Polymorphism and Optoelectronic Properties in Crystalline Supramolecular Polymers
Grabicki, Niklas; Dumele, Oliver; Sai, Hiroaki; Powers-Riggs, Natalia E.; Phelan, Brian T.; Sangji, M. Hussain; Chapman, Craig T.; Passarelli, James V.; Dannenhoffer, Adam J.; Wasielewski, Michael R.; Stupp, Samuel I.; Chemistry of Materials 33 (2021) 706–718; doi:10.1021/acs.chemmater.0c04123

data_4003859
_publ_section_title
;
 Polymorphism and Optoelectronic Properties in Crystalline Supramolecular
 Polymers
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              706
_journal_page_last               718
_journal_paper_doi               10.1021/acs.chemmater.0c04123
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C26 H30 N2 O2 S2'
_chemical_formula_sum            'C26 H30 N2 O2 S2'
_chemical_formula_weight         466.64
_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     dual
_audit_creation_date             2018-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-01 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.923(3)
_cell_angle_beta                 92.734(3)
_cell_angle_gamma                106.388(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8931(4)
_cell_length_b                   10.3264(5)
_cell_length_c                   14.3451(7)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      54.105
_cell_measurement_theta_min      3.199
_cell_volume                     1217.22(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.46
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5002
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        54.243
_diffrn_reflns_theta_max         54.243
_diffrn_reflns_theta_min         3.199
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0623 before and 0.0306 after correction. The Ratio of minimum to maximum transmission is 0.8685. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.2315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2376
_reflns_number_total             2928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04123_si_003.cif
_cod_data_source_block           022518_ng18_meester
_cod_database_code               4003859
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.572
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C23 \\sim C25A-C24 \\sim C25B-C24 \\sim C26B-C25B \\sim C26A-C25A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C25B) \\sim Ueq, Uanis(C26B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C22, C23, C24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25A)=Sof(H25B)=Sof(C26B)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C15(H15A,H15B), C17(H17A,H17B), C16(H16A,H16B), C19(H19A,
 H19B), C22(H22A,H22B), C23(H23A,H23B), C24(H24C,H24D), C24(H24A,H24B),
 C25B(H25A,H25B), C25A(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C8(H8), C14(H14), C3(H3), C2(H2)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C26B(H26A,H26B,H26C), C26A(H26D,H26E,H26F)
;
_shelx_res_checksum              17403
_shelx_hkl_checksum              17862
_olex2_submission_special_instructions 'No special instructions were received'