A luminescent sensor based on a Zn(ii) coordination polymer for selective and sensitive detection of NACs and Fe3+ ions
Zhang, Xiao; Zhuang, Xinrui; Zhang, Nanxi; Ge, Chunyu; Luo, Xuan; Li, Jinxue; Wu, Jie; Yang, Qingfeng; Liu, Rui; CrystEngComm 21 (2019) 1948–; doi:10.1039/C9CE00068B

data_7232359
_publ_section_title
;
 A luminescent sensor based on a Zn(ii) coordination polymer for selective
 and sensitive detection of NACs and Fe3+ ions
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1948
_journal_paper_doi               10.1039/C9CE00068B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C28 H16 N10 O8 Zn2)'
_chemical_formula_sum            'C14 H8 N5 O4 Zn'
_chemical_formula_weight         375.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-05-13 deposited with the CCDC.    2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.424(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4279(13)
_cell_length_b                   11.6213(13)
_cell_length_c                   11.4696(18)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    287(18)
_cell_measurement_theta_max      28.5090
_cell_measurement_theta_min      3.7230
_cell_volume                     1445.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_environment      air
_diffrn_ambient_temperature      287(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     60.00  90.00   1.00   50.00    --   18.81-178.00-150.00   30
  2  \w    -52.00  43.00   1.00   50.00    --   18.81 -77.00 -90.00   95
  3  \w    -66.00 -40.00   1.00   50.00    --  -19.74 -57.00-150.00   26
  4  \w     64.00  93.00   1.00   15.00    --   18.81  19.00 -30.00   29
  5  \w     -9.00  88.00   1.00   15.00    --   18.81  37.00  60.00   97
  6  \w     38.00  84.00   1.00   15.00    --   18.81 178.00 -90.00   46
  7  \w    -12.00  54.00   1.00   15.00    --   18.81 -99.00  30.00   66
  8  \w     41.00  75.00   1.00   15.00    --   18.81 178.00 -30.00   34
  9  \w     -2.00  34.00   1.00   15.00    --   18.81  19.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104291000
_diffrn_orient_matrix_UB_12      0.0208910000
_diffrn_orient_matrix_UB_13      -0.0606095000
_diffrn_orient_matrix_UB_21      -0.0330407000
_diffrn_orient_matrix_UB_22      0.0474451000
_diffrn_orient_matrix_UB_23      0.0128219000
_diffrn_orient_matrix_UB_31      0.0553709000
_diffrn_orient_matrix_UB_32      0.0322485000
_diffrn_orient_matrix_UB_33      0.0204291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.043
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0867P)^2^+19.7516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1311
_reflns_number_total             1393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00068b2.cif
_cod_data_source_block           25
_cod_depositor_comments          'Adding full bibliography for 7232359.cif.'
_cod_database_code               7232359
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Zn C H O N'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, O3}
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N1) = Uanis(O3)
4. Others
 Fixed Sof: N1(0.5) O3(0.5) N2(0.5) C1(0.25) C3(0.25) C5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11)
;
_shelx_res_checksum              52695
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.669