Two Fluorescein-based Chemosensors for the Fast Detection of 2, 4, 6-Trinitrophenol (TNP) in Water
Peng, Yu; Wang, Ya-Wen; Fu, Zhen-Hai; Chem. Commun.  (2017) –; doi:10.1039/C7CC05966C

data_7120610
_publ_section_title
;
 Two Fluorescein-based Chemosensors for the Fast Detection of 2, 4,
 6-Trinitrophenol (TNP) in Water
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05966C
_journal_year                    2017
_chemical_formula_moiety         'C27 H17 N3 O6, C2 H6 O S'
_chemical_formula_sum            'C29 H23 N3 O7 S'
_chemical_formula_weight         557.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-07-23 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.59(2)
_cell_angle_beta                 94.664(19)
_cell_angle_gamma                105.99(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7595(16)
_cell_length_b                   13.126(4)
_cell_length_c                   14.358(3)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7590
_cell_measurement_theta_min      3.5600
_cell_volume                     1326.8(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -13.00   25.00   2.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000  -30.0000 19

  2 omega  -59.00   47.00   2.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -19.0000  -90.0000 53

  3 omega  -97.00  -67.00   2.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000  -30.0000 15

  4 omega    4.00   42.00   2.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000    0.0000 19

  5 omega  -49.00   51.00   2.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -77.0000  120.0000 50

  6 omega   -2.00   84.00   2.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   77.0000 -120.0000 43
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0030821000
_diffrn_orient_matrix_UB_12      -0.0123162000
_diffrn_orient_matrix_UB_13      0.0449832000
_diffrn_orient_matrix_UB_21      -0.0088604000
_diffrn_orient_matrix_UB_22      0.0529152000
_diffrn_orient_matrix_UB_23      0.0248341000
_diffrn_orient_matrix_UB_31      -0.0960998000
_diffrn_orient_matrix_UB_32      -0.0239247000
_diffrn_orient_matrix_UB_33      -0.0099795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.1531
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8550
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.0941
_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^)+(0.0909P)^2^+0.2853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2149
_reflns_number_total             5225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05966c2.cif
_cod_data_source_block           fuzhh_1108_1
_cod_database_code               7120610
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C4(H4), C5(H5), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-08
_olex2_submission_special_instructions 'No special instructions were received'