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_7060036
_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         'C23 H21 N3 O3 S'
_chemical_formula_sum            'C23 H21 N3 O3 S'
_chemical_formula_weight         419.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                75.707(4)
_cell_angle_beta                 89.516(4)
_cell_angle_gamma                72.029(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4790(7)
_cell_length_b                   10.8451(8)
_cell_length_c                   12.1470(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1026.82(14)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      303.8
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       '\w and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47651
_diffrn_reflns_theta_full        28.3749
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_orange
_exptl_crystal_density_diffrn    1.3567
_exptl_crystal_description       rod
_exptl_crystal_F_000             440.4416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.825
_refine_diff_density_max         0.3920
_refine_diff_density_min         -0.3231
_refine_diff_density_rms         0.0763
_refine_ls_d_res_high            0.7478
_refine_ls_d_res_low             8.7949
_refine_ls_goodness_of_fit_ref   1.0181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0181
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.1070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3331
_reflns_number_total             5146
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj03003a2.cif
_cod_data_source_block           NNsal_01m_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               7060036
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C6(H6), C7(H7), C17(H17), C15(H15), C19(H19), C22(H22),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C4(H4a,H4b,H4c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'