Multichannel transport in conjugated polymers based on through-space conjugated naphthalene
Li, Meijing; Zhang, Xinxin; Zhen, Shijie; Xu, Jingkun; New Journal of Chemistry 45 (2021) 1795–1799; doi:10.1039/D0NJ05800A

data_7060211
_publ_section_title
;
 Multichannel transport in conjugated polymers based on through-space
 conjugated naphthalene
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1795
_journal_page_last               1799
_journal_paper_doi               10.1039/D0NJ05800A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C22 H16 O4 S2'
_chemical_formula_sum            'C22 H16 O4 S2'
_chemical_formula_weight         408.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-09 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.19110(10)
_cell_length_b                   15.51400(10)
_cell_length_c                   14.1816(2)
_cell_measurement_reflns_used    32875
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.5570
_cell_measurement_theta_min      5.7290
_cell_volume                     1802.15(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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     45.00  71.00   0.50    0.86    --    5.00  72.00  60.00   52
  2  \w     60.00  86.00   0.50    0.86    --    5.00  38.00-150.00   52
  3  \w    -10.00  18.00   0.50    0.86    --    5.00 -38.00   0.00   56
  4  \w     -4.00  29.00   0.50    0.86    --    5.00  48.00  54.76   66
  5  \w    -45.00  18.00   0.50    0.86    --    5.00 -38.00 -90.00  126
  6  \w     -8.00  18.00   0.50    0.86    --    5.00 -33.00 101.16   52
  7  \w     28.00  54.00   0.50    0.86    --    5.00  72.00  30.00   52
  8  \w    -83.00 -52.00   0.50    0.86    --    5.00 -38.00   0.00   62
  9  \w     28.00  54.00   0.50    0.86    --    5.00  19.00  60.00   52
 10  \w    -33.00  18.00   0.50    0.86    --    5.00 -38.00-150.00  102
 11  \w     22.00  48.00   0.50    0.86    --    5.00  38.00-150.00   52
 12  \w     38.00  65.00   0.50    0.86    --    5.00  48.00  54.76   54
 13  \w    -81.00 -56.00   0.50    0.86    --    5.00 -57.00-150.00   50
 14  \w     62.00  94.00   0.50    0.86    --    5.00  38.00-120.00   64
 15  \w     -9.00  50.00   0.50    0.86    --    5.00  38.00-120.00  118
 16  \w     -2.00  26.00   0.50    0.86    --    5.00  72.00  90.00   56
 17  \w     -5.00  21.00   0.50    0.86    --    5.00  57.00  60.00   52
 18  \w    -20.00  16.00   0.50    0.86    --    5.00 -38.00 -30.00   72
 19  \w     -8.00  23.00   0.50    0.86    --    5.00  72.00  30.00   62
 20  \w     69.00  94.00   0.50    0.86    --    5.00  19.00  60.00   50
 21  \w    -13.00  18.00   0.50    0.86    --    5.00 -28.00 139.96   62
 22  \w    -73.00 -45.00   0.50    0.86    --    5.00 -38.00-150.00   56
 23  \w     -8.00  76.00   0.50    0.86    --    5.00  47.00 140.40  168
 24  \w     -9.00  16.00   0.50    0.86    --    5.00  19.00  60.00   50
 25  \w     35.00  79.00   0.50    0.86    --    5.00  57.00 -90.00   88
 26  \w     28.00  60.00   0.50    0.86    --    5.00  72.00 -90.00   64
 27  \w    -84.00 -58.00   0.50    0.86    --    5.00 -38.00 -30.00   52
 28  \w     35.00  60.00   0.50    0.86    --    5.00  57.00  60.00   50
 29  \w     -9.00  31.00   0.50    0.86    --    5.00  57.00 -90.00   80
 30  \w   -113.00 -87.00   0.50    0.86    --  -98.80 -65.00   2.06   52
 31  \w   -112.00 -86.00   0.50    0.86    --  -98.80 -64.00 -81.53   52
 32  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -60.00 119.07   50
 33  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -64.00-155.85   52
 34  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -64.00-123.75   50
 35  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -66.00-132.95   50
 36  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -39.00  38.56   52
 37  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -63.00-108.41   52
 38  \w   -113.00 -87.00   0.50    0.86    --  -98.80 -61.00 167.49   52
 39  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -57.00  35.76   52
 40  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -61.00-170.22   52
 41  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -61.00 149.05   50
 42  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -53.00  94.39   50
 43  \w   -143.00-117.00   0.50    0.86    --  -98.80 -39.00  38.56   52
 44  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00 167.57   50
 45  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -40.00 113.05   52
 46  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -59.00 125.13   50
 47  \w   -143.00-117.00   0.50    0.86    --  -98.80 -40.00 113.05   52
 48  \w   -180.00 -85.00   0.50    0.86    --  -98.80 -40.00-123.62  190
 49  \w   -181.00-151.00   0.50    0.86    --  -98.80 -55.00 -21.54   60
 50  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -55.00 -21.54   52
 51  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00-107.91   50
 52  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -59.00  87.55   52
 53  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -45.00 -23.98   52
 54  \w   -113.00 -87.00   0.50    0.86    --  -98.80 -57.00 -30.00   52
 55  \w   -116.00 -85.00   0.50    0.86    --  -98.80 -46.00 -69.52   62
 56  \w   -112.00 -11.00   0.50    0.86    --  -98.80  72.00-120.00  202
 57  \w   -100.00  -9.00   0.50    0.86    --  -98.80  72.00 120.00  182
 58  \w   -112.00 -86.00   0.50    0.86    --  -98.80 -53.00 -30.62   52
 59  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -58.00  24.58   52
 60  \w   -179.00 -85.00   0.50    0.86    --  -98.80 -57.00  30.00  188
 61  \w   -121.00 -85.00   0.50    0.86    --  -98.80 -34.00  78.69   72
 62  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -44.00-161.31   50
 63  \w   -111.00 -86.00   0.50    0.86    --  -98.80 -58.00   5.74   50
 64  \w   -111.00 -86.00   0.50    0.86    --  -98.80 -58.00-156.47   50
 65  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -72.00 -60.00   50
 66  \w   -122.00 -85.00   0.50    0.86    --  -98.80 -38.00   0.00   74
 67  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -58.00 -71.58   50
 68  \w    -56.00 -30.00   0.50    0.86    --  -98.80  72.00  30.00   52
 69  \w   -109.00 -73.00   0.50    0.86    --  -98.80  72.00  30.00   72
 70  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00-112.88   50
 71  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00 118.35   50
 72  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -58.00 177.54   50
 73  \w   -111.00 -85.00   0.50    0.86    --  -98.80 -59.00 -36.90   52
 74  \w   -112.00  -9.00   0.50    0.86    --  -98.80  72.00 -90.00  206
 75  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00 -85.47   50
 76  \w   -111.00 -86.00   0.50    0.86    --  -98.80 -58.00-128.92   50
 77  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -61.00 -96.02   50
 78  \w   -109.00  -9.00   0.50    0.86    --  -98.80  72.00-180.00  200
 79  \w   -113.00 -87.00   0.50    0.86    --  -98.80 -51.00  62.04   52
 80  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00-180.00   50
 81  \w   -120.00 -88.00   0.50    0.86    --  -98.80 -38.00-180.00   64
 82  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -38.00 -90.00   50
 83  \w   -113.00 -16.00   0.50    0.86    --  -98.80  72.00  90.00  194
 84  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00 150.00   50
 85  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00-153.53   50
 86  \w   -112.00 -86.00   0.50    0.86    --  -98.80 -32.00 136.06   52
 87  \w   -115.00 -87.00   0.50    0.86    --  -98.80 -30.00 149.95   56
 88  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -51.00  36.69   50
 89  \w   -158.00 -85.00   0.50    0.86    --  -98.80 -35.00 -13.18  146
 90  \w   -112.00 -87.00   0.50    0.86    --  -98.80 -32.00 161.25   50
 91  \w   -136.00 -85.00   0.50    0.86    --  -98.80 -35.00 -98.89  102
 92  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -57.00 105.34   50
 93  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -49.00  65.52   50
 94  \w   -112.00 -87.00   0.50    0.86    --  -98.80 -61.00 -56.52   50
 95  \w   -171.00-139.00   0.50    0.86    --  -98.80 -56.00 118.35   64
 96  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -38.00  60.00   50
 97  \w   -142.00 -85.00   0.50    0.86    --  -98.80 -38.00  30.00  114
 98  \w    -55.00 -18.00   0.50    0.86    --  -98.80  72.00 -30.00   74
 99  \w    -99.00 -58.00   0.50    0.86    --  -98.80  72.00 -30.00   82
100  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -56.00  70.87   50
101  \w    -89.00 -55.00   0.50    0.86    --  -98.80  72.00-150.00   68
102  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -54.00  11.26   50
103  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -55.00  -4.69   50
104  \w   -111.00 -86.00   0.50    0.86    --  -98.80 -38.00-120.00   50
105  \w   -187.00-123.00   0.50    0.86    --  -98.80 -72.00-180.00  128
106  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -72.00-180.00   50
107  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -72.00 150.00   50
108  \w   -164.00 -86.00   0.50    0.86    --  -98.80 -32.00-169.05  156
109  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -34.00-149.83   50
110  \w   -118.00 -85.00   0.50    0.86    --  -98.80 -34.00 124.75   66
111  \w   -144.00 -85.00   0.50    0.86    --  -98.80 -35.00 -47.45  118
112  \w   -176.00-150.00   0.50    0.86    --  -98.80 -37.00  72.30   52
113  \w   -114.00 -89.00   0.50    0.86    --  -98.80 -37.00  72.30   50
114  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -48.00 -52.80   50
115  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -45.00 115.35   50
116  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -43.00-146.66   50
117  \w   -110.00 -16.00   0.50    0.86    --  -98.80  57.00  90.00  188
118  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -48.00 -60.36   50
119  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -63.00  61.89   50
120  \w   -110.00 -85.00   0.50    0.86    --  -98.80 -46.00  -6.07   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0895245000
_diffrn_orient_matrix_UB_12      -0.0809683000
_diffrn_orient_matrix_UB_13      0.0032280000
_diffrn_orient_matrix_UB_21      -0.0420561000
_diffrn_orient_matrix_UB_22      -0.1634835000
_diffrn_orient_matrix_UB_23      0.0274660000
_diffrn_orient_matrix_UB_31      -0.0083390000
_diffrn_orient_matrix_UB_32      -0.0452630000
_diffrn_orient_matrix_UB_33      -0.1051638000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48774
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
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    1.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0380P)^2^+0.3437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.876
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                3365
_reflns_number_total             3392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05800a3.cif
_cod_data_source_block           zsj_05
_cod_depositor_comments
'Adding full bibliography for 7060210--7060213.cif.'
_cod_database_code               7060211
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.95
_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
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00F(H00C,H00E), C00O(H00F,H00G), C00P(H00I,H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
;
_shelx_res_checksum              77945
_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 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.688