#------------------------------------------------------------------------------
#$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $
#$Revision: 691 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016928.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_2016928_Fobs
loop_
_publ_author_name
'Hegetschweiler, Kaspar'
'Stucky, Stefan'
'Morgenstern, Bernd'
'Neis, Christian'
'Weyherm\"uller, Thomas'
_publ_section_title
;
 Redetermination of
 bis[\m~3~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositolato(3--)]tribismuth(III)
 trichloride hexahydrate
;
_journal_coeditor_code           LN3118
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m1
_journal_page_last               m3
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   8.0903
_cell_length_b                   8.0903
_cell_length_c                   35.6120
_exptl_crystal_F_000             1638.00
_reflns_d_resolution_high        0.6196
_[local]_cod_data_source_file    ln3118Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 6338 Hegteschweiler in R32 (No.155)'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            761.72
_shelx_F_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
1 1 0 250848.98 93518.93 14420.52 o
-1 2 0 228449.70 77052.13 12003.54 o
2 2 0 91014.22 94662.67 1687.59 o
0 3 0 272202.53 153869.70 67076.47 o
3 3 0 15038.90 14550.41 238.25 o
-2 4 0 96131.62 101697.27 1679.17 o
1 4 0 41580.12 41561.90 425.54 o
4 4 0 67372.26 69955.59 1415.98 o
-1 5 0 33983.54 33251.39 368.66 o
2 5 0 17116.40 16155.73 222.01 o
5 5 0 38847.78 39607.55 912.02 o
-3 6 0 23702.13 24176.90 466.56 o
0 6 0 12119.54 12953.75 169.16 o
3 6 0 30466.52 29869.14 592.24 o
6 6 0 14130.32 12143.38 504.61 o
-2 7 0 13957.12 13293.13 183.52 o
1 7 0 22785.80 24047.66 427.54 o
4 7 0 37423.32 36392.12 923.08 o
-4 8 0 73228.55 76308.05 1473.21 o
-1 8 0 23854.86 24859.79 348.41 o
2 8 0 12038.70 12616.49 270.98 o
-3 9 0 39547.92 39189.84 548.29 o
0 9 0 420.51 689.34 58.22 o
3 9 0 3364.36 2710.11 104.00 o
-5 10 0 26330.48 28643.65 752.76 o
-2 10 0 11206.10 10948.17 266.39 o
1 10 0 6025.99 5870.12 233.97 o
-4 11 0 40617.31 40028.41 1038.21 o
-1 11 0 6277.94 5675.81 191.15 o
-6 12 0 22421.97 21505.11 684.81 o
-3 12 0 4732.93 4123.65 186.85 o
-1 1 1 65888.85 65572.70 1128.52 o
-3 2 1 123826.48 118592.32 1279.07 o
0 2 1 74608.04 70122.55 751.55 o
-5 3 1 150249.92 149103.34 1565.97 o
-2 3 1 155402.81 151629.39 1896.42 o
1 3 1 28653.85 27987.94 290.52 o
-7 4 1 29513.57 30463.26 362.90 o
-4 4 1 195939.94 196694.06 2209.94 o
-1 4 1 21514.73 20930.59 235.71 o
2 4 1 40688.70 39712.84 437.68 o
-9 5 1 7512.16 7903.44 180.31 o
-6 5 1 124794.97 122625.83 1327.54 o
-3 5 1 140405.95 138018.45 1506.11 o
0 5 1 3344.55 3041.71 44.14 o
3 5 1 11580.70 11707.31 181.75 o
-11 6 1 1374.08 1670.42 72.87 o
-8 6 1 56092.57 56534.59 795.67 o
-5 6 1 114357.15 116766.81 1356.47 o
-2 6 1 41670.43 39705.14 452.73 o
1 6 1 7361.14 6488.44 99.01 o
4 6 1 5270.51 5504.08 128.94 o
-13 7 1 7233.76 6756.66 168.37 o
-10 7 1 1211.72 1172.54 74.43 o
-7 7 1 51598.00 51388.35 694.71 o
-4 7 1 36906.13 37364.57 461.62 o
-1 7 1 8204.10 7324.55 109.28 o
2 7 1 34070.80 33279.67 515.49 o
5 7 1 4342.46 4228.99 114.17 o
-12 8 1 2758.78 2684.86 88.20 o
-9 8 1 9496.94 9463.02 185.24 o
-6 8 1 53800.02 54215.63 765.73 o
-3 8 1 9357.07 9969.00 146.83 o
0 8 1 24059.09 23869.99 395.83 o
3 8 1 10064.55 9414.08 243.56 o
-11 9 1 2847.73 3195.82 115.86 o
-8 9 1 11733.35 11406.08 230.79 o
-5 9 1 7607.99 7809.93 125.70 o
-2 9 1 31693.20 30736.67 455.70 o
1 9 1 31638.46 31137.06 915.28 o
-10 10 1 400.69 327.12 45.10 o
-7 10 1 676.27 780.92 40.09 o
-4 10 1 4950.51 4948.36 116.37 o
-1 10 1 31512.57 32737.28 705.97 o
2 10 1 16102.55 13796.11 615.82 o
-9 11 1 2744.52 2821.17 182.88 o
-6 11 1 734.05 923.75 43.09 o
-3 11 1 11964.35 11417.18 269.29 o
0 11 1 25998.89 22826.32 1060.90 o
-8 12 1 3179.56 2786.78 109.06 o
-5 12 1 4182.98 4377.73 148.37 o
-2 12 1 15345.25 13157.96 580.09 o
-7 13 1 6813.39 6396.29 253.95 o
0 1 2 58582.34 50621.78 756.71 o
-2 2 2 80379.45 82173.82 983.10 o
1 2 2 101698.42 99416.05 1180.87 o
-4 3 2 32167.47 29363.80 309.27 o
-1 3 2 132035.48 132670.72 1691.10 o
2 3 2 153249.95 156342.61 1702.30 o
-6 4 2 38708.88 38123.27 430.10 o
-3 4 2 27301.94 24682.89 266.52 o
0 4 2 211806.06 207702.50 2300.72 o
3 4 2 35251.31 34016.12 412.69 o
-8 5 2 10376.43 10948.35 161.99 o
-5 5 2 104.30 215.72 13.55 o
-2 5 2 138348.80 137375.84 1460.95 o
1 5 2 120425.34 121984.68 1371.48 o
4 5 2 8600.17 8788.74 159.72 o
-10 6 2 4996.17 4818.04 139.47 o
-7 6 2 7670.65 7231.19 110.22 o
-4 6 2 41816.04 41606.27 467.57 o
-1 6 2 121392.34 123470.66 1384.61 o
2 6 2 56877.66 58656.61 815.54 o
5 6 2 639.71 839.81 40.90 o
-12 7 2 4269.00 3903.86 108.43 o
-9 7 2 35083.35 34521.38 538.08 o
-6 7 2 9318.79 8796.20 124.45 o
-3 7 2 42078.19 40958.28 509.85 o
0 7 2 52432.05 51576.47 623.88 o
3 7 2 1394.97 1470.92 64.92 o
6 7 2 8058.39 7494.47 201.51 o
-11 8 2 8792.25 8822.99 223.41 o
-8 8 2 21395.93 20855.27 338.70 o
-5 8 2 7600.10 7951.78 114.48 o
-2 8 2 51761.78 53911.57 704.53 o
1 8 2 9161.46 9443.37 170.67 o
4 8 2 2121.55 2084.89 71.12 o
-10 9 2 31298.53 31289.16 680.73 o
-7 9 2 32568.49 31723.37 490.10 o
-4 9 2 9732.78 10101.66 169.28 o
-1 9 2 12354.77 12514.74 237.00 o
2 9 2 3641.22 3717.34 128.98 o
-12 10 2 16704.52 15581.74 491.56 o
-9 10 2 32646.09 32775.13 690.41 o
-6 10 2 5257.08 5422.05 119.44 o
-3 10 2 778.22 706.48 54.91 o
0 10 2 113.32 138.48 36.85 o
-11 11 2 21049.41 19439.80 1007.97 o
-8 11 2 10749.41 10396.51 360.98 o
-5 11 2 443.44 476.01 39.89 o
-2 11 2 3736.41 3738.75 119.12 o
-10 12 2 14995.82 12470.45 887.93 o
-7 12 2 3436.25 3454.49 108.34 o
-4 12 2 2491.26 2470.13 122.37 o
-6 13 2 7460.56 6398.30 310.84 o
2 2 3 96818.30 103193.69 1121.64 o
-3 3 3 84367.88 83922.99 854.21 o
0 3 3 83782.92 84112.70 870.21 o
3 3 3 15342.61 14435.53 179.78 o
-5 4 3 15967.01 15530.54 174.34 o
-2 4 3 105286.48 111996.41 1252.87 o
1 4 3 15806.54 15447.94 170.57 o
4 4 3 53734.98 52676.62 778.94 o
-7 5 3 24086.64 23564.61 315.37 o
-4 5 3 14234.33 14164.16 165.85 o
-1 5 3 14140.02 14087.19 165.69 o
2 5 3 24300.15 23804.74 317.65 o
5 5 3 45123.96 46206.70 809.36 o
-9 6 3 41878.48 42094.60 810.97 o
-6 6 3 1728.26 1997.13 37.08 o
-3 6 3 13999.87 12910.72 160.47 o
0 6 3 1785.34 2178.43 40.59 o
3 6 3 41761.86 43187.53 651.95 o
6 6 3 20366.97 19187.82 480.51 o
-11 7 3 26158.95 26071.30 566.27 o
-8 7 3 18697.13 18896.83 301.84 o
-5 7 3 24327.62 23951.68 317.50 o
-2 7 3 24560.55 23953.19 322.95 o
1 7 3 18716.93 19056.79 308.18 o
4 7 3 26100.11 26584.75 564.90 o
-10 8 3 13897.04 14734.27 306.48 o
-7 8 3 17091.88 16970.73 254.76 o
-4 8 3 58088.02 56199.93 726.19 o
-1 8 3 17101.52 17712.01 268.33 o
2 8 3 13934.54 14904.60 347.27 o
-12 9 3 4636.98 4003.09 138.20 o
-9 9 3 2942.65 3189.88 89.98 o
-6 9 3 44548.77 44920.09 651.38 o
-3 9 3 44363.69 45924.32 672.60 o
0 9 3 2936.30 3278.20 104.49 o
3 9 3 4652.66 4201.10 262.61 o
-11 10 3 1817.85 1590.09 92.54 o
-8 10 3 13929.13 13939.68 339.01 o
-5 10 3 40975.31 42965.42 818.60 o
-2 10 3 13960.70 14938.11 346.87 o
1 10 3 1835.02 1891.47 83.88 o
-10 11 3 1807.59 1539.76 75.99 o
-7 11 3 27541.27 27728.88 680.24 o
-4 11 3 27465.25 27554.03 592.65 o
-1 11 3 1810.99 1687.99 74.03 o
-9 12 3 4635.40 4485.38 135.67 o
-6 12 3 21933.86 20920.35 780.87 o
-3 12 3 4658.97 4546.15 140.69 o
-1 1 4 25027.42 24490.88 369.38 o
-3 2 4 81813.35 77061.43 805.67 o
0 2 4 52248.64 48065.65 500.67 o
-5 3 4 133345.41 131330.16 1393.89 o
-2 3 4 90619.36 83389.33 882.68 o
1 3 4 53802.87 54081.41 567.40 o
-7 4 4 56511.71 55753.50 657.02 o
-4 4 4 217860.58 223532.92 2872.36 o
-1 4 4 51114.92 50761.45 514.31 o
2 4 4 32703.06 31942.36 358.29 o
-9 5 4 8176.35 8397.64 159.39 o
-6 5 4 133033.52 132846.09 1455.43 o
-3 5 4 129116.34 128772.84 1397.94 o
0 5 4 2084.95 2650.13 38.82 o
3 5 4 9672.55 10209.61 150.67 o
-11 6 4 571.27 586.25 38.45 o
-8 6 4 48031.84 47666.79 665.95 o
-5 6 4 138910.11 140166.72 1613.64 o
-2 6 4 32936.00 32377.44 364.54 o
1 6 4 7145.56 6688.48 103.82 o
4 6 4 4168.56 4036.51 96.68 o
-13 7 4 6150.01 5630.55 153.08 o
-10 7 4 3297.90 3173.24 108.25 o
-7 7 4 58536.34 59604.69 773.31 o
-4 7 4 60746.13 60472.85 704.25 o
-1 7 4 8435.63 7847.76 114.06 o
2 7 4 22646.73 22623.36 371.35 o
5 7 4 3433.91 3276.74 95.34 o
-12 8 4 3626.44 3683.65 119.30 o
-9 8 4 8708.39 8300.34 158.50 o
-6 8 4 46780.40 46795.45 640.50 o
-3 8 4 9315.17 9448.94 134.02 o
0 8 4 26853.49 26467.99 439.86 o
3 8 4 11674.73 11269.13 272.15 o
-11 9 4 2358.50 2303.10 81.72 o
-8 9 4 9221.55 8795.10 167.32 o
-5 9 4 7962.61 8135.60 134.66 o
-2 9 4 23299.58 22886.70 362.27 o
1 9 4 26993.49 27514.85 653.20 o
-10 10 4 74.09 77.91 37.43 o
-7 10 4 3146.90 3091.09 112.99 o
-4 10 4 4298.16 4517.73 106.64 o
-1 10 4 27091.32 28823.61 728.05 o
2 10 4 13568.55 11960.88 381.10 o
-9 11 4 2424.44 2444.37 113.51 o
-6 11 4 883.22 994.51 54.20 o
-3 11 4 12601.25 12542.54 396.86 o
0 11 4 15418.26 15778.55 415.24 o
-8 12 4 4274.74 4256.80 117.50 o
-5 12 4 2769.52 2663.68 101.87 o
-2 12 4 12745.90 11090.05 596.05 o
-7 13 4 6259.94 5532.37 158.82 o
0 1 5 13075.94 14869.32 237.37 o
-2 2 5 31052.66 26359.78 319.87 o
1 2 5 103826.04 96897.89 1110.04 o
-4 3 5 59961.73 62006.52 620.69 o
-1 3 5 97711.61 90847.20 978.69 o
2 3 5 124893.23 121372.20 1368.15 o
-6 4 5 33382.03 32735.58 404.64 o
-3 4 5 56653.20 58374.30 618.75 o
0 4 5 194785.48 204607.59 2206.23 o
3 4 5 61011.53 61874.39 756.57 o
-8 5 5 11912.72 11094.64 179.27 o
-5 5 5 2295.83 2499.86 38.28 o
-2 5 5 132108.83 127584.04 1355.46 o
1 5 5 146427.06 145473.30 1675.47 o
4 5 5 8617.63 8820.36 166.43 o
-10 6 5 3898.11 3790.24 86.76 o
-7 6 5 6789.98 6311.54 99.85 o
-4 6 5 30607.57 30081.61 354.21 o
-1 6 5 147283.67 147508.70 1796.21 o
2 6 5 44040.18 43432.05 575.33 o
5 6 5 534.02 550.05 37.02 o
-12 7 5 2946.54 3122.50 124.42 o
-9 7 5 16420.99 15808.12 324.29 o
-6 7 5 7848.47 7190.75 101.61 o
-3 7 5 63296.70 64467.02 772.87 o
0 7 5 56375.56 58185.70 733.85 o
3 7 5 4158.39 4242.25 101.28 o
-11 8 5 13615.60 13881.30 382.25 o
-8 8 5 30669.01 29322.78 587.90 o
-5 8 5 13032.27 12908.68 191.10 o
-2 8 5 46763.05 46619.45 634.85 o
1 8 5 10490.62 10368.85 204.17 o
4 8 5 4996.07 4930.79 137.64 o
-10 9 5 25708.24 25486.80 683.52 o
-7 9 5 18548.61 17277.23 273.60 o
-4 9 5 7080.47 7445.79 125.50 o
-1 9 5 8895.22 8812.03 174.43 o
2 9 5 1448.09 1535.31 67.16 o
-12 10 5 11873.11 10877.41 335.09 o
-9 10 5 24743.32 23336.97 811.46 o
-6 10 5 3966.77 3918.13 107.26 o
-3 10 5 4192.51 4238.55 91.00 o
0 10 5 35.82 97.89 36.29 o
-11 11 5 13720.63 12710.82 400.10 o
-8 11 5 13897.54 13680.41 302.12 o
-5 11 5 951.96 1040.00 49.86 o
-2 11 5 1484.35 1449.05 58.96 o
-10 12 5 11911.87 11670.82 320.94 o
-7 12 5 2681.28 2739.15 104.72 o
-4 12 5 5739.31 5319.16 173.61 o
1 1 6 127642.55 134671.44 2105.35 o
-1 2 6 121026.81 115839.98 4282.18 o
2 2 6 14473.71 13927.84 171.89 o
-3 3 6 144466.02 156191.47 1891.33 o
0 3 6 145790.30 155673.25 1670.61 o
3 3 6 16493.98 15635.28 189.44 o
-5 4 6 9308.70 9282.33 108.12 o
-2 4 6 23168.98 24090.75 268.68 o
1 4 6 9542.62 9252.47 106.77 o
4 4 6 87908.77 89125.95 1207.71 o
-7 5 6 30782.23 29323.23 398.32 o
-4 5 6 5620.13 5406.22 70.43 o
-1 5 6 5757.99 5303.97 67.19 o
2 5 6 30552.54 29630.08 378.29 o
5 5 6 49774.84 49211.11 867.01 o
-9 6 6 34393.67 33493.73 549.87 o
-6 6 6 7729.14 7552.14 106.72 o
-3 6 6 20714.75 19581.41 229.22 o
0 6 6 7772.37 7515.17 102.09 o
3 6 6 34531.96 35267.50 560.78 o
6 6 6 21669.71 20078.06 705.27 o
-11 7 6 33698.61 35372.21 744.50 o
-8 7 6 32281.08 33868.51 512.21 o
-5 7 6 24045.80 23443.19 291.56 o
-2 7 6 23812.01 23207.51 305.91 o
1 7 6 32564.91 33235.27 489.24 o
4 7 6 33689.78 35277.45 695.76 o
-10 8 6 17452.93 17327.07 448.56 o
-7 8 6 32576.33 33432.23 492.56 o
-4 8 6 84980.05 86104.95 1113.43 o
-1 8 6 32926.24 34359.88 505.31 o
2 8 6 17451.27 18024.50 377.09 o
-12 9 6 4291.61 3856.19 232.04 o
-9 9 6 2871.38 3222.96 85.20 o
-6 9 6 38011.78 37000.29 530.66 o
-3 9 6 38087.98 38152.70 539.64 o
0 9 6 2969.35 3293.03 106.48 o
3 9 6 4316.63 3828.06 147.65 o
-11 10 6 2224.82 2156.41 91.46 o
-8 10 6 12339.53 12383.55 349.46 o
-5 10 6 45853.77 45963.76 798.67 o
-2 10 6 12322.09 12538.95 241.28 o
1 10 6 2241.16 2173.93 81.00 o
-10 11 6 1886.29 1998.06 75.08 o
-7 11 6 32164.38 32256.71 696.26 o
-4 11 6 32245.65 33416.33 699.29 o
-1 11 6 1899.11 1805.12 69.86 o
-9 12 6 5469.20 4974.76 197.18 o
-6 12 6 20305.95 19820.50 465.90 o
-3 12 6 5473.79 4835.25 258.88 o
-1 1 7 482.86 811.59 20.09 o
-3 2 7 151208.81 149647.28 1619.73 o
0 2 7 58579.23 61275.45 660.00 o
-5 3 7 141242.00 141737.03 1544.89 o
-2 3 7 149756.28 150024.95 1605.87 o
1 3 7 32417.12 30876.75 333.22 o
-7 4 7 46919.16 45387.24 551.69 o
-4 4 7 135954.25 132335.25 1409.96 o
-1 4 7 29358.18 28018.94 285.72 o
2 4 7 37816.51 38001.42 449.98 o
-9 5 7 12018.14 12653.42 227.61 o
-6 5 7 162219.16 166905.47 1951.70 o
-3 5 7 138685.45 139131.59 1522.29 o
0 5 7 13767.35 15318.13 182.47 o
3 5 7 11757.51 11746.10 179.53 o
-11 6 7 2178.81 2106.70 68.18 o
-8 6 7 47586.80 47318.50 706.67 o
-5 6 7 173838.02 182591.97 2129.60 o
-2 6 7 39497.95 40323.75 460.88 o
1 6 7 8434.98 7752.21 119.48 o
4 6 7 4624.07 4695.25 94.50 o
-10 7 7 2466.85 2517.39 75.47 o
-7 7 7 43335.71 41752.96 600.16 o
-4 7 7 45236.59 44359.41 500.22 o
-1 7 7 11916.52 11152.04 163.22 o
2 7 7 17730.55 17449.60 299.94 o
5 7 7 3089.35 3178.82 98.20 o
-12 8 7 3098.57 2934.63 92.18 o
-9 8 7 13533.18 12976.60 324.90 o
-6 8 7 45400.82 44888.00 601.03 o
-3 8 7 10035.85 9859.70 155.64 o
0 8 7 20773.51 20451.10 338.68 o
3 8 7 9521.00 9507.87 249.04 o
-11 9 7 2482.09 2536.79 122.91 o
-8 9 7 13783.70 13640.59 319.11 o
-5 9 7 12443.74 13138.01 202.47 o
-2 9 7 16378.11 15816.22 237.60 o
1 9 7 27528.74 27785.23 716.79 o
-10 10 7 317.28 472.03 46.42 o
-7 10 7 2136.21 1988.58 64.74 o
-4 10 7 6271.61 6045.93 162.73 o
-1 10 7 29919.60 29551.03 583.36 o
2 10 7 13432.14 12752.33 461.19 o
-9 11 7 3153.78 3083.59 128.26 o
-6 11 7 3181.72 3070.86 91.03 o
-3 11 7 9507.83 9004.82 232.41 o
0 11 7 9157.15 9113.60 297.50 o
-8 12 7 3481.34 3439.96 147.14 o
-5 12 7 1905.84 1735.55 117.71 o
-2 12 7 11956.02 11321.29 343.91 o
0 1 8 558.32 1333.19 22.85 o
-2 2 8 89909.10 92886.77 974.95 o
1 2 8 156407.05 158858.73 1752.29 o
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