Tuning the structural and spectroscopic properties of donor–acceptor–donor oligomers via mutual X-bonding, H-bonding, and π–π interactions
Weldeab, Asmerom O.; Steen, April; Starkenburg, Daken J.; Williams, Jon Steven Dal; Abboud, Khalil A.; Xue, Jiangeng; Hammer, Nathan I.; Castellano, Ronald K.; Watkins, Davita L.; Journal of Materials Chemistry C 6 (2018) 11992–; doi:10.1039/C8TC00074C

data_7237272
_publ_section_title
;
 Tuning the structural and spectroscopic properties of
 donor--acceptor--donor oligomers via mutual X-bonding, H-bonding, and
 \p--\p interactions
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11992
_journal_paper_doi               10.1039/C8TC00074C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C44 H36 N4 O6 S2, 2(CH Cl3)'
_chemical_formula_sum            'C46 H38 Cl6 N4 O6 S2'
_chemical_formula_weight         1019.62
_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-2014/6
_audit_update_record
;
2017-12-27 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.1718(10)
_cell_angle_beta                 78.7559(10)
_cell_angle_gamma                77.6043(9)
_cell_formula_units_Z            1
_cell_length_a                   8.2494(3)
_cell_length_b                   9.3069(4)
_cell_length_c                   15.1499(7)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.57
_cell_volume                     1114.20(8)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.370
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       needles
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3812
_reflns_number_total             5126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00074c2.cif
_cod_data_source_block           asme1
_cod_database_code               7237272
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014/6
_shelx_res_checksum              43950
_shelx_hkl_checksum              54509