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_7060210
_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 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 94.936(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6466(3)
_cell_length_b                   7.0684(3)
_cell_length_c                   11.6275(5)
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3100
_cell_measurement_theta_min      5.1670
_cell_volume                     708.01(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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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    -46.00  13.00   0.50    0.50    --    0.00 -57.00  30.00  118
  2  \w    -83.00 -52.00   0.50    0.50    --    0.00 -57.00  30.00   62
  3  \w     -9.00  17.00   0.50    0.50    --    5.00  38.00  60.00   52
  4  \w     39.00  92.00   0.50    0.50    --    5.00  38.00  60.00  106
  5  \w   -188.00-112.00   0.50    0.50    --  -98.80 -19.00-180.00  152
  6  \w    -66.00 -27.00   0.50    0.50    --  -98.80  72.00 -30.00   78
  7  \w   -104.00 -72.00   0.50    0.50    --  -98.80  72.00 -30.00   64
  8  \w   -112.00 -33.00   0.50    0.50    --  -98.80  72.00  60.00  158
  9  \w    -76.00 -50.00   0.50    0.50    --  -98.80  72.00 150.00   52
 10  \w    -73.00 -48.00   0.50    0.50    --  -98.80  72.00 -90.00   50
 11  \w   -174.00-109.00   0.50    0.50    --  -98.80 -57.00 -60.00  130
 12  \w   -106.00 -80.00   0.50    0.50    --  -98.80  72.00 120.00   52
 13  \w    -65.00  -9.00   0.50    0.50    --  -98.80  72.00 120.00  112
 14  \w   -105.00 -57.00   0.50    0.50    --  -98.80  72.00   0.00   96
 15  \w   -187.00 -91.00   0.50    0.50    --  -98.80 -72.00  90.00  192
;
_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      0.0641716000
_diffrn_orient_matrix_UB_12      -0.2031325000
_diffrn_orient_matrix_UB_13      0.0109158000
_diffrn_orient_matrix_UB_21      0.1663850000
_diffrn_orient_matrix_UB_22      0.0769061000
_diffrn_orient_matrix_UB_23      -0.0012398000
_diffrn_orient_matrix_UB_31      0.0116882000
_diffrn_orient_matrix_UB_32      0.0174139000
_diffrn_orient_matrix_UB_33      0.1326510000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2821
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.053
_diffrn_reflns_theta_max         67.053
_diffrn_reflns_theta_min         5.134
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    3.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79769
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.2461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1098
_reflns_number_total             1226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05800a3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060210--7060213.cif.'
_cod_database_code               7060210
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.736
_reflns_odcompleteness_completeness 95.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0) \\sim Ueq, Uanis(C008) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1A) = Uanis(C1)
Uanis(S001) = Uanis(S0)
Uanis(C00B) = Uanis(C00A)
Uanis(C009) = Uanis(C2)
Uanis(C0) = Uanis(C008)
3. Others
 Sof(S0)=Sof(C1A)=Sof(H1A)=Sof(C0)=Sof(C2)=Sof(H2)=Sof(C00B)=Sof(H00B)=1-FVAR(1)
 Sof(S001)=Sof(C1)=Sof(H1)=Sof(C008)=Sof(C009)=Sof(H009)=Sof(C00A)=Sof(H00A)=
 FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C005(H005), C006(H006), C007(H007), C009(H009), C00A(H00A), C1A(H1A),
 C2(H2), C00B(H00B)
;
_shelx_res_checksum              83387
_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.723