Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires
Ivanov, Maxim V.; Thakur, Khushabu; Boddeda, Anitha; Wang, Denan; Rathore, Rajendra; The Journal of Physical Chemistry C 121 (2017) 9202–; doi:10.1021/acs.jpcc.7b02264

data_1545776
_publ_section_title
;
 Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic
 Coupling in Isomeric Polypyrene Wires
;
_journal_issue                   17
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              9202
_journal_paper_doi               10.1021/acs.jpcc.7b02264
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C64 H82'
_chemical_formula_sum            'C64 H82'
_chemical_formula_weight         851.30
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
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_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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Olex2 1.2
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
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_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_details
;
  1 omega -124.00  -79.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000  150.0000 45

  2 omega -123.00    5.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -19.0000  150.0000 128

  3 omega   23.00   99.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000 -120.0000 76

  4 omega    1.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3987  -99.0000    0.0000 82

  5 omega   34.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000  -30.0000 64

  6 omega   34.00  139.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -61.0000   30.0000 105

  7 omega   30.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -180.0000 60

  8 omega   30.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -120.0000 60

  9 omega   30.00  142.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000 -180.0000 112

 10 omega   25.00  170.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -15.0000   30.0000 145

 11 omega -120.00   -8.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000    0.0000 112

 12 omega -115.00  -12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000   90.0000 103

 13 omega    8.00  120.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3987   77.0000  -90.0000 112

 14 omega   81.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000   60.0000 97

 15 omega   78.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  120.0000 100

 16 omega   33.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000   30.0000 89

 17 omega   47.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000  -30.0000 131

 18 omega   78.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -150.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0769875000
_diffrn_orient_matrix_UB_12      -0.0846421000
_diffrn_orient_matrix_UB_13      0.0073710000
_diffrn_orient_matrix_UB_21      0.0246500000
_diffrn_orient_matrix_UB_22      -0.1339852000
_diffrn_orient_matrix_UB_23      -0.0220704000
_diffrn_orient_matrix_UB_31      0.0524841000
_diffrn_orient_matrix_UB_32      -0.0613424000
_diffrn_orient_matrix_UB_33      0.0382363000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23202
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_diffrn_reflns_theta_max         74.19
_diffrn_reflns_theta_min         5.04
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.456
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.264
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_refine_ls_number_parameters     291
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+1.1288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp7b02264_si_004.cif
_cod_data_source_block           raj27p
_cod_depositor_comments          'Adding full bibliography for 1545776.cif.'
_cod_original_cell_volume        5098.3(3)
_cod_database_code               1545776
_chemical_oxdiff_formula         'C64 H82'
_reflns_odcompleteness_completeness 99.96
_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:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_olex2_date_sample_data_collection 2016-09-29
_olex2_date_sample_submission    2016-09-28
_olex2_submission_special_instructions 'No special instructions were received'