#------------------------------------------------------------------------------
#$Date: 2019-06-17 12:14:00 +0300 (Mon, 17 Jun 2019) $
#$Revision: 216015 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/14/1551447.hkl $
#------------------------------------------------------------------------------
#
# 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_1551447
loop_
_publ_author_name
'Niko Pavlicek'
'Przemyslaw Gawel'
'Daniel R. Kohn'
'Zsolt Majzik'
'Yaoyao Xiong'
'Gerhard Meyer'
'Harry L. Anderson'
'Leo Gross'
_publ_section_title
;
 Polyyne formation via skeletal rearrangement induced by atomic
 manipulation
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              853
_journal_page_last               858
_journal_paper_doi               10.1038/s41557-018-0067-y
_journal_volume                  10
_journal_year                    2018
_cell_angle_alpha                90
_cell_angle_beta                 124.093(5)
_cell_angle_gamma                90
_cell_length_a                   21.2550(7)
_cell_length_b                   5.71510(10)
_cell_length_c                   18.8051(6)
_cod_data_source_file            41557_2018_67_MOESM75_ESM.fcf
_cod_data_source_block           6Br4
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_calc
_refln_F_squared_sigma
_refln_observed_status
_refln_refinement_weight
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4 0 0 90210.98 58051.99 337.57 o 0.2342E-07
6 0 0 117.99 69.06 10.74 o 0.3653E-02
8 0 0 16924.59 15472.69 134.02 o 0.4314E-06
10 0 0 3484.70 3664.71 68.06 o 0.8022E-05
12 0 0 11860.36 14180.03 179.69 o 0.6032E-06
14 0 0 22292.39 24439.95 62.92 o 0.1968E-06
16 0 0 3219.32 3455.23 21.64 o 0.9368E-05
18 0 0 88.49 86.65 3.99 o 0.5424E-02
20 0 0 55.45 58.35 3.30 o 0.9466E-02
22 0 0 70.31 60.01 3.27 o 0.8580E-02
1 1 0 65322.07 43790.43 330.03 o 0.4264E-07
3 1 0 56849.45 37824.79 154.78 o 0.5688E-07
5 1 0 20680.58 15347.27 103.32 o 0.3751E-06
7 1 0 986.53 942.87 21.65 o 0.1021E-03
9 1 0 1930.27 1655.09 38.22 o 0.3258E-04
11 1 0 1931.13 2161.44 35.32 o 0.2340E-04
13 1 0 7782.94 8571.08 34.09 o 0.1583E-05
15 1 0 5058.06 5624.31 24.50 o 0.3677E-05
17 1 0 1070.23 1134.31 10.18 o 0.8019E-04
19 1 0 599.11 622.47 6.06 o 0.2431E-03
21 1 0 446.14 401.52 6.09 o 0.4845E-03
0 2 0 226.94 230.88 16.64 o 0.9958E-03
2 2 0 22205.51 18502.67 100.62 o 0.2830E-06
4 2 0 79928.11 69948.66 207.33 o 0.2069E-07
6 2 0 10588.86 10157.52 79.71 o 0.1032E-05
8 2 0 12290.44 12024.02 87.67 o 0.7458E-06
10 2 0 3470.22 3780.29 49.16 o 0.7840E-05
12 2 0 969.82 1003.45 11.64 o 0.9959E-04
14 2 0 1466.41 1554.07 14.85 o 0.4393E-04
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18 2 0 2323.21 2308.23 12.45 o 0.1966E-04
20 2 0 598.39 569.35 4.82 o 0.2713E-03
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7 3 0 1081.58 1162.35 25.84 o 0.7411E-04
9 3 0 5054.83 5501.46 58.39 o 0.3757E-05
11 3 0 7969.68 8629.70 40.68 o 0.1550E-05
13 3 0 535.32 562.87 8.88 o 0.2937E-03
15 3 0 130.74 123.76 4.71 o 0.3258E-02
17 3 0 3182.30 3020.46 15.03 o 0.1130E-04
19 3 0 1170.40 1070.63 6.92 o 0.8206E-04
0 4 0 12783.56 13784.01 106.71 o 0.6053E-06
2 4 0 6171.53 6790.88 65.18 o 0.2495E-05
4 4 0 37.10 31.73 4.69 o 0.1447E-01
6 4 0 43.08 38.61 3.79 o 0.1359E-01
8 4 0 1114.13 1188.16 16.17 o 0.7293E-04
10 4 0 335.85 390.41 10.08 o 0.5667E-03
12 4 0 1114.65 1158.36 14.52 o 0.7554E-04
14 4 0 1468.77 1474.68 15.39 o 0.4678E-04
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18 4 0 134.06 112.04 2.36 o 0.3739E-02
1 5 0 2165.89 2544.53 21.02 o 0.1797E-04
3 5 0 1233.55 1441.40 16.84 o 0.5375E-04
5 5 0 675.86 730.12 13.23 o 0.1812E-03
7 5 0 20.03 20.91 3.08 o 0.2749E-01
9 5 0 1324.55 1382.77 19.63 o 0.5378E-04
11 5 0 5.21 0.70 2.38 o 0.1228E+00
13 5 0 827.04 758.24 15.41 o 0.1514E-03
15 5 0 522.95 504.10 5.35 o 0.3415E-03
0 6 0 914.16 957.18 20.31 o 0.1062E-03
2 6 0 45.87 45.81 3.16 o 0.1251E-01
4 6 0 17.74 19.62 3.16 o 0.2884E-01
6 6 0 43.06 51.19 3.63 o 0.1125E-01
8 6 0 148.12 146.64 6.08 o 0.2540E-02
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3 7 0 103.11 68.71 5.09 o 0.5743E-02
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11 1 1 13.69 1.13 5.95 o 0.2411E-01
13 1 1 3028.08 3307.93 19.71 o 0.1036E-04
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17 1 1 773.46 798.83 7.47 o 0.1530E-03
19 1 1 409.54 390.48 5.59 o 0.5317E-03
21 1 1 438.09 405.49 5.55 o 0.4876E-03
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2 2 1 90.36 98.82 7.71 o 0.4069E-02
4 2 1 3969.18 3710.13 42.14 o 0.7395E-05
6 2 1 558.66 438.84 17.75 o 0.3494E-03
8 2 1 25214.36 25667.65 124.23 o 0.1698E-06
10 2 1 3702.71 3772.57 53.59 o 0.7500E-05
12 2 1 615.74 641.59 9.48 o 0.2280E-03
14 2 1 0.45 2.41 2.16 o 0.1522E+00
16 2 1 500.53 513.48 6.81 o 0.3392E-03
18 2 1 2.71 2.97 1.21 o 0.2143E+00
20 2 1 33.08 32.70 1.38 o 0.2061E-01
-19 3 1 68.27 65.61 2.26 o 0.8396E-02
-17 3 1 61.24 56.25 2.74 o 0.9757E-02
-15 3 1 2124.60 2271.20 17.97 o 0.2115E-04
-13 3 1 2052.01 2160.06 17.31 o 0.2321E-04
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-1 3 1 25011.88 23952.51 125.03 o 0.1871E-06
1 3 1 4275.49 4128.76 48.34 o 0.6105E-05
3 3 1 9703.82 9458.48 70.00 o 0.1200E-05
5 3 1 6940.31 7094.85 59.33 o 0.2189E-05
7 3 1 369.63 376.04 14.88 o 0.5276E-03
9 3 1 84.50 84.76 4.38 o 0.5574E-02
11 3 1 709.97 758.70 12.66 o 0.1682E-03
13 3 1 3340.03 3646.13 21.24 o 0.8537E-05
15 3 1 688.09 751.32 8.34 o 0.1771E-03
17 3 1 502.85 506.74 5.71 o 0.3462E-03
19 3 1 248.35 241.07 3.26 o 0.1228E-02
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0 4 1 10740.01 11818.86 85.56 o 0.8345E-06
2 4 1 358.67 350.04 17.55 o 0.5494E-03
4 4 1 9886.48 10874.19 57.47 o 0.9872E-06
6 4 1 1294.59 1468.75 16.28 o 0.5060E-04
8 4 1 580.40 635.96 12.94 o 0.2345E-03
10 4 1 1548.12 1600.29 18.57 o 0.4055E-04
12 4 1 4602.20 4537.42 25.09 o 0.5202E-05
14 4 1 962.42 929.80 9.32 o 0.1102E-03
16 4 1 319.49 300.63 4.09 o 0.8332E-03
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-11 5 1 9.46 13.97 3.24 o 0.3855E-01
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-7 5 1 3230.62 3481.08 31.86 o 0.9205E-05
-5 5 1 1355.73 1560.60 20.35 o 0.4532E-04
-3 5 1 2203.82 2542.22 23.36 o 0.1777E-04
-1 5 1 703.85 777.26 11.92 o 0.1647E-03
1 5 1 192.31 230.35 6.25 o 0.1414E-02
3 5 1 -0.25 0.73 2.56 o 0.1419E+00
5 5 1 194.64 202.12 6.75 o 0.1598E-02
7 5 1 1962.52 2096.12 23.61 o 0.2456E-04
9 5 1 1527.74 1591.92 17.21 o 0.4123E-04
11 5 1 845.88 840.69 11.66 o 0.1341E-03
13 5 1 151.10 129.81 4.52 o 0.2929E-02
15 5 1 53.87 49.81 2.75 o 0.1127E-01
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2 6 1 62.07 55.87 4.32 o 0.8756E-02
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8 6 1 2221.12 2037.41 16.33 o 0.2375E-04
10 6 1 939.15 914.27 8.68 o 0.1143E-03
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1 7 1 108.43 85.54 4.02 o 0.5056E-02
3 7 1 161.27 117.95 5.55 o 0.2992E-02
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18 0 2 2733.13 2742.96 19.41 o 0.1411E-04
20 0 2 62.72 57.93 3.77 o 0.8879E-02
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1 1 2 32763.88 22181.34 106.09 o 0.1676E-06
3 1 2 183884.27 143770.06 257.71 o 0.4500E-08
5 1 2 19933.24 17431.62 102.79 o 0.3305E-06
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9 1 2 7668.09 7688.02 69.90 o 0.1839E-05
11 1 2 4044.39 4350.09 78.47 o 0.5790E-05
13 1 2 203.45 217.18 5.35 o 0.1495E-02
15 1 2 753.80 823.09 8.43 o 0.1495E-03
17 1 2 2044.03 2010.11 12.06 o 0.2558E-04
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