Tuning the polarity and surface activity of hydroxythiazoles - extending the applicability of highly fluorescent self-assembling chromophores to supra-molecular photonic structures
S. H. Habenicht; S. Schramm; S. Fischer; T. Sachse; F. Herrmann-Westendorf; A. Bellmann; B. Dietzek; M. Presselt; D. Weiss; R. Beckert; H. Gorls; Journal of Materials Chemistry C 4 (2016) 958–971; doi:10.1039/C5TC03632A

data_7234555
_publ_section_title
;
 Tuning the polarity and surface activity of hydroxythiazoles - extending
 the applicability of highly fluorescent self-assembling chromophores to
 supra-molecular photonic structures
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              958
_journal_page_last               971
_journal_paper_doi               10.1039/C5TC03632A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C20 H22 N4 O5 S2'
_chemical_formula_sum            'C20 H22 N4 O5 S2'
_chemical_formula_weight         462.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.065(1)
_cell_angle_beta                 89.022(1)
_cell_angle_gamma                75.506(1)
_cell_formula_units_Z            2
_cell_length_a                   7.0339(1)
_cell_length_b                   12.5011(3)
_cell_length_c                   12.5338(3)
_cell_measurement_temperature    133(2)
_cell_volume                     1034.54(4)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6495
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.6877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                4448
_reflns_number_total             4710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-958.cif
_cod_data_source_block           FO5778
_cod_database_code               7234555