Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls the Hole Delocalization in Donor-Bridge-Donor Wires.
Wang, Denan; Talipov, Marat R.; Ivanov, Maxim V.; Rathore, Rajendra; Journal of the American Chemical Society 138 (2016) 16337–16344; doi:10.1021/jacs.6b09209

data_4131095
_publ_section_title
;
 Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls
 the Hole Delocalization in Donor-Bridge-Donor Wires.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16337
_journal_page_last               16344
_journal_paper_doi               10.1021/jacs.6b09209
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'Cl6 Sb, C24 H36 N2'
_chemical_formula_sum            'C24 H36 Cl6 N2 Sb'
_chemical_formula_weight         687.00
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-02-12
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
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_cell_formula_units_Z            2
_cell_length_a                   9.1227(6)
_cell_length_b                   12.7639(8)
_cell_length_c                   12.5204(9)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9250
_cell_measurement_theta_min      5.8080
_cell_volume                     1455.53(17)
_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
;
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)
;
_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 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega -124.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000 -120.0000 45

  2 omega -124.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000 -150.0000 45

  3 omega  -71.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   57.0000  120.0000 104

  4 omega -124.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000   30.0000 45

  5 omega -124.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000   90.0000 45

  6 omega   30.00   90.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   60.0000 60

  7 omega   30.00   90.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -60.0000 60

  8 omega   78.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  -30.0000 100

  9 omega   34.00   98.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000   60.0000 64

 10 omega   94.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  150.0000 84

 11 omega   30.00   90.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  150.0000 60

 12 omega   30.00   90.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000 -180.0000 60

 13 omega   30.00  142.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000 -120.0000 112

 14 omega -115.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000 -150.0000 103

 15 omega -115.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000  -30.0000 103

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

 17 omega   23.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000  -60.0000 76

 18 omega   78.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000 -150.0000 100

 19 omega   33.00  122.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000 -150.0000 89

 20 omega   78.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  120.0000 100

 21 omega   81.00  128.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000  -90.0000 47

 22 omega   81.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000   30.0000 97
;
_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      -0.1498805000
_diffrn_orient_matrix_UB_12      -0.0561322000
_diffrn_orient_matrix_UB_13      -0.0091314000
_diffrn_orient_matrix_UB_21      0.0210404000
_diffrn_orient_matrix_UB_22      -0.0229369000
_diffrn_orient_matrix_UB_23      -0.1189288000
_diffrn_orient_matrix_UB_31      0.0756243000
_diffrn_orient_matrix_UB_32      -0.1043751000
_diffrn_orient_matrix_UB_33      0.0308337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14114
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.26
_diffrn_reflns_theta_min         4.95
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.706
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.1285
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.0208
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+2.3440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                2403
_reflns_number_total             2930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b09209_si_001.cif
_cod_data_source_block           raj26k4
_cod_database_code               4131095
_chemical_oxdiff_formula         'C24 H36 N2 Sb Cl6'
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_olex2_date_sample_data_collection 2016-02-11
_olex2_date_sample_submission    2016-02-11
_olex2_submission_special_instructions 'No special instructions were received'