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_7060212
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-04
_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            8
_cell_length_a                   5.92630(10)
_cell_length_b                   18.9112(2)
_cell_length_c                   24.8642(3)
_cell_measurement_reflns_used    39975
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4020
_cell_measurement_theta_min      3.5390
_cell_volume                     2786.62(6)
_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 0.993
_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    -43.00  10.00   0.50    0.78    --    0.00 -38.00 150.00  106
  2  \w     -7.00  60.00   0.50    3.11    --    5.00  72.00   0.00  134
  3  \w     67.00  94.00   0.50    3.11    --    5.00  72.00   0.00   54
  4  \w    -70.00 -10.00   0.50    3.11    --  -98.80  57.00 -30.00  120
  5  \w   -111.00 -86.00   0.50    3.11    --  -98.80 -19.00 -90.00   50
  6  \w   -112.00 -13.00   0.50    3.11    --  -98.80  19.00  90.00  198
  7  \w    -96.00 -58.00   0.50    3.11    --  -98.80  72.00 -30.00   76
  8  \w   -113.00 -76.00   0.50    3.11    --  -98.80  57.00 -30.00   74
  9  \w    -66.00 -12.00   0.50    3.11    --  -98.80  38.00 -90.00  108
 10  \w    -81.00  -1.00   0.50    0.78    --    0.00 -19.00-120.00  160
 11  \w    -30.00  -4.00   0.50    0.78    --    0.00 -72.00 150.00   52
 12  \w    -82.00 -41.00   0.50    0.78    --    0.00 -72.00 150.00   82
 13  \w   -113.00 -13.00   0.50    3.11    --  -98.80  57.00  90.00  200
 14  \w   -104.00 -63.00   0.50    3.11    --  -98.80  72.00  60.00   82
 15  \w    -42.00 -10.00   0.50    3.11    --  -98.80  72.00  60.00   64
 16  \w    -39.00  -9.00   0.50    3.11    --  -98.80  72.00 -90.00   60
 17  \w   -110.00 -85.00   0.50    3.11    --  -98.80 -38.00 120.00   50
 18  \w   -182.00-140.00   0.50    3.11    --  -98.80 -57.00  30.00   84
 19  \w   -110.00 -10.00   0.50    3.11    --  -98.80  72.00 120.00  200
 20  \w   -165.00-137.00   0.50    3.11    --  -98.80 -19.00-150.00   56
 21  \w   -132.00 -92.00   0.50    3.11    --  -98.80 -19.00-150.00   80
 22  \w   -111.00 -85.00   0.50    3.11    --  -98.80  57.00   0.00   52
 23  \w   -174.00-129.00   0.50    3.11    --  -98.80 -38.00 120.00   90
 24  \w    -84.00 -58.00   0.50    3.11    --  -98.80  72.00 -90.00   52
 25  \w    -91.00 -65.00   0.50    3.11    --  -98.80  72.00-150.00   52
 26  \w    -91.00 -66.00   0.50    3.11    --  -98.80  72.00  90.00   50
 27  \w   -111.00 -85.00   0.50    3.11    --  -98.80  72.00   0.00   52
 28  \w   -112.00 -46.00   0.50    3.11    --  -98.80  72.00-120.00  132
 29  \w    -93.00 -56.00   0.50    3.11    --  -98.80  72.00 150.00   74
 30  \w   -105.00 -10.00   0.50    3.11    --  -98.80  72.00-180.00  190
 31  \w    -91.00 -66.00   0.50    3.11    --  -98.80  72.00  30.00   50
 32  \w   -168.00-103.00   0.50    3.11    --  -98.80 -72.00 -30.00  130
 33  \w    -10.00  17.00   0.50    3.11    --    5.00 -38.00  30.00   54
 34  \w    -38.00 -12.00   0.50    0.78    --  -22.00 -68.00  52.66   52
 35  \w    -99.00 -73.00   0.50    0.78    --  -30.00 -66.00  26.57   52
 36  \w    -47.00 -20.00   0.50    0.78    --  -30.00 -66.00  26.57   54
 37  \w    -47.00 -21.00   0.50    0.78    --  -34.00 -64.00-130.08   52
 38  \w    -47.00 -21.00   0.50    0.78    --  -34.00 -65.00 -44.71   52
 39  \w    -46.00 -21.00   0.50    0.78    --  -34.00 -61.00-108.11   50
 40  \w    -51.00 -26.00   0.50    0.78    --  -38.00 -61.00 -16.54   50
 41  \w    -51.00 -25.00   0.50    0.78    --  -38.00 -72.00-159.74   52
 42  \w    -50.00 -25.00   0.50    0.78    --  -38.00 -72.00-124.46   50
 43  \w    -50.00 -25.00   0.50    0.78    --  -38.00 -71.00-101.51   50
 44  \w    -55.00 -29.00   0.50    0.78    --  -42.00 -72.00 166.29   52
 45  \w    -55.00 -29.00   0.50    0.78    --  -42.00 -71.00 147.52   52
 46  \w   -116.00 -89.00   0.50    0.78    --  -42.00 -72.00 166.29   54
 47  \w    -54.00 -29.00   0.50    0.78    --  -42.00 -72.00 127.92   50
 48  \w    -56.00 -30.00   0.50    0.78    --  -42.00 -72.00 -57.48   52
 49  \w    -54.00 -29.00   0.50    0.78    --  -42.00 -68.00 174.12   50
 50  \w   -123.00 -97.00   0.50    0.78    --  -46.00 -70.00  91.87   52
 51  \w    -58.00 -33.00   0.50    0.78    --  -46.00 -71.00 -23.88   50
 52  \w    -59.00 -33.00   0.50    0.78    --  -46.00 -70.00  91.87   52
 53  \w    -59.00 -33.00   0.50    0.78    --  -46.00 -71.00  -7.73   52
 54  \w    -59.00 -33.00   0.50    0.78    --  -46.00 -70.00 -42.69   52
 55  \w    -58.00 -33.00   0.50    0.78    --  -46.00 -72.00 117.75   50
 56  \w    -64.00 -38.00   0.50    3.11    --  -50.00 -72.00  41.75   52
 57  \w    -64.00 -38.00   0.50    3.11    --  -50.00 -72.00  71.59   52
 58  \w    -66.00 -41.00   0.50    3.11    --  -54.00 -67.00  20.88   50
 59  \w    -66.00 -41.00   0.50    3.11    --  -54.00 -67.00  76.65   50
 60  \w    -66.00 -41.00   0.50    3.11    --  -54.00 -60.00 -92.65   50
 61  \w    -68.00 -42.00   0.50    3.11    --  -54.00 -71.00  54.05   52
 62  \w   -140.00-113.00   0.50    3.11    --  -54.00 -67.00   8.54   54
 63  \w    -67.00 -41.00   0.50    3.11    --  -54.00 -64.00 114.98   52
 64  \w   -141.00-115.00   0.50    3.11    --  -54.00 -72.00 163.17   52
 65  \w    -69.00 -43.00   0.50    3.11    --  -54.00 -65.00  -7.64   52
 66  \w    -66.00 -41.00   0.50    3.11    --  -54.00 -72.00 163.17   50
 67  \w   -143.00-117.00   0.50    3.11    --  -54.00 -64.00 114.98   52
 68  \w    -68.00 -42.00   0.50    3.11    --  -54.00 -64.00 -25.03   52
 69  \w    -66.00 -41.00   0.50    3.11    --  -54.00 -67.00   8.54   50
 70  \w    -66.00 -41.00   0.50    3.11    --  -54.00 -71.00  64.57   50
 71  \w    -71.00 -45.00   0.50    3.11    --  -58.00 -65.00  20.12   52
 72  \w    -71.00 -45.00   0.50    3.11    --  -58.00 -64.00  87.33   52
 73  \w    -71.00 -45.00   0.50    3.11    --  -58.00 -63.00 105.88   52
 74  \w    -71.00 -45.00   0.50    3.11    --  -58.00 -66.00  45.29   52
 75  \w    -77.00 -51.00   0.50    3.11    --  -62.00 -58.00 -41.55   52
 76  \w    -75.00 -49.00   0.50    3.11    --  -62.00 -47.00 118.98   52
 77  \w    -76.00 -50.00   0.50    3.11    --  -62.00 -68.00  69.22   52
 78  \w    -75.00 -49.00   0.50    3.11    --  -62.00 -62.00  99.98   52
 79  \w    -75.00 -49.00   0.50    3.11    --  -62.00 -68.00  46.93   52
 80  \w    -75.00 -49.00   0.50    3.11    --  -62.00 -63.00  14.69   52
 81  \w    -74.00 -49.00   0.50    3.11    --  -62.00 -60.00 128.84   50
 82  \w    -79.00 -53.00   0.50    3.11    --  -66.00 -55.00 -67.29   52
 83  \w    -79.00 -53.00   0.50    3.11    --  -66.00 -63.00  72.71   52
 84  \w    -78.00 -53.00   0.50    3.11    --  -66.00 -59.00 120.26   50
 85  \w    -79.00 -53.00   0.50    3.11    --  -66.00 -62.00  10.94   52
 86  \w    -78.00 -53.00   0.50    3.11    --  -66.00 -71.00-150.54   50
 87  \w    -79.00 -53.00   0.50    3.11    --  -66.00 -70.00-128.78   52
 88  \w    -78.00 -53.00   0.50    3.11    --  -66.00 -63.00  81.14   50
 89  \w    -79.00 -53.00   0.50    3.11    --  -66.00 -59.00 -18.60   52
 90  \w    -79.00 -53.00   0.50    3.11    --  -66.00 -62.00  89.24   52
 91  \w    -82.00 -57.00   0.50    3.11    --  -70.00 -63.00  45.83   50
 92  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -63.00  64.10   52
 93  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -61.00   4.03   52
 94  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -68.00-119.17   52
 95  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -60.00 102.72   52
 96  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -70.00-159.48   52
 97  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -70.00 -78.49   52
 98  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -69.00 -92.62   52
 99  \w    -82.00 -57.00   0.50    3.11    --  -70.00 -68.00-103.40   50
100  \w    -82.00 -57.00   0.50    3.11    --  -70.00 -67.00  62.31   50
101  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -69.00-108.23   52
102  \w    -82.00 -57.00   0.50    3.11    --  -70.00 -57.00 139.72   50
103  \w    -83.00 -57.00   0.50    3.11    --  -70.00 -63.00  37.51   52
104  \w    -87.00 -61.00   0.50    3.11    --  -74.00 -68.00  48.19   52
105  \w    -88.00 -62.00   0.50    3.11    --  -74.00 -61.00  93.45   52
106  \w    -87.00 -61.00   0.50    3.11    --  -74.00 -62.00-132.93   52
107  \w    -86.00 -61.00   0.50    3.11    --  -74.00 -70.00 -69.39   50
108  \w   -162.00-119.00   0.50    3.11    --  -74.00 -70.00 -69.39   86
109  \w    -87.00 -61.00   0.50    3.11    --  -74.00 -69.00-134.94   52
110  \w   -163.00-137.00   0.50    3.11    --  -74.00 -69.00-134.94   52
111  \w    -87.00 -61.00   0.50    3.11    --  -74.00 -58.00 114.97   52
112  \w    -88.00 -62.00   0.50    3.11    --  -74.00 -56.00 -30.38   52
113  \w    -86.00 -61.00   0.50    3.11    --  -74.00 -66.00-131.81   50
114  \w    -88.00 -62.00   0.50    3.11    --  -74.00 -66.00  91.86   52
115  \w    -81.00 -10.00   0.50    3.11    --  -74.00  71.00 -73.58  142
116  \w    -91.00 -65.00   0.50    3.11    --  -78.00 -71.00-163.51   52
117  \w    -91.00 -65.00   0.50    3.11    --  -78.00 -61.00-119.74   52
118  \w    -90.00 -65.00   0.50    3.11    --  -78.00 -69.00-147.36   50
119  \w    -90.00 -65.00   0.50    3.11    --  -78.00 -61.00-104.08   50
120  \w    -91.00 -65.00   0.50    3.11    --  -78.00 -61.00-113.87   52
121  \w    -90.00 -65.00   0.50    3.11    --  -78.00 -61.00-142.66   50
122  \w    -91.00 -65.00   0.50    3.11    --  -78.00 -68.00 -81.19   52
123  \w    -92.00 -66.00   0.50    3.11    --  -78.00 -68.00  94.00   52
124  \w    -90.00 -65.00   0.50    3.11    --  -78.00 -68.00  70.17   50
125  \w    -90.00 -65.00   0.50    3.11    --  -78.00 -70.00 122.12   50
126  \w    -92.00 -66.00   0.50    3.11    --  -78.00 -60.00   7.49   52
127  \w    -94.00 -69.00   0.50    3.11    --  -82.00 -62.00  -0.05   50
128  \w   -155.00-129.00   0.50    3.11    --  -82.00 -62.00  -0.05   52
129  \w    -95.00 -69.00   0.50    3.11    --  -82.00 -68.00-130.51   52
130  \w    -95.00 -69.00   0.50    3.11    --  -82.00 -69.00  50.53   52
131  \w    -98.00 -73.00   0.50    3.11    --  -86.00 -57.00 148.48   50
132  \w   -102.00 -74.00   0.50    3.11    --  -86.00 -62.00 -93.82   56
133  \w   -100.00 -74.00   0.50    3.11    --  -86.00 -60.00 123.66   52
134  \w   -101.00 -75.00   0.50    3.11    --  -86.00 -54.00 156.48   52
135  \w   -120.00 -73.00   0.50    3.11    --  -86.00 -71.00 -57.28   94
136  \w    -99.00 -73.00   0.50    3.11    --  -86.00 -71.00  70.08   52
137  \w    -99.00 -73.00   0.50    3.11    --  -86.00 -61.00   7.49   52
138  \w   -132.00 -73.00   0.50    3.11    --  -86.00 -71.00  61.63  118
139  \w    -98.00 -73.00   0.50    3.11    --  -86.00 -64.00 -74.51   50
140  \w   -105.00 -73.00   0.50    3.11    --  -86.00 -65.00-163.66   64
141  \w   -154.00 -73.00   0.50    3.11    --  -86.00 -65.00  66.89  162
142  \w    -99.00 -73.00   0.50    3.11    --  -86.00 -61.00  13.20   52
143  \w    -98.00 -73.00   0.50    3.11    --  -86.00 -61.00-119.44   50
144  \w   -171.00-146.00   0.50    3.11    --  -86.00 -61.00-119.44   50
145  \w    -99.00 -73.00   0.50    3.11    --  -86.00 -58.00 138.72   52
146  \w    -99.00 -73.00   0.50    3.11    --  -86.00 -69.00-148.47   52
147  \w    -98.00 -73.00   0.50    3.11    --  -86.00 -64.00  38.24   50
148  \w   -174.00-148.00   0.50    3.11    --  -86.00 -69.00-148.47   52
149  \w    -98.00 -73.00   0.50    3.11    --  -86.00 -63.00 -80.25   50
150  \w    -98.00 -73.00   0.50    3.11    --  -86.00 -63.00-142.79   50
151  \w   -174.00-148.00   0.50    3.11    --  -90.00 -61.00 120.13   52
152  \w   -103.00 -77.00   0.50    3.11    --  -90.00 -58.00 142.88   52
153  \w   -105.00 -79.00   0.50    3.11    --  -90.00 -59.00  -3.48   52
154  \w   -108.00 -78.00   0.50    3.11    --  -90.00 -56.00 154.65   60
155  \w   -102.00 -77.00   0.50    3.11    --  -90.00 -60.00   2.19   50
156  \w   -103.00 -77.00   0.50    3.11    --  -90.00 -61.00-124.35   52
157  \w   -108.00 -77.00   0.50    3.11    --  -90.00 -54.00 -40.16   62
158  \w   -103.00 -77.00   0.50    3.11    --  -90.00 -52.00 -49.49   52
159  \w   -102.00 -77.00   0.50    3.11    --  -90.00 -61.00-121.15   50
160  \w   -138.00 -77.00   0.50    3.11    --  -90.00 -70.00 -68.13  122
161  \w   -178.00-152.00   0.50    3.11    --  -90.00 -70.00 -68.13   52
162  \w   -140.00 -77.00   0.50    3.11    --  -90.00 -72.00  44.21  126
163  \w   -152.00 -78.00   0.50    3.11    --  -90.00 -72.00 102.77  148
164  \w   -138.00 -78.00   0.50    3.11    --  -90.00 -63.00  25.45  120
165  \w   -112.00 -77.00   0.50    3.11    --  -90.00 -61.00 -96.70   70
166  \w   -110.00 -78.00   0.50    3.11    --  -90.00 -50.00 -63.41   64
167  \w   -133.00 -78.00   0.50    3.11    --  -90.00 -72.00 118.45  110
168  \w   -103.00 -77.00   0.50    3.11    --  -90.00 -62.00-145.43   52
169  \w   -118.00 -78.00   0.50    3.11    --  -90.00 -61.00-107.85   80
170  \w   -103.00 -77.00   0.50    3.11    --  -90.00 -58.00 -12.02   52
171  \w   -128.00 -77.00   0.50    3.11    --  -90.00 -54.00 -29.62  102
172  \w   -122.00 -77.00   0.50    3.11    --  -90.00 -61.00-102.24   90
173  \w   -114.00 -78.00   0.50    3.11    --  -90.00 -61.00-135.30   72
174  \w   -118.00 -78.00   0.50    3.11    --  -90.00 -53.00 168.55   80
175  \w   -119.00 -77.00   0.50    3.11    --  -90.00 -61.00 120.13   84
176  \w   -176.00-138.00   0.50    3.11    --  -90.00 -53.00 168.55   76
177  \w   -139.00 -81.00   0.50    3.11    --  -94.00 -66.00-147.95  116
178  \w   -115.00 -83.00   0.50    3.11    --  -94.00 -62.00 141.37   64
179  \w   -150.00 -86.00   0.50    3.11    --  -98.80 -60.00  -6.66  128
;
_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      -0.0080207000
_diffrn_orient_matrix_UB_12      -0.0630654000
_diffrn_orient_matrix_UB_13      0.0392483000
_diffrn_orient_matrix_UB_21      -0.0404082000
_diffrn_orient_matrix_UB_22      -0.0506563000
_diffrn_orient_matrix_UB_23      -0.0475767000
_diffrn_orient_matrix_UB_31      0.2564343000
_diffrn_orient_matrix_UB_32      -0.0098769000
_diffrn_orient_matrix_UB_33      -0.0062501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96275
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.050
_diffrn_reflns_theta_max         67.050
_diffrn_reflns_theta_min         2.936
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51779
_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    1.394
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4914
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1184P)^2^+2.0301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4694
_reflns_number_total             4914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05800a3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060210--7060213.cif.'
_cod_database_code               7060212
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.636
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81(3)
 0.19(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16, C012, C00Y
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C00L) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C006) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) = Uanis(C00L)
Uanis(S4) = Uanis(S4A)
Uanis(C17) = Uanis(C17A)
Uanis(C014) = Uanis(C1)
Uanis(C013) = Uanis(C0)
5. Others
 Sof(S4A)=Sof(C17A)=Sof(H17A)=Sof(C0AA)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1)=1-
 FVAR(1)
 Sof(S4)=Sof(C17)=Sof(H17)=Sof(C00L)=Sof(C013)=Sof(H013)=Sof(C014)=Sof(H014)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C006(H006), C16(H16), C15(H15), C00B(H00B), C00E(H00E), C00G(H00G),
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C17A(H17A), C0(H0),
  C1(H1)
;
_shelx_res_checksum              40083
_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 2.232
_oxdiff_exptl_absorpt_empirical_full_min 0.629