Thiazolothiazole Fluorophores Exhibiting Strong Fluorescence and Viologen-Like Reversible Electrochromism.
Woodward, Alexis N.; Kolesar, Justin M.; Hall, Sara R.; Saleh, Nemah-Allah; Jones, Daniel S.; Walter, Michael G.; Journal of the American Chemical Society 139 (2017) 8467–8473; doi:10.1021/jacs.7b01005

data_4131233
_publ_section_title
;
 Thiazolothiazole Fluorophores Exhibiting Strong Fluorescence and
 Viologen-Like Reversible Electrochromism.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8467
_journal_page_last               8473
_journal_paper_doi               10.1021/jacs.7b01005
_journal_volume                  139
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H22 N4 S2, 2(Br), 2.664 (O)'
_chemical_formula_sum            'C28 H22 Br2 N4 O2.66 S2'
_chemical_formula_weight         681.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-19T11:43:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.725(5)
_cell_angle_beta                 98.214(4)
_cell_angle_gamma                98.250(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5646(3)
_cell_length_b                   12.0747(7)
_cell_length_c                   16.7895(8)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      4.082
_cell_measurement_wavelength     0.71073
_cell_volume                     1425.78(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844737
_diffrn_orient_matrix_UB_12      0.0347996
_diffrn_orient_matrix_UB_13      0.0245968
_diffrn_orient_matrix_UB_21      -0.0385541
_diffrn_orient_matrix_UB_22      0.0513222
_diffrn_orient_matrix_UB_23      0.0064206
_diffrn_orient_matrix_UB_31      -0.0265875
_diffrn_orient_matrix_UB_32      -0.0080987
_diffrn_orient_matrix_UB_33      0.0370952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10310
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.50963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             682.6
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.89
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+2.8075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                4669
_reflns_number_total             5967
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja7b01005_si_002.cif
_cod_data_source_block           ns_mw_ttz_mo1_x1111
_cod_database_code               4131233