S-Pechmann dye: a thiolactone-containing organic dye with a pronounced electron-accepting character and its solid-state photophysical properties
Aiko Fukazawa; Makoto Adachi; Ken Nakakura; Shohei Saito; Shigehiro Yamaguchi; Chem.Commun. 49 (2013) 7117–; doi:10.1039/c3cc41007b

data_7109572
_publ_section_title
;
 S-Pechmann dye: a thiolactone-containing organic dye with a pronounced
 electron-accepting character and its solid-state photophysical properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              7117
_journal_paper_doi               10.1039/c3cc41007b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C28 H36 O2 S4 Si2'
_chemical_formula_weight         588.99
_chemical_name_systematic
;
5,5'-Di(5''-tert-butyldimethylsilyl-2''-thienyl)-
3,3'-bi[thiophen-3(2H)-ylidene]-2,2'-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                82.70(4)
_cell_angle_beta                 84.68(4)
_cell_angle_gamma                78.40(4)
_cell_formula_units_Z            1
_cell_length_a                   6.472(6)
_cell_length_b                   7.017(6)
_cell_length_c                   16.835(16)
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.4449
_cell_volume                     741.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_sigmaI/netI    0.1871
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Provate communication'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1956
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                1256
_reflns_number_total             2544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41007b.txt
_cod_data_source_block           mak1027
_cod_original_cell_volume        741.0(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109572