#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012341.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012341_Fobs
loop_
_publ_author_name
'Eriksson, Johan'
'Eriksson, Lars'
_publ_section_title
;
 2,2',6,6'-Tetrachloro-4,4'-propane-2,2-diyldiphenol,
 2,2',6-tribromo-4,4'-propane-2,2-diyldiphenol and
 2,2',6,6'-tetrabromo-4,4'-propane-2,2-diyldiphenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1308
_journal_page_last               1312
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   19.5451
_cell_length_b                   30.9711
_cell_length_c                   10.0335
_exptl_crystal_F_000             3584.00
_reflns_d_resolution_high        0.8137
_[local]_cod_data_source_file    os1139IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' OS1139 (II)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            920.28
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
4 0 0 118507.05 114482.05 2007.84 o
8 0 0 114882.00 114174.24 3907.42 o
12 0 0 75504.09 68657.41 1744.95 o
16 0 0 15321.76 14739.98 1292.38 o
2 2 0 17821.01 16558.28 713.06 o
4 2 0 126321.76 121450.73 4938.70 o
6 2 0 202068.23 223429.45 7517.05 o
8 2 0 58596.22 64871.09 1797.88 o
10 2 0 189735.81 195915.36 5003.54 o
12 2 0 27269.65 27889.89 935.04 o
14 2 0 1317.63 2065.01 1217.34 o
16 2 0 63319.93 57146.34 1811.40 o
18 2 0 46694.37 41454.83 2910.69 o
20 2 0 12823.96 11565.31 1797.37 o
0 4 0 189040.45 170737.77 5183.04 o
2 4 0 8323.86 8841.29 553.22 o
6 4 0 16088.64 17939.87 652.64 o
8 4 0 45205.76 54535.62 3568.38 o
10 4 0 104786.00 105698.52 10852.15 o
12 4 0 353691.09 351826.06 35934.39 o
14 4 0 7155.27 7386.16 786.93 o
16 4 0 4305.10 4099.97 1280.85 o
18 4 0 1761.68 1901.39 1574.90 o
20 4 0 36068.89 32240.42 2508.33 o
22 4 0 552.00 891.77 1678.44 o
2 6 0 114753.52 129951.07 2483.72 o
4 6 0 41975.97 50001.02 1441.14 o
6 6 0 42101.90 49966.69 738.30 o
8 6 0 1471.30 1385.77 605.43 o
10 6 0 358090.78 368289.84 26930.25 o
12 6 0 132048.00 134305.50 13494.43 o
14 6 0 4151.68 4403.98 832.72 o
16 6 0 5523.68 5667.54 1010.87 o
18 6 0 59422.36 53881.44 1691.05 o
20 6 0 18217.88 18253.28 1552.92 o
22 6 0 91464.75 87728.62 8811.59 o
0 8 0 768984.81 769282.31 3564.19 o
2 8 0 160906.73 178495.02 9424.22 o
4 8 0 614.93 599.68 408.54 o
6 8 0 87500.38 94228.93 2907.77 o
8 8 0 97095.35 104546.13 3704.73 o
10 8 0 2311.09 3373.42 636.97 o
12 8 0 130556.70 136816.88 14401.17 o
14 8 0 31142.95 29744.55 2895.51 o
16 8 0 10648.78 9211.85 1022.38 o
18 8 0 7503.16 7848.33 1181.44 o
20 8 0 16253.42 15992.50 1136.65 o
22 8 0 2911.49 2405.11 1364.38 o
2 10 0 769925.88 839664.94 42548.93 o
4 10 0 10427.82 11307.39 606.61 o
6 10 0 40943.99 30410.02 1356.50 o
8 10 0 81410.26 90494.88 1461.78 o
10 10 0 102191.85 106764.36 2054.61 o
12 10 0 3411.21 2568.63 793.24 o
14 10 0 927.31 1151.32 765.79 o
16 10 0 30995.62 29301.50 1285.03 o
18 10 0 26930.57 25824.16 1238.99 o
20 10 0 18107.42 18417.43 1680.59 o
22 10 0 52959.63 53110.02 5048.05 o
0 12 0 500502.63 479220.63 7270.70 o
2 12 0 166533.47 161597.67 8412.25 o
4 12 0 9512.24 10869.74 653.20 o
6 12 0 32557.63 34491.47 1829.41 o
8 12 0 14462.05 15525.50 506.61 o
10 12 0 58676.82 59749.62 649.60 o
12 12 0 132911.33 142548.70 1904.66 o
14 12 0 7599.00 8350.75 786.09 o
16 12 0 36270.59 33915.27 1279.80 o
18 12 0 7251.64 7356.51 1141.67 o
20 12 0 5934.27 6543.42 1309.10 o
22 12 0 6273.46 7074.83 1105.19 o
2 14 0 1434.41 2599.00 409.67 o
4 14 0 10120.58 8863.29 692.08 o
6 14 0 27522.35 30963.05 1328.71 o
8 14 0 134999.33 132112.33 3188.33 o
10 14 0 203456.81 219585.94 1474.92 o
12 14 0 296.08 651.28 619.48 o
14 14 0 9294.72 9024.50 677.57 o
16 14 0 65127.36 68184.24 1366.66 o
18 14 0 9107.03 10979.30 1364.56 o
20 14 0 11842.44 11567.40 1321.66 o
22 14 0 59804.82 63793.56 6276.58 o
0 16 0 86634.95 78838.85 907.27 o
2 16 0 130455.04 119840.72 8219.82 o
4 16 0 52668.88 46945.01 1539.44 o
6 16 0 35295.78 31394.67 1735.61 o
8 16 0 69966.59 69080.42 3041.37 o
10 16 0 48208.62 53325.28 1073.14 o
12 16 0 71557.61 76330.20 1552.40 o
14 16 0 13901.09 15685.60 714.17 o
16 16 0 17872.43 17200.41 890.52 o
18 16 0 2869.97 3731.62 1328.98 o
20 16 0 22459.72 22886.79 1533.04 o
2 18 0 56256.97 53622.81 2971.84 o
4 18 0 24272.69 20279.53 1243.99 o
6 18 0 11800.02 11822.57 533.08 o
8 18 0 1620.91 1055.27 533.79 o
10 18 0 64514.38 63875.18 2027.88 o
12 18 0 165657.30 174468.06 2050.08 o
14 18 0 17272.45 18372.24 749.84 o
16 18 0 936.46 1341.54 1157.37 o
18 18 0 441.50 -244.87 1321.66 o
20 18 0 57989.43 60478.22 1620.94 o
0 20 0 417713.81 419007.66 30956.98 o
2 20 0 51590.98 42619.05 3066.71 o
4 20 0 147608.41 154151.97 6895.13 o
6 20 0 53419.54 50459.70 4521.05 o
8 20 0 730.52 901.90 521.84 o
10 20 0 52127.54 54482.17 1072.39 o
12 20 0 10891.77 12526.17 668.54 o
14 20 0 5496.20 6572.43 823.31 o
16 20 0 14267.93 16234.44 1233.94 o
18 20 0 1302.70 2538.67 1414.79 o
20 20 0 3343.56 3150.84 1658.61 o
2 22 0 172335.47 163052.63 9956.70 o
4 22 0 488.65 1031.01 523.96 o
6 22 0 4091.60 4276.50 425.47 o
8 22 0 155874.61 164280.55 6244.35 o
10 22 0 11679.64 12129.45 590.75 o
12 22 0 4388.10 5052.65 613.87 o
14 22 0 32567.58 36929.46 1620.39 o
16 22 0 55248.86 61191.79 1262.57 o
18 22 0 4563.31 3791.27 1514.21 o
0 24 0 5236.94 4736.21 1020.28 o
2 24 0 79432.29 72268.32 2607.62 o
4 24 0 767.53 575.87 512.12 o
6 24 0 7943.09 7671.15 508.54 o
8 24 0 93786.90 98329.57 3325.48 o
10 24 0 42121.40 44073.45 1389.33 o
12 24 0 54331.00 51043.44 2084.18 o
14 24 0 3867.45 5867.72 922.22 o
16 24 0 3180.47 3429.73 1168.13 o
18 24 0 249.49 434.27 1476.53 o
2 26 0 1136.54 2232.04 688.51 o
4 26 0 6564.48 7324.33 738.10 o
6 26 0 40469.70 37883.52 1881.16 o
8 26 0 50984.38 53755.82 2726.95 o
10 26 0 18727.60 17353.67 1188.22 o
12 26 0 31842.74 36074.88 1398.20 o
14 26 0 46159.98 47957.75 2947.40 o
16 26 0 4629.43 5257.48 1035.38 o
0 28 0 39256.13 36011.30 921.92 o
2 28 0 16550.68 17603.88 834.28 o
4 28 0 63987.38 58770.11 917.37 o
6 28 0 27420.93 25010.06 2258.56 o
8 28 0 19188.77 18848.01 991.65 o
10 28 0 905.54 -26.21 652.18 o
12 28 0 8860.49 9215.33 762.17 o
14 28 0 18763.65 20539.48 952.31 o
16 28 0 1682.39 1260.32 958.18 o
2 30 0 129913.27 113475.05 7393.13 o
4 30 0 818.84 555.83 546.53 o
6 30 0 4634.78 4321.73 647.07 o
8 30 0 10125.49 11927.64 742.38 o
10 30 0 1645.59 1338.98 723.24 o
12 30 0 14170.74 16139.29 1268.26 o
14 30 0 29959.63 34242.77 1305.52 o
0 32 0 11289.27 10284.46 921.92 o
2 32 0 15194.75 14556.56 917.21 o
4 32 0 59763.95 52490.55 2264.70 o
6 32 0 3356.21 3862.82 710.50 o
8 32 0 8246.20 7294.51 824.36 o
10 32 0 46082.10 45839.96 1925.45 o
12 32 0 6520.77 5948.54 886.71 o
2 34 0 963.96 971.72 695.13 o
4 34 0 323.49 1253.54 644.28 o
6 34 0 32358.59 34010.12 839.26 o
8 34 0 17530.17 18935.23 959.91 o
10 34 0 9452.26 7869.37 765.09 o
0 36 0 18119.50 19733.85 1409.56 o
2 36 0 4212.99 4095.33 778.21 o
4 36 0 693.24 1250.29 654.89 o
6 36 0 62.26 156.89 806.42 o
1 1 1 46725.32 35741.33 670.70 o
3 1 1 97248.19 95312.31 1368.35 o
5 1 1 194934.94 218163.94 2702.76 o
7 1 1 217693.02 236383.78 2727.60 o
9 1 1 118909.59 120240.83 796.88 o
11 1 1 33390.50 35701.80 520.26 o
13 1 1 2698.79 2980.97 560.43 o
15 1 1 55490.01 54963.07 2329.26 o
17 1 1 101761.50 98442.50 2260.05 o
19 1 1 3599.53 4244.70 1408.46 o
21 1 1 3126.92 2735.50 1749.98 o
1 3 1 19778.90 14738.32 380.17 o
3 3 1 53906.77 52798.23 641.07 o
5 3 1 397448.81 419165.94 4110.38 o
7 3 1 11034.01 13036.57 538.41 o
9 3 1 39346.48 33645.71 518.89 o
11 3 1 7075.09 7165.65 430.13 o
13 3 1 37158.75 33796.90 902.04 o
15 3 1 54083.88 54665.00 2238.14 o
17 3 1 74804.97 74233.59 2691.44 o
19 3 1 14897.32 14275.73 1014.38 o
21 3 1 7474.34 6604.83 1888.00 o
23 3 1 17905.08 16000.61 1853.52 o
1 5 1 20538.99 15488.72 311.24 o
3 5 1 115376.15 124491.88 1479.58 o
5 5 1 475884.84 525158.75 7645.43 o
7 5 1 247934.61 261654.38 3453.24 o
9 5 1 8586.69 8577.10 470.61 o
11 5 1 94164.73 89064.31 2068.61 o
13 5 1 93747.24 91160.41 2751.36 o
15 5 1 33133.49 33069.11 1327.42 o
17 5 1 14890.41 14834.24 829.97 o
19 5 1 26974.51 25680.65 805.64 o
21 5 1 19102.04 16429.86 1141.49 o
23 5 1 6905.95 5584.09 1305.49 o
1 7 1 81012.03 85526.54 905.55 o
3 7 1 162735.59 158404.64 2381.14 o
5 7 1 71030.53 66124.21 719.08 o
7 7 1 247835.56 285772.78 3972.72 o
9 7 1 36876.05 32084.52 786.46 o
11 7 1 111947.56 105313.66 2306.62 o
13 7 1 54422.62 55076.41 2074.40 o
15 7 1 43882.04 43441.82 2045.40 o
17 7 1 58601.30 58813.32 2702.28 o
19 7 1 11482.36 9978.08 785.41 o
21 7 1 381.23 508.69 952.77 o
23 7 1 12406.10 11416.87 1008.15 o
1 9 1 55252.06 56059.88 1314.14 o
3 9 1 34668.48 36169.72 1820.36 o
5 9 1 239833.83 249638.83 4051.33 o
7 9 1 71025.34 74154.12 1720.39 o
9 9 1 183447.69 192604.08 4353.63 o
11 9 1 25059.71 25770.26 794.78 o
13 9 1 3950.91 4088.74 567.33 o
15 9 1 107325.12 103565.41 5525.65 o
17 9 1 43593.42 44151.51 2268.04 o
19 9 1 11508.05 11406.18 1030.40 o
21 9 1 24634.16 21410.59 1093.72 o
23 9 1 13379.30 13664.21 1237.93 o
1 11 1 99286.95 103247.70 2822.44 o
3 11 1 108697.99 118193.88 2768.62 o
5 11 1 215670.53 221272.48 4998.21 o
7 11 1 852.65 2276.38 324.09 o
9 11 1 77138.66 71387.11 1478.41 o
11 11 1 22809.26 21935.11 529.46 o
13 11 1 22595.04 24200.85 908.81 o
15 11 1 88036.14 89903.98 5118.16 o
17 11 1 93862.19 97376.03 4419.77 o
19 11 1 10182.08 10565.26 722.88 o
21 11 1 4179.54 4717.18 998.86 o
1 13 1 148851.80 142737.20 4266.69 o
3 13 1 34436.07 34413.27 1195.16 o
5 13 1 136372.13 140668.70 3091.43 o
7 13 1 226555.00 228292.03 4133.66 o
9 13 1 9575.67 9531.01 373.80 o
11 13 1 20830.12 21162.69 479.83 o
13 13 1 87937.15 86227.91 1676.74 o
15 13 1 165.90 458.72 599.84 o
17 13 1 18538.74 19882.58 954.73 o
19 13 1 22516.27 23728.80 1255.00 o
21 13 1 29474.14 29180.53 1178.34 o
1 15 1 9544.42 8901.12 349.89 o
3 15 1 95690.12 95474.09 3522.47 o
5 15 1 200734.88 204972.11 6543.76 o
7 15 1 86990.98 87990.64 1767.00 o
9 15 1 18128.51 19032.75 421.90 o
11 15 1 43376.73 40762.79 878.61 o
13 15 1 14781.11 16008.48 522.30 o
15 15 1 58216.39 63611.73 1658.67 o
17 15 1 59638.04 62552.99 3074.75 o
19 15 1 14197.10 14160.40 793.12 o
21 15 1 789.91 174.02 908.84 o
1 17 1 10046.50 12336.25 347.11 o
3 17 1 79808.14 77212.46 2467.71 o
5 17 1 185107.53 182730.69 5496.99 o
7 17 1 51844.10 49751.61 1892.14 o
9 17 1 59068.66 59299.19 2306.96 o
11 17 1 25796.39 26072.38 489.57 o
13 17 1 32860.80 33915.96 741.29 o
15 17 1 6387.20 6620.91 634.71 o
17 17 1 10483.22 10920.29 733.58 o
19 17 1 30267.18 30945.64 2070.78 o
21 17 1 16569.84 18738.66 1003.39 o
1 19 1 9252.50 9006.01 350.30 o
3 19 1 155782.09 149547.73 4289.35 o
5 19 1 12660.88 14186.36 402.85 o
7 19 1 22083.59 23997.50 801.11 o
9 19 1 11722.01 13554.93 474.38 o
11 19 1 40572.05 41965.15 1087.63 o
13 19 1 4591.91 4529.86 449.33 o
15 19 1 40000.75 41050.70 650.08 o
17 19 1 48463.07 50575.18 2024.13 o
19 19 1 17107.28 17630.59 949.13 o
1 21 1 27255.40 28745.84 535.92 o
3 21 1 2419.64 2281.25 322.81 o
5 21 1 26835.74 28278.17 1072.12 o
7 21 1 208737.80 214793.09 6820.17 o
9 21 1 10860.79 11106.20 543.91 o
11 21 1 6160.55 6394.99 481.16 o
13 21 1 9860.33 10610.75 502.61 o
15 21 1 35141.77 37552.76 690.02 o
17 21 1 15458.49 16046.98 761.76 o
19 21 1 30366.16 32662.81 912.14 o
1 23 1 101282.95 91357.07 2392.59 o
3 23 1 16712.80 16096.13 683.21 o
5 23 1 46442.49 48489.93 1777.01 o
7 23 1 11914.00 11906.63 665.89 o
9 23 1 43270.86 44130.31 1537.69 o
11 23 1 7890.89 9683.05 462.17 o
13 23 1 2670.47 2800.03 466.10 o
15 23 1 45052.39 46853.03 996.35 o
17 23 1 25727.29 25572.21 975.98 o
19 23 1 5715.13 6256.19 1177.27 o
1 25 1 9291.17 8963.49 325.03 o
3 25 1 46054.56 45092.68 1111.56 o
5 25 1 36841.13 35736.70 1572.90 o
7 25 1 83162.05 84330.15 3154.49 o
9 25 1 30646.23 29753.10 1045.77 o
11 25 1 38319.05 36752.84 1218.16 o
13 25 1 16328.70 19261.01 559.52 o
15 25 1 405.30 650.91 626.84 o
17 25 1 3257.24 3643.53 741.63 o
1 27 1 3439.11 3382.49 338.33 o
3 27 1 120268.21 118185.62 4257.67 o
5 27 1 9691.65 9667.02 454.95 o
7 27 1 25940.12 26508.73 784.42 o
9 27 1 12349.30 13451.44 422.35 o
11 27 1 30169.80 30554.76 820.83 o
13 27 1 1886.84 1893.17 481.09 o
15 27 1 32155.28 33606.33 909.42 o
1 29 1 8205.52 8749.75 361.53 o
3 29 1 11458.97 11865.43 674.44 o
5 29 1 79646.83 76235.21 2717.58 o
7 29 1 33689.92 34534.54 1436.24 o
9 29 1 18894.86 19939.84 695.30 o
11 29 1 17625.08 16717.50 481.41 o
13 29 1 12585.77 13556.60 589.11 o
15 29 1 8216.92 7965.67 624.42 o
1 31 1 30520.18 26341.79 1275.49 o
3 31 1 19146.79 18899.09 512.25 o
5 31 1 7507.05 7249.37 436.56 o
7 31 1 5514.98 5529.16 481.63 o
9 31 1 32427.96 31833.99 761.48 o
11 31 1 18045.15 18821.14 556.60 o
13 31 1 26999.20 29572.35 933.14 o
1 33 1 11909.46 11152.88 477.65 o
3 33 1 26136.03 24122.13 730.13 o
5 33 1 10705.44 10036.87 474.43 o
7 33 1 54770.95 54369.77 1097.66 o
9 33 1 6898.91 6700.48 423.84 o
11 33 1 748.61 460.92 544.83 o
1 35 1 24361.65 23205.72 568.64 o
3 35 1 22247.94 20917.61 1049.73 o
5 35 1 772.16 933.67 487.83 o
7 35 1 10483.15 10616.76 516.43 o
9 35 1 19614.85 18646.14 1689.74 o
1 37 1 14691.52 13235.23 457.73 o
3 37 1 16108.67 15353.46 580.99 o
5 37 1 11648.20 11175.97 770.95 o
2 0 2 8889.65 12332.62 914.40 o
6 0 2 165536.38 153438.39 4546.19 o
10 0 2 284794.41 315968.53 8627.02 o
14 0 2 190742.86 198514.05 8479.76 o
18 0 2 55704.65 60909.72 7371.16 o
22 0 2 20780.63 19799.78 2524.02 o
0 2 2 326324.91 309260.44 6647.03 o
2 2 2 25789.45 22517.26 498.95 o
4 2 2 161453.28 150925.59 1665.53 o
6 2 2 10168.71 10378.52 394.32 o
8 2 2 226776.56 234776.94 2293.92 o
10 2 2 57312.62 61214.40 747.43 o
12 2 2 101355.52 97398.68 1726.47 o
14 2 2 35333.32 33267.85 604.02 o
16 2 2 34883.80 38462.95 1005.91 o
18 2 2 22932.53 22711.43 1105.07 o
20 2 2 7780.55 8139.07 1057.06 o
22 2 2 8263.27 8600.73 2305.32 o
2 4 2 732821.50 801747.44 10762.89 o
4 4 2 769.13 702.74 270.27 o
6 4 2 39512.02 44063.66 873.22 o
8 4 2 25338.73 23375.25 421.51 o
10 4 2 134520.92 134974.72 2068.06 o
12 4 2 13053.68 13280.88 433.07 o
14 4 2 106481.91 111164.52 2295.18 o
16 4 2 13151.98 13778.44 550.03 o
18 4 2 34175.64 34550.93 1526.17 o
20 4 2 130.98 45.65 927.11 o
22 4 2 18067.61 13893.96 5167.72 o
0 6 2 249082.09 259684.22 4164.66 o
2 6 2 85120.60 76692.85 1644.62 o
4 6 2 846919.19 994298.50 14440.60 o
6 6 2 49775.45 47323.88 893.45 o
8 6 2 45518.33 45495.72 592.05 o
10 6 2 11302.37 11371.07 412.25 o
12 6 2 94656.83 99575.50 975.12 o
14 6 2 17290.78 18168.88 508.20 o
16 6 2 14566.81 14924.20 521.22 o
18 6 2 3579.18 3606.31 653.95 o
20 6 2 3441.97 4259.46 826.44 o
22 6 2 556.29 539.31 969.81 o
2 8 2 55377.57 53485.32 1329.07 o
4 8 2 26475.70 23210.69 372.26 o
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