Visual and ratiometric fluorescent probe via an intramolecular charge transfer for detection of a nerve agent simulant in solutions and in the gas phase
Karak, Anirban; Banerjee, Shilpita; Halder, Satyajit; Mandal, Moumi; Banik, Dipanjan; Maiti, Anwesha; Jana, Kuladip; Mahapatra, Ajit Kumar; New Journal of Chemistry 47 (2023) 16756–16763; doi:10.1039/D3NJ02545D

data_7062668
_publ_section_title
;
 Visual and ratiometric fluorescent probe via an intramolecular charge
 transfer for detection of a nerve agent simulant in solutions and in the
 gas phase
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16756
_journal_page_last               16763
_journal_paper_doi               10.1039/D3NJ02545D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C26 H17 N3, 1.5(H2 O)'
_chemical_formula_sum            'C26 H20 N3 O1.5'
_chemical_formula_weight         398.45
_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_method           SHELXL-2016/6
_audit_update_record
;
2023-08-08 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.498(4)
_cell_angle_beta                 96.983(5)
_cell_angle_gamma                115.518(4)
_cell_formula_units_Z            4
_cell_length_a                   11.8392(16)
_cell_length_b                   12.4584(19)
_cell_length_c                   16.460(2)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.141
_cell_measurement_theta_min      2.316
_cell_volume                     2046.8(5)
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_molecular_graphics
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21234
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.141
_diffrn_reflns_theta_min         2.316
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             836.0
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.247
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5893
_reflns_number_total             8960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02545d2.cif
_cod_data_source_block           smskl_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062668.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H40 N6 O3'
_cod_original_formula_weight         796.90
_cod_original_formula_moiety         '2(C26 H17 N3), 3(H2 O)'
_cod_original_formula_units_Z            2
_cod_database_code               7062668
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              63511