A Zn-coordination polymer as a multifunctional fluorescent probe for the detection of V<sub>2</sub>O<sub>7</sub><sup>4-</sup>, Fe<sup>3+</sup>, and <i>p</i>-nitrotoluene.
Qi, Shengsheng; Li, Zhang; Jia, Yuejiao; Li, Dechao; Hu, Ming; Physical chemistry chemical physics : PCCP 25 (2023) 10090–10096; doi:10.1039/d2cp05921e

data_7246421
_publ_section_title
;
 A Zn-coordination polymer as a multifunctional fluorescent probe for the
 detection of V<sub>2</sub>O<sub>7</sub><sup>4-</sup>, Fe<sup>3+</sup>,
 and <i>p</i>-nitrotoluene.
;
_journal_issue                   14
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              10090
_journal_page_last               10096
_journal_paper_doi               10.1039/d2cp05921e
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C32 H19 N4 O4 Zn'
_chemical_formula_sum            'C32 H19 N4 O4 Zn'
_chemical_formula_weight         588.88
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-14 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                75.2050(10)
_cell_angle_beta                 73.4410(10)
_cell_angle_gamma                73.7360(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4776(4)
_cell_length_b                   11.3099(4)
_cell_length_c                   11.4836(4)
_cell_measurement_reflns_used    8227
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.334
_cell_measurement_theta_min      2.414
_cell_volume                     1229.18(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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            17270
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         1.885
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0416P)^2^+0.1837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5333
_reflns_number_total             6066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cp05921e2.cif
_cod_data_source_block           lizhang20191127_0m
_cod_depositor_comments          'Adding full bibliography for 7246421.cif.'
_cod_database_code               7246421
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.902
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C3(H3), C6(H6), C24(H24), C2(H2), C30(H30), C14(H14),
 C5(H5), C27(H27), C17(H17), C19(H19), C22(H22), C29(H29), C20(H20), C21(H21),
 C28(H28), C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'