A Fluorescent Anionic MOF with Zn4(trz)2 Chain for Highly Selective Visual Sensing of Contaminants: Cr(III) Ion and TNP.
Jia, Xiao-Xia; Yao, Ru-Xin; Zhang, Fu-Qiang; Zhang, Xian-Ming; Inorganic chemistry 56 (2017) 2690–2696; doi:10.1021/acs.inorgchem.6b02872

data_4345238
_publ_section_title
;
 A Fluorescent Anionic MOF with Zn4(trz)2 Chain for Highly Selective
 Visual Sensing of Contaminants: Cr(III) Ion and TNP.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2690
_journal_page_last               2696
_journal_paper_doi               10.1021/acs.inorgchem.6b02872
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C37 H19 N6 O12 Zn3'
_chemical_formula_sum            'C37 H19 N6 O12 Zn3'
_chemical_formula_weight         935.69
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.6257(4)
_cell_length_b                   26.6257(4)
_cell_length_c                   20.2942(6)
_cell_measurement_reflns_used    10701
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3280
_cell_measurement_theta_min      4.2930
_cell_volume                     14387.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega   20.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 47

  2 omega  -20.00    7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 27

  3 omega   83.00  120.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -150.0000 37

  4 omega   13.00   97.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000   30.0000 84

  5 omega   87.00  119.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -90.0000 32

  6 omega   43.00  104.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -60.0000 61

  7 omega  115.00  141.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 26

  8 omega   46.00   78.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 32

  9 omega  105.00  136.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   60.0000 31

 10 omega   46.00   91.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000 -150.0000 45

 11 omega   78.00  108.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 30

 12 omega   47.00   89.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 42

 13 omega  139.00  176.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -150.0000 37

 14 omega   51.00   92.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 41

 15 omega  100.00  126.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -150.0000 26

 16 omega   43.00   78.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -180.0000 35

 17 omega   72.00   98.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 26

 18 omega   83.00  108.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 25

 19 omega   47.00   74.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -60.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0554110000
_diffrn_orient_matrix_UB_12      0.0046708000
_diffrn_orient_matrix_UB_13      0.0210637000
_diffrn_orient_matrix_UB_21      0.0065168000
_diffrn_orient_matrix_UB_22      0.0571789000
_diffrn_orient_matrix_UB_23      0.0076887000
_diffrn_orient_matrix_UB_31      -0.0154042000
_diffrn_orient_matrix_UB_32      0.0074027000
_diffrn_orient_matrix_UB_33      -0.0725304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12616
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    0.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.597
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 4081 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                10727
_reflns_number_total             12616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02872_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 4345238.cif.'
_cod_original_cell_volume        14387.1(6)
_cod_database_code               4345238
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C35(H35), C16(H16), C24(H24), C25(H25), C28(H28),
 C18(H18), C30(H30), C14(H14), C13(H13), C2(H2), C6(H6), C10(H10), C5(H5),
 C11(H11), C19(H19), C34(H34)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'