A highly sensitive and selective fluorescent turn-on chemosensor bearing a 7-diethylaminocoumarin moiety for the detection of cyanide in organic and aqueous solutions
Aydıner, Burcu; Şahin, Ömer; Çakmaz, Deniz; Kaplan, Gökhan; Kaya, Kerem; Özdemir, Ümmühan Özmen; Seferoğlu, Nurgül; Seferoğlu, Zeynel; New Journal of Chemistry 44 (2020) 19155–19165; doi:10.1039/D0NJ03003A

data_7060035
_publ_section_title
;
 A highly sensitive and selective fluorescent turn-on chemosensor bearing
 a 7-diethylaminocoumarin moiety for the detection of cyanide in organic
 and aqueous solutions
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19155
_journal_page_last               19165
_journal_paper_doi               10.1039/D0NJ03003A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C27 H30 N4 O3 S'
_chemical_formula_sum            'C27 H30 N4 O3 S'
_chemical_formula_weight         490.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.791(7)
_cell_angle_beta                 100.141(7)
_cell_angle_gamma                109.862(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6487(14)
_cell_length_b                   8.7524(14)
_cell_length_c                   20.607(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     1261.8(4)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      311.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Bruker_D8_VENTRE
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32175
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.504
_exptl_absorpt_coefficient_mu    0.164
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       rod_like
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0685P)^2^+0.5870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3516
_reflns_number_total             4441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03003a2.cif
_cod_data_source_block           nnnn_0m_a
_cod_depositor_comments
'Adding full bibliography for 7060034--7060036.cif.'
_cod_database_code               7060035
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C19 \\sim C23A-C19A
 with sigma of 0.04
 N4-C25 \\sim N4A-C25
 with sigma of 0.04
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 C21-N4 \\sim C21A-N4A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.02
 N4-C23 \\sim N4A-C23A
 with sigma of 0.02
 N4-C26 \\sim N4A-C26A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C18-C21 \\sim C18A-C21A
 with sigma of 0.04
 C19-C22 \\sim C19A-C22A
 with sigma of 0.02
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
 N4-C22 \\sim N4A-C22A
 with sigma of 0.04
 N4-C27 \\sim N4A-C27A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O3, C22, C19, C18, C27, C21, C24, C20, C26, N4, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22A, C19A, C18A, C27A, C21A, C26A, N4A, C23A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H17(0.5) H17A(0.5) C18(0.5) C21(0.5) H21(0.5) N4(0.5) C23(0.5)
 C19(0.5) H19(0.5) C22(0.5) H22(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5) C18A(0.5) C21A(0.5) H21A(0.5) N4A(0.5) C23A(0.5)
 C19A(0.5) H19A(0.5) C22A(0.5) H22A(0.5) C26A(0.5) H26C(0.5) H26D(0.5)
 C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C24(H24A,H24B), C26(H26A,H26B), C26A(H26C,H26D)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C6(H6), C7(H7), C17(H17), C17(H17A), C21(H21), C19(H19),
 C22(H22), C15(H15), C21A(H21A), C19A(H19A), C22A(H22A)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C27A(H27D,H27E,H27F)
;
_shelx_res_checksum              87123
_olex2_submission_special_instructions 'No special instructions were received'