Charge Transport in Sequence-Defined Conjugated Oligomers.
Yu, Hao; Li, Songsong; Schwieter, Kenneth E.; Liu, Yun; Sun, Boran; Moore, Jeffrey S.; Schroeder, Charles M.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00043

data_4134259
_publ_contact_author
; 
Danielle L. Gray 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Charge Transport in Sequence-Defined Conjugated Oligomers.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00043
_journal_year                    2020
_chemical_formula_moiety
; 
C25.74 H19.74 N3 O3 S1.82, 0.18(C7 H7 S) 
;
_chemical_formula_sum            'C27 H21 N3 O3 S2'
_chemical_formula_weight         499.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
; 
? 
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9882(3)
_cell_length_b                   16.7181(4)
_cell_length_c                   14.9023(4)
_cell_measurement_reflns_used    41670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.44
_cell_volume                     2373.26(11)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2014)'
_computing_data_collection       'APEX3 V2016.9-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2014/2, (Bruker, 2014) SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2016-6 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2014-5 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  dd40ssa
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.152
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_id                dd40ssa
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.588
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0492(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     1863
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0096P)^2^+5.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4943
_reflns_number_total             5250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00043_si_002.cif
_cod_data_source_block           dd40ssa_final
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134259
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              5511
_shelx_hkl_checksum              32883