Multistimuli-Responsive Enaminitrile Molecular Switches Displaying H<sup>+</sup>-Induced Aggregate Emission, Metal Ion-Induced Turn-On Fluorescence, and Organogelation Properties.
Ren, Yansong; Xie, Sheng; Svensson Grape, Erik; Inge, A. Ken; Ramström, Olof; Journal of the American Chemical Society 140 (2018) 13640–13643; doi:10.1021/jacs.8b09843

data_4133386
_publ_section_title
;
 Multistimuli-Responsive Enaminitrile Molecular Switches Displaying
 H<sup>+</sup>-Induced Aggregate Emission, Metal Ion-Induced Turn-On
 Fluorescence, and Organogelation Properties.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13640
_journal_page_last               13643
_journal_paper_doi               10.1021/jacs.8b09843
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-09-05 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                79.1900(10)
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_cell_angle_gamma                86.3650(10)
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_cell_length_b                   9.2612(3)
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_cell_measurement_reflns_used    7439
_cell_measurement_temperature    295(2)
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25727
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G\~A?ttingen, Germany.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       stubby
_exptl_crystal_F_000             248
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.1370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             3823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09843_si_002.cif
_cod_data_source_block           CN1
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4133386
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              71144
_shelx_hkl_checksum              48309