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_7060213
_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         'C18 H12 S2'
_chemical_formula_sum            'C18 H12 S2'
_chemical_formula_weight         292.40
_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     dual
_audit_creation_date             2019-01-02
_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                 104.253(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9084(2)
_cell_length_b                   10.59026(18)
_cell_length_c                   12.3593(3)
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2390
_cell_measurement_theta_min      4.1730
_cell_volume                     1383.83(5)
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -14.00  61.00   0.50    0.50    --    0.00  19.00  90.00  150
  2  \w    -84.00 -34.00   0.50    0.52    --    5.00 -72.00 -60.00  100
  3  \w    -17.00  18.00   0.50    0.52    --    5.00 -72.00 -60.00   70
  4  \w   -113.00 -14.00   0.50    0.52    --  -98.80  19.00 -90.00  198
  5  \w   -167.00 -89.00   0.50    0.52    --  -98.80 -57.00   0.00  156
  6  \w    -98.00 -21.00   0.50    0.52    --  -98.80  72.00 -60.00  154
  7  \w   -112.00 -15.00   0.50    0.52    --  -98.80  72.00 120.00  194
  8  \w   -112.00 -58.00   0.50    0.52    --  -98.80  72.00  90.00  108
  9  \w    -76.00 -51.00   0.50    0.52    --  -98.80  57.00  60.00   50
 10  \w   -173.00-125.00   0.50    0.52    --  -98.80 -19.00 -90.00   96
 11  \w   -180.00-154.00   0.50    0.52    --  -98.80 -57.00-150.00   52
 12  \w   -111.00 -24.00   0.50    0.52    --  -98.80  19.00 150.00  174
 13  \w     56.00  82.00   0.50    0.50    --    0.00  72.00-150.00   52
 14  \w    -13.00  33.00   0.50    0.50    --    0.00  72.00-150.00   92
 15  \w     -7.00  21.00   0.50    0.52    --    5.00  57.00 150.00   56
 16  \w     42.00  92.00   0.50    0.52    --    5.00  57.00 150.00  100
 17  \w   -107.00 -82.00   0.50    0.52    --  -98.80  72.00 -90.00   50
 18  \w    -71.00 -46.00   0.50    0.52    --  -98.80  72.00 -90.00   50
 19  \w   -112.00 -58.00   0.50    0.52    --  -98.80  72.00   0.00  108
 20  \w    -88.00 -62.00   0.50    0.52    --  -98.80  72.00  30.00   52
 21  \w   -103.00 -27.00   0.50    0.52    --  -98.80  57.00-120.00  152
 22  \w    -99.00 -48.00   0.50    0.52    --  -98.80  72.00 150.00  102
 23  \w   -161.00-132.00   0.50    0.52    --  -98.80 -19.00 150.00   58
 24  \w   -183.00-133.00   0.50    0.52    --  -98.80 -19.00-150.00  100
 25  \w   -120.00 -88.00   0.50    0.52    --  -98.80 -19.00-150.00   64
 26  \w   -126.00 -86.00   0.50    0.52    --  -98.80 -19.00 -90.00   80
 27  \w    -89.00 -29.00   0.50    0.52    --  -98.80  38.00   0.00  120
 28  \w    -97.00 -54.00   0.50    0.52    --  -98.80  72.00-120.00   86
 29  \w   -113.00 -83.00   0.50    0.52    --  -98.80  72.00  60.00   60
 30  \w    -70.00 -29.00   0.50    0.52    --  -98.80  72.00  60.00   82
 31  \w   -111.00 -73.00   0.50    0.52    --  -98.80  72.00-150.00   76
;
_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      -0.0641011000
_diffrn_orient_matrix_UB_12      -0.0780476000
_diffrn_orient_matrix_UB_13      0.0757814000
_diffrn_orient_matrix_UB_21      0.1028278000
_diffrn_orient_matrix_UB_22      -0.1021430000
_diffrn_orient_matrix_UB_23      0.0108049000
_diffrn_orient_matrix_UB_31      0.0809010000
_diffrn_orient_matrix_UB_32      0.0680524000
_diffrn_orient_matrix_UB_33      0.1033901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9795
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         4.850
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76662
_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_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0441P)^2^+0.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2233
_reflns_number_total             2459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05800a3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7060210--7060213.cif.'
_cod_original_cell_volume        1383.84(5)
_cod_database_code               7060213
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
;
_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 3.809
_oxdiff_exptl_absorpt_empirical_full_min 0.714