Tuning crystallochromism in diketopyrrolopyrrole-co-thieno[3,2-b]thiophene derivatives by the architecture of their alkyl side chains
Genevaz, Nicolas; Chávez, Patricia; Untilova, Viktoriia; Boeglin, Alex; Bailly, Corinne; Karmazin, Lydia; Biniek, Laure; Journal of Materials Chemistry C 6 (2018) 9140–; doi:10.1039/C8TC02022A

data_7237340
_publ_section_title
;
 Tuning crystallochromism in
 diketopyrrolopyrrole-co-thieno[3,2-b]thiophene derivatives by the
 architecture of their alkyl side chains
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9140
_journal_paper_doi               10.1039/C8TC02022A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C34 H40 N2 O2 S4'
_chemical_formula_sum            'C34 H40 N2 O2 S4'
_chemical_formula_weight         636.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-26 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                73.211(7)
_cell_angle_beta                 84.940(7)
_cell_angle_gamma                89.137(7)
_cell_formula_units_Z            1
_cell_length_a                   5.7223(16)
_cell_length_b                   10.466(3)
_cell_length_c                   15.047(4)
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.84
_cell_volume                     859.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17572
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.975
_diffrn_reflns_theta_min         1.419
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       plate
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2114
_refine_ls_R_factor_gt           0.1287
_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^)+(0.1778P)^2^+2.9419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3072
_refine_ls_wR_factor_ref         0.3540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2153
_reflns_number_total             4006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02022a2.cif
_cod_data_source_block           cphpc150513
_cod_original_cell_volume        859.4(4)
_cod_database_code               7237340
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2013-4
_shelx_res_checksum              15841
_shelx_hkl_checksum              22649