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_4003860
_publ_section_title
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 Polymorphism and Optoelectronic Properties in Crystalline Supramolecular
 Polymers
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_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 O S3'
_chemical_formula_sum            'C26 H30 N2 O S3'
_chemical_formula_weight         482.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-30
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2018-10-30 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.504(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5558(4)
_cell_length_b                   15.5895(15)
_cell_length_c                   34.870(3)
_cell_measurement_reflns_used    1400
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      48.002
_cell_measurement_theta_min      2.539
_cell_volume                     2471.9(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.49
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            7670
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        50.415
_diffrn_reflns_theta_max         50.415
_diffrn_reflns_theta_min         3.807
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0877 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.7961.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0701P)^2^+1.9934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1790
_reflns_number_total             2597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04123_si_002.cif
_cod_data_source_block           ng18thioester
_cod_database_code               4003860
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.697
_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. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C22, C23, C25, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H17C)=Sof(H17D)=Sof(C24)=Sof(H18C)=Sof(H18D)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(C23)=Sof(H18A)=Sof(H18B)=Sof(H19A)=Sof(H19B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H15A,H15B), C21(H16A,H16B), C22(H17A,H17B), C22(H17C,H17D), C23(H18A,
 H18B), C24(H18C,H18D), C25(H19A,H19B), C25(H19C,H19D), C15(H22A,H22B),
 C16(H23A,H23B), C17(H24A,H24B), C18(H25A,H25B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C14(H12), C13(H14)
5.c Idealised Me refined as rotating group:
 C27(H21A,H21B,H21C), C19(H26A,H26B,H26C)
;
_shelx_res_checksum              34483
_shelx_hkl_checksum              47841
_olex2_submission_special_instructions 'No special instructions were received'