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_7237339
_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         'C30 H32 N2 O2 S4'
_chemical_formula_sum            'C30 H32 N2 O2 S4'
_chemical_formula_weight         580.81
_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
_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                106.954(5)
_cell_angle_beta                 94.112(4)
_cell_angle_gamma                97.995(5)
_cell_formula_units_Z            1
_cell_length_a                   4.8832(3)
_cell_length_b                   10.2613(6)
_cell_length_c                   14.1880(9)
_cell_measurement_reflns_used    1798
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      4.57
_cell_volume                     668.68(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8272
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.896
_diffrn_reflns_theta_min         3.279
_diffrn_source                   'Cu-ImuS microfocus tube'
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       plate
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1616
_reflns_number_total             2326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02022a2.cif
_cod_data_source_block           cgng160906
_cod_database_code               7237339
_shelx_estimated_absorpt_t_min   0.485
_shelx_estimated_absorpt_t_max   0.816
_shelxl_version_number           2013-4
_shelx_res_checksum              97738
_shelx_hkl_checksum              9739