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_4133389
_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            'C16 H17 N3 O3 S'
_chemical_formula_weight         331.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 95.806(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.451(4)
_cell_length_b                   39.24(3)
_cell_length_c                   7.731(6)
_cell_measurement_reflns_used    2465
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.17
_cell_measurement_theta_min      2.65
_cell_volume                     1645(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.2170
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13020
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.712
_diffrn_reflns_theta_min         2.648
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G\~A?ttingen, Germany.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.35(11)
_refine_ls_extinction_coef       0.041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.497
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.1365
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2978
_refine_ls_wR_factor_ref         0.3255
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                3025
_reflns_number_total             6026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09843_si_003.cif
_cod_data_source_block           CN1H
_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_original_sg_symbol_H-M      'P 21'
_cod_database_code               4133389
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              44520
_shelx_hkl_checksum              54714