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_7120609
_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         'C34 H22 N6 O7, 2(C2 H6 O S)'
_chemical_formula_sum            'C38 H34 N6 O9 S2'
_chemical_formula_weight         782.83
_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             2016-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2017-07-23 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                83.140(8)
_cell_angle_beta                 81.044(8)
_cell_angle_gamma                87.483(8)
_cell_formula_units_Z            2
_cell_length_a                   8.2956(8)
_cell_length_b                   15.1849(14)
_cell_length_c                   16.4901(16)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9130
_cell_measurement_theta_min      3.5970
_cell_volume                     2036.5(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -20.00   98.90   1.4500    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000   30.0000 82

  2 omega   -1.00   25.10   1.4500    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -150.0000 18

  3 omega  -38.00   46.10   1.4500    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -77.0000   90.0000 58

  4 omega   -9.00   95.40   1.4500    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   77.0000 -150.0000 72

  5 omega   76.00  102.10   1.4500    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000   60.0000 18

  6 omega -102.00  -55.60   1.4500    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000  -90.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0273082000
_diffrn_orient_matrix_UB_12      -0.0439708000
_diffrn_orient_matrix_UB_13      0.0116390000
_diffrn_orient_matrix_UB_21      0.0176973000
_diffrn_orient_matrix_UB_22      -0.0086730000
_diffrn_orient_matrix_UB_23      -0.0418271000
_diffrn_orient_matrix_UB_31      0.0802396000
_diffrn_orient_matrix_UB_32      -0.0143635000
_diffrn_orient_matrix_UB_33      0.0060133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.1073
_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       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13764
_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         26.014
_diffrn_reflns_theta_min         3.392
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.957
_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            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1068P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3273
_reflns_number_total             7998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05966c2.cif
_cod_data_source_block           fuzhh_0830
_cod_database_code               7120609
_reflns_odcompleteness_completeness 99.74
_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 C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H37D(0.5) H37E(0.5) H37F(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 H38D(0.5) H38E(0.5) H38F(0.5) H38A(0.5) H38B(0.5) H38C(0.5) S2(0.5) S2'(0.5)
3.a Me refined with riding coordinates:
 C37(H37D,H37E,H37F), C37(H37A,H37B,H37C), C38(H38D,H38E,H38F), C38(H38A,H38B,
 H38C)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5A), C3(H3A), C4(H4), C5(H5B), C6(H6), C10(H10), C11(H11),
 C18(H18), C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-08-31
_olex2_submission_special_instructions 'No special instructions were received'