A reversible fluorescent chemosensor for the rapid sensing of CN−in water: utilization of the intramolecular charge transfer blocking
Wei, Tai-Bao; Zhu, Yuan-Rong; Li, Hui; Yan, Guo-Tao; Lin, Qi; Yao, Hong; Zhang, You-Ming; New J. Chem. 40 (2016) 2327–; doi:10.1039/C5NJ02413G

data_7055313
_publ_section_title
;
 A reversible fluorescent chemosensor for the rapid sensing of
 CN&#x2212;in water: utilization of the intramolecular charge transfer
 blocking
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2327
_journal_paper_doi               10.1039/C5NJ02413G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C10 H11 N3, 3(H2 O)'
_chemical_formula_sum            'C10 H17 N3 O3'
_chemical_formula_weight         227.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/cc13bmgj
_audit_creation_date             2014-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2014-09-05 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.420(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0612(5)
_cell_length_b                   17.0603(15)
_cell_length_c                   10.3203(10)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    292.3(7)
_cell_measurement_theta_max      26.2320
_cell_measurement_theta_min      3.7540
_cell_volume                     1232.84(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      292.3(7)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -7.00   27.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -99.0000   30.0000 34

  2 omega -102.00  -76.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  178.0000   90.0000 26

  3 omega   47.00  104.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000   90.0000 57

  4 omega  -49.00   77.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -19.0000 -180.0000 126
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0016901000
_diffrn_orient_matrix_UB_12      -0.0211102000
_diffrn_orient_matrix_UB_13      -0.0593680000
_diffrn_orient_matrix_UB_21      -0.0031247000
_diffrn_orient_matrix_UB_22      0.0358105000
_diffrn_orient_matrix_UB_23      -0.0351063000
_diffrn_orient_matrix_UB_31      0.1012326000
_diffrn_orient_matrix_UB_32      0.0007034000
_diffrn_orient_matrix_UB_33      0.0069095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4855
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         3.512
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0826P)^2^+0.1898P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1521
_reflns_number_total             2421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02413g2.cif
_cod_data_source_block           zhuyr0717
_cod_depositor_comments          'Adding full bibliography for 7055313.cif.'
_cod_original_cell_volume        1232.83(19)
_cod_database_code               7055313
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1C,H1D), O2(H2A,H2B), O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              24183
_olex2_submission_special_instructions 'No special instructions were received'