#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/02/7060213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060213
loop_
_publ_author_name
'Li, Meijing'
'Zhang, Xinxin'
'Zhen, Shijie'
'Xu, Jingkun'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  61.00   0.50    0.50    --    0.00  19.00  90.00  150
  2  ω    -84.00 -34.00   0.50    0.52    --    5.00 -72.00 -60.00  100
  3  ω    -17.00  18.00   0.50    0.52    --    5.00 -72.00 -60.00   70
  4  ω   -113.00 -14.00   0.50    0.52    --  -98.80  19.00 -90.00  198
  5  ω   -167.00 -89.00   0.50    0.52    --  -98.80 -57.00   0.00  156
  6  ω    -98.00 -21.00   0.50    0.52    --  -98.80  72.00 -60.00  154
  7  ω   -112.00 -15.00   0.50    0.52    --  -98.80  72.00 120.00  194
  8  ω   -112.00 -58.00   0.50    0.52    --  -98.80  72.00  90.00  108
  9  ω    -76.00 -51.00   0.50    0.52    --  -98.80  57.00  60.00   50
 10  ω   -173.00-125.00   0.50    0.52    --  -98.80 -19.00 -90.00   96
 11  ω   -180.00-154.00   0.50    0.52    --  -98.80 -57.00-150.00   52
 12  ω   -111.00 -24.00   0.50    0.52    --  -98.80  19.00 150.00  174
 13  ω     56.00  82.00   0.50    0.50    --    0.00  72.00-150.00   52
 14  ω    -13.00  33.00   0.50    0.50    --    0.00  72.00-150.00   92
 15  ω     -7.00  21.00   0.50    0.52    --    5.00  57.00 150.00   56
 16  ω     42.00  92.00   0.50    0.52    --    5.00  57.00 150.00  100
 17  ω   -107.00 -82.00   0.50    0.52    --  -98.80  72.00 -90.00   50
 18  ω    -71.00 -46.00   0.50    0.52    --  -98.80  72.00 -90.00   50
 19  ω   -112.00 -58.00   0.50    0.52    --  -98.80  72.00   0.00  108
 20  ω    -88.00 -62.00   0.50    0.52    --  -98.80  72.00  30.00   52
 21  ω   -103.00 -27.00   0.50    0.52    --  -98.80  57.00-120.00  152
 22  ω    -99.00 -48.00   0.50    0.52    --  -98.80  72.00 150.00  102
 23  ω   -161.00-132.00   0.50    0.52    --  -98.80 -19.00 150.00   58
 24  ω   -183.00-133.00   0.50    0.52    --  -98.80 -19.00-150.00  100
 25  ω   -120.00 -88.00   0.50    0.52    --  -98.80 -19.00-150.00   64
 26  ω   -126.00 -86.00   0.50    0.52    --  -98.80 -19.00 -90.00   80
 27  ω    -89.00 -29.00   0.50    0.52    --  -98.80  38.00   0.00  120
 28  ω    -97.00 -54.00   0.50    0.52    --  -98.80  72.00-120.00   86
 29  ω   -113.00 -83.00   0.50    0.52    --  -98.80  72.00  60.00   60
 30  ω    -70.00 -29.00   0.50    0.52    --  -98.80  72.00  60.00   82
 31  ω   -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       'ω 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/[σ²(Fo²)+(0.0441P)²+0.5539P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.25233(4) 0.27316(4) 0.68434(3) 0.02653(13) Uani 1 1 d . . . . .
S02 S 0.68599(4) 0.47626(4) 0.77269(4) 0.02693(13) Uani 1 1 d . . . . .
C003 C 0.33598(14) 0.36515(14) 0.61183(12) 0.0193(3) Uani 1 1 d . . . . .
C004 C 0.35216(14) 0.60655(14) 0.59711(12) 0.0187(3) Uani 1 1 d . . . . .
C005 C 0.53547(17) 0.73552(15) 0.68254(14) 0.0251(4) Uani 1 1 d . . . . .
H005 H 0.616883 0.741991 0.728175 0.030 Uiso 1 1 calc R . . . .
C006 C 0.47298(15) 0.62121(14) 0.67623(13) 0.0192(3) Uani 1 1 d . . . . .
C007 C 0.48208(15) 0.47019(13) 0.84115(12) 0.0190(3) Uani 1 1 d . . . . .
H007 H 0.400652 0.485140 0.848863 0.023 Uiso 1 1 calc R . . . .
C008 C 0.44554(15) 0.30697(14) 0.60564(13) 0.0224(3) Uani 1 1 d . . . . .
H008 H 0.502619 0.340936 0.568731 0.027 Uiso 1 1 calc R . . . .
C009 C 0.53187(14) 0.52465(14) 0.75955(13) 0.0192(3) Uani 1 1 d . . . . .
C00A C 0.46298(17) 0.18870(15) 0.66178(15) 0.0298(4) Uani 1 1 d . . . . .
H00A H 0.533424 0.137585 0.666478 0.036 Uiso 1 1 calc R . . . .
C00B C 0.16781(16) 0.49009(17) 0.49276(14) 0.0277(4) Uani 1 1 d . . . . .
H00B H 0.125402 0.413958 0.474027 0.033 Uiso 1 1 calc R . . . .
C00C C 0.11118(16) 0.60198(18) 0.44346(15) 0.0325(4) Uani 1 1 d . . . . .
H00C H 0.031080 0.599809 0.395010 0.039 Uiso 1 1 calc R . . . .
C00D C 0.29533(16) 0.71850(15) 0.54088(13) 0.0229(3) Uani 1 1 d . . . . .
C00E C 0.28433(15) 0.48966(14) 0.56805(13) 0.0199(3) Uani 1 1 d . . . . .
C00F C 0.36620(17) 0.15828(16) 0.70773(16) 0.0325(4) Uani 1 1 d . . . . .
H00F H 0.362142 0.084189 0.747085 0.039 Uiso 1 1 calc R . . . .
C00G C 0.57059(16) 0.38840(15) 0.91201(14) 0.0255(4) Uani 1 1 d . . . . .
H00G H 0.552575 0.343488 0.970895 0.031 Uiso 1 1 calc R . . . .
C00H C 0.48027(18) 0.84217(15) 0.62241(15) 0.0294(4) Uani 1 1 d . . . . .
H00H H 0.525379 0.917373 0.627619 0.035 Uiso 1 1 calc R . . . .
C00I C 0.17368(16) 0.71317(17) 0.46675(15) 0.0294(4) Uani 1 1 d . . . . .
H00I H 0.136123 0.787015 0.433564 0.035 Uiso 1 1 calc R . . . .
C00J C 0.68361(16) 0.38260(16) 0.88502(15) 0.0286(4) Uani 1 1 d . . . . .
H00J H 0.751513 0.333729 0.922880 0.034 Uiso 1 1 calc R . . . .
C00K C 0.36100(17) 0.83518(15) 0.55674(14) 0.0283(4) Uani 1 1 d . . . . .
H00K H 0.321915 0.907541 0.521783 0.034 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00F S01 C003 91.97(8) . . ?
C00J S02 C009 92.26(8) . . ?
C008 C003 S01 110.88(12) . . ?
C008 C003 C00E 129.86(14) . . ?
C00E C003 S01 119.26(11) . . ?
C00D C004 C006 116.91(14) . . ?
C00D C004 C00E 117.04(14) . . ?
C00E C004 C006 126.04(14) . . ?
C006 C005 C00H 122.25(16) . . ?
C004 C006 C009 124.36(13) . . ?
C005 C006 C004 119.20(14) . . ?
C005 C006 C009 116.24(14) . . ?
C009 C007 C00G 111.90(14) . . ?
C003 C008 C00A 112.61(15) . . ?
C006 C009 S02 121.06(11) . . ?
C007 C009 S02 110.83(12) . . ?
C007 C009 C006 127.86(14) . . ?
C00F C00A C008 112.92(15) . . ?
C00E C00B C00C 122.00(16) . . ?
C00I C00C C00B 119.76(16) . . ?
C00I C00D C004 120.30(15) . . ?
C00I C00D C00K 119.04(15) . . ?
C00K C00D C004 120.65(15) . . ?
C004 C00E C003 123.17(14) . . ?
C00B C00E C003 116.98(14) . . ?
C00B C00E C004 119.80(14) . . ?
C00A C00F S01 111.60(13) . . ?
C00J C00G C007 113.31(15) . . ?
C00K C00H C005 119.77(16) . . ?
C00C C00I C00D 120.95(15) . . ?
C00G C00J S02 111.70(12) . . ?
C00H C00K C00D 120.55(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C003 1.7284(15) . ?
S01 C00F 1.7116(18) . ?
S02 C009 1.7266(16) . ?
S02 C00J 1.7116(18) . ?
C003 C008 1.363(2) . ?
C003 C00E 1.483(2) . ?
C004 C006 1.443(2) . ?
C004 C00D 1.435(2) . ?
C004 C00E 1.442(2) . ?
C005 C006 1.382(2) . ?
C005 C00H 1.404(2) . ?
C006 C009 1.481(2) . ?
C007 C009 1.384(2) . ?
C007 C00G 1.426(2) . ?
C008 C00A 1.422(2) . ?
C00A C00F 1.355(3) . ?
C00B C00C 1.404(2) . ?
C00B C00E 1.378(2) . ?
C00C C00I 1.356(3) . ?
C00D C00I 1.416(2) . ?
C00D C00K 1.418(2) . ?
C00G C00J 1.356(2) . ?
C00H C00K 1.355(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 824514
