C2 = S1-C7 = S2-C7 = S2-C6
 1.75 with sigma of 0.01
 O3-O2 = O4-O5
 2.25 with sigma of 0.01
 C1-C2 = C4-C3 = C5-C4 = C8-C6
 1.45 with sigma of 0.01
 C5-C6 = C4-C7 = C3-C2
 1.38 with sigma of 0.001
 O5-C8 = O4-C8 = O3-C1 = O2-C1
 1.25 with sigma of 0.01
 N1-C13
 1.45 with sigma of 0.01
 C16-C21 = C16-C17
 1.38 with sigma of 0.01
 N1-C21 = N1-C13
 1.5 with sigma of 0.01
 N1-C13 = N1-C21
 1.39 with sigma of 0.01
 N1-C16 = N1-C14
 2.28 with sigma of 0.01
 N1-C22
 1.45 with sigma of 0.01
 C21-C22
 2.54 with sigma of 0.01
 C22-C13
 2.54 with sigma of 0.01
 C16-C14
 1.45 with sigma of 0.02
 C9-C2 = C6-C10
 2.5 with sigma of 0.01
 C5-C10 = C9-C3
 1.5 with sigma of 0.02
 C14-C16
 1.45 with sigma of 0.001
 C2-C9 \\sim C6-C10
 with sigma of 0.02
 C4-C10 \\sim C4-C9
 with sigma of 0.02
 S1-C3 \\sim S1-C4 \\sim S2-C4 \\sim S2-C5
 with sigma of 0.02
 O4-C6 \\sim O5-C6 \\sim O3-C2 \\sim O2-C2
 with sigma of 0.02
 C16-C15 \\sim C16-C13
 with sigma of 0.02
 C17-C14 \\sim C21-C14
 with sigma of 0.02
3. Restrained planarity
 S1, S2, O4, O3, O2, O5, C3, C5, C2, C9, C6, C7, C1, C8, C4, C10
 with sigma of 0.01
 S1, S2, O4, O3, O2, O5, C3, C5, C2, C6, C7, C1, C8, C4, C10
 with sigma of 0.01
 C16, C14, C15, C10, C11, C12, C13
 with sigma of 0.01
 N1, C16, C14, C15, C10, C11, C12, C13
 with sigma of 0.1
 N1, C16, C14, C15, C17, C21, C10, C11, C12, C13
 with sigma of 0.01
 N1, C16, C14, C18, C20, C15, C17, C21, C10, C19, C11, C12, C13
 with sigma of 0.01
 N1, C16, C14, C18, C20, C15, C17, C21, C10, C19, C11, C22, C12, C13
 with sigma of 0.01
 N1, C5, C17, C16, C21, C20, C19, C18, C10, C11, C12, C13, C14, C15, C22
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C5 \\sim C2 \\sim C9 \\sim C6 \\sim C7 \\sim C1 \\sim C8 \\sim C17
\\sim C16 \\sim C21 \\sim C20 \\sim C19 \\sim C18 \\sim C4 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C22 \\sim C23 \\sim O1 \\sim O4
\\sim O3 \\sim O2 \\sim O5 \\sim S1 \\sim S2 \\sim N1: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.03
5. Others
 Fixed Sof: S1(0.125) S2(0.125) O4(0.125) O3(0.125) O2(0.125) O5(0.125)
 N1(0.125) C3(0.125) C5(0.125) C2(0.125) C9(0.125) H9A(0.125) H9B(0.125)
 H9C(0.125) C6(0.125) C7(0.0625) C1(0.125) C8(0.125) C17(0.125) H17(0.125)
 C16(0.125) C21(0.125) C20(0.125) H20(0.125) C19(0.125) H19(0.125) C18(0.125)
 H18(0.125) C4(0.125) C10(0.125) C11(0.125) H11(0.125) C12(0.125) H12(0.125)
 C13(0.125) C14(0.125) C15(0.125) H15(0.125) C22(0.125) H22A(0.125) H22B(0.125)
 C23(0.125) H23A(0.125) H23B(0.125) H23C(0.125)
6.a Riding coordinates:
 C9(H9A,H9B,H9C), C23(H23A,H23B,H23C)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C19(H19), C18(H18), C11(H11), C12(H12), C15(H15)
6.d Fitted hexagon refined as free rotating group:
 C17(C16,C21,C20,C19,C18), C10(C11,C12,C13,C14,C15)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              56453
_shelx_fab_checksum              19736
_olex2_submission_special_instructions 'No special instructions were received'