Correlation of Solid-State Order to Optoelectronic Behavior in Heterocyclic Oligomers
Karunathilaka, Dilan; Rajapakse, R. M. G.; Steen, April; Sexton, Thomas More; Sparks, Nicholas; Mosely, Jacquelyn; Rheingold, Arnold L.; Hammer, Nathan I.; Tschumper, Gregory S.; Watkins, Davita; CrystEngComm  (2022) –; doi:10.1039/D2CE00560C

data_7245011
_publ_section_title
;
 Correlation of Solid-State Order to Optoelectronic Behavior in
 Heterocyclic Oligomers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00560C
_journal_year                    2022
_chemical_formula_moiety         'C34 H40 N2 S4'
_chemical_formula_sum            'C34 H40 N2 S4'
_chemical_formula_weight         604.92
_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
_audit_creation_date             2021-02-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                80.692(8)
_cell_angle_beta                 84.686(7)
_cell_angle_gamma                71.676(7)
_cell_formula_units_Z            1
_cell_length_a                   5.765(3)
_cell_length_b                   7.688(4)
_cell_length_c                   18.142(9)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.82
_cell_volume                     752.5(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6216
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.518
_diffrn_reflns_theta_min         1.139
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.603
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1130
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3653
_refine_ls_wR_factor_ref         0.3859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2595
_reflns_number_total             3083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00560c2.cif
_cod_data_source_block           dwat72r_0m_a
_cod_original_cell_volume        752.4(7)
_cod_database_code               7245011
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.907
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.908(3)
 0.092(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C12(H12A,H12B), C15(H15A,H15B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C10(H10), C9(H9)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              95342
_shelx_hkl_checksum              49013
_olex2_submission_special_instructions 'No special instructions were received'