2D → 3D polycatenated Zn(ii) metal–organic framework with good chemical stability as a fluorescent sensor toward salicylaldehyde, acetylacetone and H2PO4−
Li, Ya-Ping; Zhang, Jian-Hua; Zhang, Xiao-Xia; Liu, Sui-Jun; CrystEngComm 25 (2023) 6424–6433; doi:10.1039/D3CE00961K

data_7247577
_publ_section_title
;
 2D \\rightarrow 3D polycatenated Zn(ii) metal--organic framework with
 good chemical stability as a fluorescent sensor toward salicylaldehyde,
 acetylacetone and H2PO4&#x2212;
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6424
_journal_page_last               6433
_journal_paper_doi               10.1039/D3CE00961K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C31 H19 N5 O4 Zn'
_chemical_formula_sum            'C31 H19 N5 O4 Zn'
_chemical_formula_weight         590.88
_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   geom
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2023-10-21 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                118.3150(10)
_cell_angle_beta                 98.197(2)
_cell_angle_gamma                98.075(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8070(6)
_cell_length_b                   11.9118(7)
_cell_length_c                   12.0215(7)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      3.12
_cell_volume                     1309.44(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0686
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19901
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_min         3.106
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.9248.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     550
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0735
_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^)+(0.0794P)^2^+3.2249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3375
_reflns_number_total             5928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00961k2.cif
_cod_data_source_block           JXUST-44
_cod_depositor_comments          'Adding full bibliography for 7247577.cif.'
_cod_database_code               7247577
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.827
_shelx_estimated_absorpt_t_min   0.812
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O5-C13 = O6-C13 = O7-C20 = O8-C20 = O1-C1 = O2-C1 = O3-C8 = O4-C8
 1.22 with sigma of 0.01
 C2-C1 = C8-C7 = C14-C13 = C20-C19
 1.51 with sigma of 0.01
 C18-C20 \\sim C20-C21
 with sigma of 0.02
 C15-C13 \\sim C13-C24
 with sigma of 0.02
 C12-C1 \\sim C1-C3
 with sigma of 0.02
 C9-C8 \\sim C8-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C23 \\sim C24 \\sim C22 \\sim
C21 \\sim C19 \\sim C18: within 4A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 4A
C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C10 \\sim C9 \\sim C11 \\sim C12
\\sim C2 \\sim C3 \\sim C1: within 4A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 4A
4. Others
 Fixed Sof: C1(0.5) C24(0.5) H24(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5) C17(0.5) C23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5) C19(0.5)
 C18(0.5) H18(0.5) C13(0.5) C3(0.5) H3(0.5) C2(0.5) C12(0.5) H12(0.5) C11(0.5)
 H11(0.5) C10(0.5) C4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) C9(0.5)
 H9(0.5) O5(0.5) O6(0.5) O2(0.5) O1(0.5) O4(0.5) C8(0.5) O3(0.5) C20(0.5)
 O7(0.5) O8(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C37(H37), C33(H33), C43(H43), C34(H34), C27(H27), C30(H30),
 C28(H28), C40(H40), C24(H24), C15(H15), C16(H16), C22(H22), C21(H21), C18(H18),
  C36(H36), C42(H42), C29(H29), C41(H41), C3(H3), C12(H12), C11(H11), C5(H5),
 C6(H6), C9(H9)
5.b Naphthalene refined as free rotating group:
 C24(C14,C15,C16,C17,C23,C22,C21,C19,C18), C3(C2,C12,C11,C10,C4,C5,C6,C7,C9)
;
_shelx_res_checksum              95084
_olex2_submission_special_instructions 'No special instructions were received'