Unprecedented rearrangement of diketopyrrolopyrroles leads to structurally unique chromophores
Vakuliuk, Olena; Shota, Ooi; Deperasińska, Irena; Staszewska-Krajewska, Olga; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Danylyuk, Oksana; Gryko, Daniel; Chem. Commun.  (2017) –; doi:10.1039/C7CC07310K

data_7120757
_publ_section_title
;
 Unprecedented rearrangement of diketopyrrolopyrroles leads to
 structurally unique chromophores
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07310K
_journal_year                    2017
_chemical_formula_sum            'C33 H28 N4 O5 S4'
_chemical_formula_weight         688.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-09-13 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                66.192(15)
_cell_angle_beta                 67.724(15)
_cell_angle_gamma                70.354(15)
_cell_formula_units_Z            2
_cell_length_a                   11.015(4)
_cell_length_b                   12.958(3)
_cell_length_c                   13.124(4)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.75
_cell_measurement_theta_min      3.82
_cell_volume                     1548.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34388
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.058
_diffrn_reflns_theta_min         6.221
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple-brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       prisms
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2896
_reflns_number_total             5072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07310k2.cif
_cod_data_source_block           OV567A_1ma
_cod_database_code               7120757
_shelx_estimated_absorpt_t_min   0.498
_shelx_estimated_absorpt_t_max   0.678
_shelxl_version_number           2013-3
_shelx_res_checksum              58348