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_1545926
_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         'C32 H42'
_chemical_formula_sum            'C32 H42'
_chemical_formula_weight         426.66
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-11-08
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
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_cell_measurement_reflns_used    8490
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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)
;
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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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_diffrn_measurement_details
;
  1 omega -116.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6487  -57.0000  120.0000 104

  2 omega -124.00  -79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6487  -99.0000 -180.0000 45

  3 omega  -49.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6487   37.0000  -90.0000 84

  4 omega   23.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6487 -125.0000   90.0000 76

  5 omega   24.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000    0.0000 85

  6 omega   94.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000    0.0000 84

  7 omega   24.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000 -150.0000 85

  8 omega   30.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000    0.0000 60

  9 omega   34.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000 -150.0000 64

 10 omega   78.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  150.0000 100

 11 omega   30.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  120.0000 60

 12 omega   30.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -120.0000 60

 13 omega  -96.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6487  125.0000   90.0000 94

 14 omega -116.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6487  -57.0000 -120.0000 104

 15 omega -120.00   -8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6487  -77.0000    0.0000 112

 16 omega   81.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000 -150.0000 97

 17 omega   47.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000   60.0000 131

 18 omega   24.00   89.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  120.0000 65

 19 omega   78.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  -90.0000 100
;
_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      0.1394835000
_diffrn_orient_matrix_UB_12      -0.0014410000
_diffrn_orient_matrix_UB_13      -0.1094563000
_diffrn_orient_matrix_UB_21      0.0100637000
_diffrn_orient_matrix_UB_22      -0.0445151000
_diffrn_orient_matrix_UB_23      0.0164008000
_diffrn_orient_matrix_UB_31      -0.1421215000
_diffrn_orient_matrix_UB_32      -0.0045665000
_diffrn_orient_matrix_UB_33      -0.1249957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23509
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_min         4.96
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.472
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_exptl_absorpt_correction_T_min  0.807
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_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)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.7503
_exptl_crystal_size_mid          0.1022
_exptl_crystal_size_min          0.0544
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00044(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.5631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1201
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_cod_data_source_file            jp7b02264_si_003.cif
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_chemical_oxdiff_formula         'C32 H42'
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_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:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_olex2_date_sample_data_collection 2016-10-30
_olex2_date_sample_submission    2016-09-21
_olex2_submission_special_instructions 'No special instructions were received'