Dual-Emitting Dye@MOF Composite as a Self-Calibrating Sensor for 2,4,6-Trinitrophenol.
Chen, Di-Ming; Zhang, Nan-Nan; Liu, Chun-Sen; Du, Miao; ACS applied materials & interfaces 9 (2017) 24671–24677; doi:10.1021/acsami.7b07901

data_4514174
_publ_section_title
;
 Dual-Emitting Dye@MOF Composite as a Self-Calibrating Sensor for
 2,4,6-Trinitrophenol.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              24671
_journal_page_last               24677
_journal_paper_doi               10.1021/acsami.7b07901
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         '0.5(C84 H50 N36 O14 Zn6)'
_chemical_formula_sum            'C42 H25 N18 O7 Zn3'
_chemical_formula_weight         1089.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.7486(3)
_cell_length_b                   16.7486(3)
_cell_length_c                   19.0019(6)
_cell_measurement_reflns_used    5121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0030
_cell_measurement_theta_min      5.2670
_cell_volume                     4616.20(19)
_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
;
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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega   41.00  136.00   1.0000    5.6100
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -61.0000  -60.0000 95

  2 omega  112.00  172.00   1.0000    5.6100
omega____ theta____ kappa____ phi______ frames
    -      107.1410   30.0000  120.0000 60

  3 omega   42.00  137.00   1.0000    5.6100
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -77.0000   60.0000 95

  4 omega   44.00   74.00   1.0000    5.6100
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000 -120.0000 30

  5 omega -120.00    1.00   1.0000    1.4000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455    0.0000   60.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0740346000
_diffrn_orient_matrix_UB_12      0.0954719000
_diffrn_orient_matrix_UB_13      -0.0266680000
_diffrn_orient_matrix_UB_21      0.0029024000
_diffrn_orient_matrix_UB_22      -0.0430056000
_diffrn_orient_matrix_UB_23      -0.0709838000
_diffrn_orient_matrix_UB_31      -0.0760843000
_diffrn_orient_matrix_UB_32      0.0172398000
_diffrn_orient_matrix_UB_33      -0.0288661000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.754
_diffrn_reflns_theta_min         3.834
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74948
_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_density_diffrn    0.788
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL znn-20170103-19_a.res in P6(3)/mmc
CELL   16.7486   16.7486   19.0019     90.00     90.00    120.00
SPGR P63/mmc
C101 0.817 0.185 0.058 !       3.05 eA-3
C102 0.681 0.355 0.011 !       1.54 eA-3
C103 0.471 0.938 0.254 !       1.32 eA-3
C104 0.147 0.578 0.252 !       1.30 eA-3
C105 0.498 0.594 0.250 !       1.15 eA-3
C106 0.857 0.531 0.750 !       1.07 eA-3
C107 0.519 0.359 0.751 !       1.00 eA-3
C108 0.218 0.781 0.251 !       1.00 eA-3
C109 0.141 0.285 0.079 !       0.95 eA-3
C110 0.443 0.721 0.406 !       0.94 eA-3
C111 0.352 0.861 0.213 !       0.91 eA-3
C112 0.127 0.671 0.307 !       0.88 eA-3
C113 0.873 0.329 0.693 !       0.88 eA-3
C114 0.311 0.754 0.448 !       0.83 eA-3
C115 0.750 0.250 0.750 !       0.81 eA-3
C116 0.247 0.749 0.065 !       0.79 eA-3
C117 0.216 0.614 0.344 !       0.78 eA-3
C118 0.950 0.185 0.561 !       0.78 eA-3
C119 0.408 0.581 0.389 !       0.78 eA-3
C120 0.592 0.393 0.892 !       0.78 eA-3
Q121 0.522 0.469 0.015 !       0.77 eA-3
C122 0.991 0.857 0.072 !       0.76 eA-3
C123 0.444 0.104 0.828 !       0.74 eA-3
C124 0.898 0.796 0.558 !       0.74 eA-3
C125 0.585 0.895 0.202 !       0.71 eA-3
C126 0.954 0.908 0.924 !       0.68 eA-3
C127 0.798 0.794 0.080 !       0.68 eA-3
C128 0.454 0.162 0.685 !       0.68 eA-3
C129 0.137 0.205 0.949 !       0.65 eA-3
C130 0.548 0.768 0.347 !       0.63 eA-3
C131 0.308 0.695 0.395 !       0.62 eA-3
C132 0.626 0.844 0.249 !       0.62 eA-3
C133 0.854 0.444 0.841 !       0.61 eA-3
Q134 0.672 0.312 0.263 !       0.61 eA-3
Q135 0.766 0.234 0.250 !       0.60 eA-3
C136 0.209 0.846 0.328 !       0.59 eA-3
C137 0.511 0.766 0.105 !       0.59 eA-3
C138 0.343 0.517 0.159 !       0.59 eA-3
C139 0.657 0.483 0.841 !       0.59 eA-3
C140 0.289 0.516 0.313 !       0.59 eA-3
C141 0.711 0.484 0.687 !       0.59 eA-3
Q142 0.640 0.922 0.244 !       0.57 eA-3
C143 0.783 0.296 0.714 !       0.57 eA-3
Q144 0.484 0.842 0.828 !       0.56 eA-3
C145 0.199 0.227 0.533 !       0.55 eA-3
C146 0.199 0.210 0.971 !       0.55 eA-3
Q147 0.015 0.594 0.251 !       0.55 eA-3
Q148 0.550 0.455 0.403 !       0.53 eA-3
Q149 0.188 0.813 0.750 !       0.53 eA-3
C150 0.105 0.195 0.126 !       0.51 eA-3
C151 0.284 0.903 0.342 !       0.51 eA-3
Q152 0.376 0.877 0.444 !       0.51 eA-3
C153 0.211 0.639 0.061 !       0.51 eA-3
;
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1765
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0949P)^2^+15.1384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1687
_reflns_number_total             1765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b07901_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        4616.2(2)
_cod_database_code               4514174
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H009 of C009, H007 of C007, H00G of C00G
 At 1.5 times of:
  H00A of C00A
2. Restrained planarity
 C005, C00A, C00E, C00G
 with sigma of 0.01
 C005, C00A, C00A_$3, C00E, C00G, C00G_$1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N004) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O002) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N003) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C007) \\sim Ueq,
Uanis(C009) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(C006) \\sim Ueq,
Uanis(C00C) \\sim Ueq, Uanis(N008) \\sim Ueq, Uanis(C00C) \\sim Ueq,
Uanis(N008) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N004(0.5) H00A(0.5) N00B(0.5) C00D(0.25) C00E(0.25) C00G(0.5)
 H00G(0.5) O4(0.5)
5.a Riding coordinates:
 C00A(H00A)
5.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00G(H00G)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'