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_7060034
_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         'C24 H23 N3 O4 S'
_chemical_formula_sum            'C24 H23 N3 O4 S'
_chemical_formula_weight         449.51
_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   geom
_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                98.318(3)
_cell_angle_beta                 91.468(3)
_cell_angle_gamma                105.343(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0871(5)
_cell_length_b                   8.3785(5)
_cell_length_c                   16.9875(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.43
_cell_volume                     1095.87(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 V2014.11-0'
_computing_data_reduction        'Bruker SAINT'
_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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      305.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       '\w and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       square
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.972
_exptl_transmission_factor_min   0.880
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0529P)^2^+0.2367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3763
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03003a2.cif
_cod_data_source_block           nn4meo_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060034--7060036.cif.
;
_cod_database_code               7060034
_shelx_shelxl_version_number     2018/3
_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, All O(H) groups
2. Restrained distances
 N1-C23 \\sim N1-C23A
 with sigma of 0.02
 N1-C24 \\sim N1-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
3. Others
 Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C23A(H23C,H23D)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C17(H17), C18(H18), C8(H8), C10(H10), C7(H7), C4(H4),
 C2(H2A)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C1(H1A,H1B,H1C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              82344
_olex2_submission_special_instructions 'No special instructions were received'