Preparing Semiconducting Nanoribbons with Tunable Length and Width via Crystallization-Driven Self-Assembly of a Simple Conjugated Homopolymer.
Choi, Inho; Yang, Sanghee; Choi, Tae-Lim; Journal of the American Chemical Society 140 (2018) 17218–17225; doi:10.1021/jacs.8b10406

data_4133501
_publ_section_title
;
 Preparing Semiconducting Nanoribbons with Tunable Length and Width via
 Crystallization-Driven Self-Assembly of a Simple Conjugated Homopolymer.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17218
_journal_page_last               17225
_journal_paper_doi               10.1021/jacs.8b10406
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C43 H46'
_chemical_formula_sum            'C43 H46'
_chemical_formula_weight         562.80
_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             2017-08-25
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_cell_angle_alpha                67.708(4)
_cell_angle_beta                 74.052(3)
_cell_angle_gamma                86.150(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8240(3)
_cell_length_b                   13.4501(5)
_cell_length_c                   15.5579(6)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      73.5160
_cell_measurement_theta_min      3.5210
_cell_volume                     1641.28(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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_environment      N~2~
_diffrn_ambient_temperature      99.8(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -68.00  31.00   1.00    1.88    --  -41.82  57.00 120.00   99
  2  \w    -65.00  32.00   1.00    1.88    --  -41.82  38.00 -90.00   97
  3  \w   -108.00 -21.00   1.00    1.88    --  -41.82 -57.00 -30.00   87
  4  \w     49.00  95.00   1.00    1.88    --   41.82-125.00 -60.00   46
  5  \w     37.00 117.00   1.00    7.52    --  105.87 -77.00  30.00   80
  6  \w     74.00 125.00   1.00    7.52    --  105.87  77.00  90.00   51
  7  \w    130.00 168.00   1.00    7.52    --  105.87  61.00  30.00   38
  8  \w     84.00 110.00   1.00    7.52    --  105.87  45.00 150.00   26
  9  \w     33.00 138.00   1.00    7.52    --  105.87 -77.00-120.00  105
 10  \w    130.00 162.00   1.00    7.52    --  105.87  45.00 150.00   32
 11  \w     97.00 126.00   1.00    7.52    --  105.87 125.00-150.00   29
 12  \w     42.00  68.00   1.00    7.52    --  105.87-125.00  30.00   26
 13  \w     94.00 154.00   1.00    7.52    --  105.87 125.00 -30.00   60
 14  \w    143.00 168.00   1.00    7.52    --  105.87  77.00  90.00   25
 15  \w     94.00 119.00   1.00    7.52    --  105.87-125.00 150.00   25
 16  \w     89.00 121.00   1.00    7.52    --  105.87-125.00  30.00   32
 17  \w     46.00 106.00   1.00    7.52    --  105.87 -94.00-180.00   60
 18  \w    110.00 136.00   1.00    7.52    --  105.87  45.00  60.00   26
 19  \w    147.00 176.00   1.00    7.52    --  105.87  45.00  60.00   29
 20  \w     77.00 126.00   1.00    7.52    --  105.87  61.00  30.00   49
 21  \w     77.00 178.00   1.00    7.52    --  105.87  61.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0843324000
_diffrn_orient_matrix_UB_12      -0.1066550000
_diffrn_orient_matrix_UB_13      0.0209368000
_diffrn_orient_matrix_UB_21      0.1329629000
_diffrn_orient_matrix_UB_22      -0.0197043000
_diffrn_orient_matrix_UB_23      -0.0790960000
_diffrn_orient_matrix_UB_31      0.0907547000
_diffrn_orient_matrix_UB_32      -0.0598957000
_diffrn_orient_matrix_UB_33      0.0752311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0578P)^2^+1.0796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5264
_reflns_number_total             5870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10406_si_002.cif
_cod_data_source_block           exp_899
_cod_original_cell_volume        1641.29(12)
_cod_database_code               4133501
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C43 H46 '
_diffrn_oxdiff_ac3_digest_frames
;
01d9b1bc388f69ddcb4e2dba8c64c08784011710c5f
;
_diffrn_oxdiff_ac3_digest_hkl
;
017d4353b0a2a9fa359860377393d607a73b97
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C14(H14A,H14B), C15(H15A,H15B), C32(H32A,H32B),
 C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27),
 C29(H29), C30(H30), C35(H35), C36(H36), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
2.d :
 C4(H4), C7(H7)
;
_shelx_res_checksum              1829
_shelx_hkl_checksum              87628
_olex2_date_sample_data_collection 2017-08-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.801