#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016340.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_2016340_Fobs
loop_
_publ_author_name
'Keller, E.'
'Kr\"amer, V.'
_publ_section_title
;
 Bi~5~O~7~Br and its structural relation to \a-Bi~5~O~7~I
;
_journal_coeditor_code           IZ3029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i109
_journal_page_last               i111
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   16.0866
_cell_length_b                   5.2965
_cell_length_c                   23.0222
_exptl_crystal_F_000             4048.00
_reflns_d_resolution_high        0.7361
_[local]_cod_data_source_file    iz3029Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Bi5O7Brm in Cmca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2724.16
_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+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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
2 0 0 435332.06 439159.72 7525.03 o
4 0 0 1936.49 4285.15 4256.23 o
6 0 0 7421032.50 7898007.50 48728.24 o
8 0 0 563275.94 574417.06 32373.93 o
10 0 0 82435.30 82055.91 14841.34 o
12 0 0 3644015.75 3680078.00 69337.29 o
14 0 0 356176.88 345949.88 26627.66 o
16 0 0 142527.34 144449.81 23865.62 o
18 0 0 1178856.13 1133787.13 47739.29 o
20 0 0 208011.47 224294.20 26466.38 o
0 2 0 6040185.50 5616389.50 78412.79 o
2 2 0 188197.66 189875.11 13338.30 o
4 2 0 6358.56 4844.50 3883.41 o
6 2 0 5219225.50 5089569.50 80358.80 o
8 2 0 304446.81 306834.59 10710.50 o
10 2 0 41311.46 49155.08 8083.81 o
12 2 0 2092483.00 2115568.50 32244.33 o
14 2 0 236765.11 237896.05 9957.34 o
16 2 0 83795.26 89394.51 11466.77 o
18 2 0 917725.88 905548.44 41757.98 o
20 2 0 133564.83 179206.58 30809.63 o
0 4 0 1463773.63 1443084.00 51896.72 o
2 4 0 23820.69 9579.92 10340.03 o
4 4 0 2826.69 -1542.47 6480.03 o
6 4 0 1011113.75 976599.75 27501.92 o
8 4 0 50882.06 37993.80 8167.17 o
10 4 0 2804.34 8680.29 7106.20 o
12 4 0 706103.56 662329.25 19969.45 o
14 4 0 55544.73 64319.73 8055.41 o
16 4 0 22773.57 28965.42 9057.10 o
18 4 0 244037.69 268880.41 35515.66 o
2 6 0 25.29 25602.54 21084.44 o
4 6 0 384.16 5312.95 28238.14 o
6 6 0 101084.99 66676.25 34154.32 o
8 6 0 558.39 543.85 23761.89 o
10 6 0 39.56 17946.88 25853.54 o
1 1 1 33271.81 28777.02 3275.91 o
3 1 1 79052.52 70390.79 2711.03 o
5 1 1 48884.23 52025.81 3596.10 o
7 1 1 2541.65 3218.57 2793.42 o
9 1 1 24722.04 25752.35 3493.07 o
11 1 1 18468.35 23365.00 4212.04 o
13 1 1 698.19 -915.72 3875.63 o
15 1 1 10741.33 13653.29 7400.92 o
17 1 1 7242.38 7226.55 7622.11 o
19 1 1 55.55 40.95 7828.39 o
0 2 1 423972.81 361206.06 24287.66 o
2 2 1 161.33 -668.43 2916.14 o
4 2 1 19465.21 18347.75 3117.61 o
6 2 1 336405.19 336229.16 8104.56 o
8 2 1 6298.95 4350.47 3472.59 o
10 2 1 38269.27 41707.57 5535.71 o
12 2 1 135505.75 149307.75 9003.74 o
14 2 1 11753.57 9263.55 4200.02 o
16 2 1 40474.58 41997.97 7858.67 o
18 2 1 54560.86 60997.78 10739.02 o
20 2 1 9294.79 -796.72 13304.72 o
1 3 1 89683.98 85139.87 8515.28 o
3 3 1 307490.78 265043.97 7784.28 o
5 3 1 141877.20 127999.56 6208.49 o
7 3 1 17491.13 17511.53 4581.16 o
9 3 1 150614.50 153491.30 7509.89 o
11 3 1 79456.92 90384.58 8139.69 o
13 3 1 2607.29 6009.28 4083.50 o
15 3 1 69969.43 81753.58 6029.93 o
17 3 1 38143.90 44900.43 5553.10 o
19 3 1 29.31 -8470.03 8470.03 o
0 4 1 580059.00 576920.44 24799.44 o
2 4 1 2440.07 -3350.92 6595.26 o
4 4 1 28962.22 26911.47 5811.44 o
6 4 1 402204.75 391004.41 10549.47 o
8 4 1 4931.77 -726.29 4468.10 o
10 4 1 69867.98 76357.34 6898.74 o
12 4 1 238770.00 235366.75 8436.57 o
14 4 1 10745.35 8364.32 5399.28 o
16 4 1 77752.00 86633.10 7338.54 o
18 4 1 82190.39 73991.14 24691.61 o
1 5 1 46447.47 40892.47 8032.12 o
3 5 1 266047.59 274943.63 12352.37 o
5 5 1 67956.07 64181.13 8064.62 o
7 5 1 15188.35 10544.99 6507.50 o
9 5 1 182691.86 167185.67 11859.99 o
11 5 1 59007.68 63368.29 9029.48 o
13 5 1 1461.85 8438.03 6699.92 o
15 5 1 93631.79 67067.63 17564.10 o
0 6 1 216747.20 232782.06 27851.76 o
2 6 1 8935.53 12165.48 12153.10 o
4 6 1 32156.96 17698.83 28410.19 o
6 6 1 211713.86 230880.84 45606.61 o
8 6 1 815.51 7010.72 8356.41 o
10 6 1 51171.63 17490.99 27742.89 o
3 7 1 128527.11 189204.55 17246.08 o
0 0 2 304781.56 337734.47 7084.98 o
2 0 2 167447.75 164354.84 3228.20 o
4 0 2 208425.39 223535.00 5918.72 o
6 0 2 52094.79 57712.97 4323.04 o
8 0 2 29464.90 32961.22 4142.27 o
10 0 2 225165.03 225748.42 9291.45 o
12 0 2 96780.47 113600.30 9546.34 o
14 0 2 2013.40 775.04 9967.80 o
16 0 2 228709.39 226403.11 16669.93 o
18 0 2 4550.88 10323.86 11549.12 o
20 0 2 598.78 9116.48 12864.05 o
1 1 2 38654.55 43622.50 2270.86 o
3 1 2 1364.43 2260.39 1999.00 o
5 1 2 3477.77 2170.36 1973.45 o
7 1 2 100099.88 106932.48 4130.67 o
9 1 2 353.77 470.27 2713.31 o
11 1 2 278.17 53.63 3980.43 o
13 1 2 102678.74 121759.25 7818.16 o
15 1 2 93.25 312.74 6825.64 o
17 1 2 43.67 1711.37 7642.54 o
19 1 2 85082.16 95030.41 11665.39 o
0 2 2 14996.29 27997.43 7627.41 o
2 2 2 122805.03 121594.20 5009.74 o
4 2 2 181029.83 170423.52 4021.36 o
6 2 2 101444.82 120341.41 5179.47 o
8 2 2 43351.43 50903.06 4927.63 o
10 2 2 202529.45 196680.05 6654.37 o
12 2 2 7537.89 13181.99 4596.56 o
14 2 2 11481.08 12164.50 4344.02 o
16 2 2 153971.41 179984.03 11103.48 o
18 2 2 8049.63 232.88 7909.48 o
20 2 2 5097.45 5062.06 18491.17 o
1 3 2 71330.93 80527.47 8309.44 o
3 3 2 6245.91 10355.25 3809.81 o
5 3 2 47501.85 53352.36 3992.51 o
7 3 2 74078.25 86050.11 6381.18 o
9 3 2 2472.14 5391.67 4510.94 o
11 3 2 18466.51 20138.84 4504.44 o
13 3 2 66505.03 77212.79 6340.97 o
15 3 2 1603.82 1820.65 4537.82 o
17 3 2 7340.58 6201.18 5030.90 o
19 3 2 50282.30 34588.18 13683.05 o
0 4 2 5280.02 45222.38 13841.26 o
2 4 2 84529.24 82782.40 9867.03 o
4 4 2 121802.48 115482.39 8105.10 o
6 4 2 4468.51 26715.27 5511.53 o
8 4 2 61968.91 74176.22 8915.17 o
10 4 2 95845.15 90792.94 8378.59 o
12 4 2 27.57 14797.27 5564.44 o
14 4 2 40240.91 50473.11 6990.02 o
16 4 2 61183.61 60165.57 8059.24 o
1 5 2 63588.89 62180.79 8676.06 o
3 5 2 28696.84 43018.18 8042.32 o
5 5 2 67721.47 79157.27 8991.03 o
7 5 2 39174.95 28212.42 8637.54 o
9 5 2 15613.65 32577.01 6891.70 o
11 5 2 44444.74 47319.43 8621.58 o
13 5 2 24526.44 13764.05 8243.21 o
15 5 2 8332.90 12005.74 14488.91 o
0 6 2 33087.50 103183.04 13933.23 o
2 6 2 50043.00 68868.16 10038.20 o
4 6 2 39700.99 55714.36 9575.29 o
6 6 2 15834.06 69903.30 14198.43 o
8 6 2 47236.73 68360.63 12749.34 o
10 6 2 26213.31 23681.13 25647.59 o
3 7 2 33336.46 124350.65 14853.46 o
1 1 3 2450.73 2235.34 1588.82 o
3 1 3 85496.77 83359.05 2745.49 o
5 1 3 6752.22 8333.15 2159.76 o
7 1 3 411.01 603.74 2284.80 o
9 1 3 55025.46 61687.70 4372.52 o
11 1 3 14950.90 17135.38 4759.63 o
13 1 3 5817.20 1173.21 4884.73 o
15 1 3 19001.80 16768.23 6442.55 o
17 1 3 9495.50 14567.43 8100.68 o
19 1 3 9771.38 14098.25 8173.94 o
0 2 3 142469.34 128898.13 6352.79 o
2 2 3 42569.02 41955.68 2644.46 o
4 2 3 39195.12 36707.54 2396.73 o
6 2 3 179576.44 169199.38 4086.09 o
8 2 3 45814.53 54383.13 4352.31 o
10 2 3 11162.56 9655.52 3995.87 o
12 2 3 95630.29 107711.13 6865.80 o
14 2 3 42164.82 49488.64 6345.84 o
16 2 3 17.87 -3675.37 4945.23 o
18 2 3 39403.36 42053.11 8170.81 o
20 2 3 16438.21 12593.08 17780.93 o
1 3 3 1979.63 191.17 5171.45 o
3 3 3 363762.94 347899.81 6997.62 o
5 3 3 27617.96 29213.69 3493.80 o
7 3 3 6653.80 7550.69 4111.83 o
9 3 3 235994.50 230726.28 7326.94 o
11 3 3 49097.91 51592.93 5867.26 o
13 3 3 39543.71 38450.15 5361.97 o
15 3 3 92222.36 106282.73 7561.29 o
17 3 3 37864.88 36169.66 7012.61 o
19 3 3 52360.38 69646.19 14193.08 o
0 4 3 383881.56 376026.97 25214.41 o
2 4 3 49875.72 54326.29 5878.76 o
4 4 3 32421.67 29693.90 4711.68 o
6 4 3 288531.84 274923.72 9155.31 o
8 4 3 66650.13 77762.59 6750.52 o
10 4 3 4898.11 3963.32 4525.64 o
12 4 3 202029.14 209705.08 9367.62 o
14 4 3 47537.90 51526.48 7096.72 o
16 4 3 345.60 1480.11 6279.99 o
1 5 3 698.94 -3823.13 3823.13 o
3 5 3 281232.03 261348.47 14294.87 o
5 5 3 6971.21 6640.35 5748.90 o
7 5 3 23548.46 24994.27 6543.21 o
9 5 3 181215.00 178142.73 10414.76 o
11 5 3 18654.46 14807.46 6476.48 o
13 5 3 52391.92 51269.84 9435.59 o
15 5 3 78527.29 68281.52 18562.16 o
0 6 3 259833.42 294440.16 30015.36 o
2 6 3 19949.96 22327.00 7503.79 o
4 6 3 4598.16 5307.36 6959.48 o
6 6 3 245621.34 263188.16 15422.72 o
8 6 3 22089.41 28960.30 16293.04 o
10 6 3 67.89 -3090.29 13238.34 o
3 7 3 93509.42 110867.23 16322.47 o
0 0 4 33157.75 57206.81 5838.61 o
2 0 4 2409.63 2016.85 2273.86 o
4 0 4 1066.34 2534.94 2171.44 o
6 0 4 12315.05 19129.83 3700.61 o
8 0 4 382.37 -113.94 3537.49 o
10 0 4 840.96 796.61 4559.43 o
12 0 4 12825.28 10287.44 7562.04 o
14 0 4 4.71 633.62 10479.47 o
16 0 4 87.64 271.83 9953.23 o
18 0 4 1108.28 797.13 10224.61 o
20 0 4 2.66 593.92 12127.51 o
1 1 4 108324.17 109173.71 4339.77 o
3 1 4 6962171.00 6771284.00 108807.92 o
5 1 4 284139.44 277169.13 5815.76 o
7 1 4 4372.90 9960.20 2646.29 o
9 1 4 4222469.50 4356210.50 57243.17 o
11 1 4 400579.38 407995.63 9685.50 o
13 1 4 43177.62 47109.60 6350.24 o
15 1 4 1785861.75 1784203.75 24330.05 o
17 1 4 286278.78 301170.91 13892.10 o
19 1 4 100604.97 107909.45 11950.23 o
0 2 4 7514.83 9867.54 2825.85 o
2 2 4 54.06 -521.24 1541.37 o
4 2 4 82.63 989.81 1611.70 o
6 2 4 21478.31 25406.25 2640.65 o
8 2 4 199.93 -612.46 2317.28 o
10 2 4 141.28 -3140.89 3606.14 o
12 2 4 499.77 3925.41 4213.20 o
14 2 4 83.28 -895.99 4699.47 o
16 2 4 132.70 -3171.87 5286.15 o
18 2 4 9216.10 3074.26 6589.18 o
20 2 4 63.44 -9914.71 14307.30 o
1 3 4 42935.65 49121.35 3962.08 o
3 3 4 2628907.75 2627304.75 36798.86 o
5 3 4 126028.66 124090.70 6572.55 o
7 3 4 21.40 188.04 3439.16 o
9 3 4 1660253.00 1675721.75 19907.48 o
11 3 4 139927.55 150350.45 7053.58 o
13 3 4 17955.53 16141.44 4746.86 o
15 3 4 780646.25 756942.06 15619.52 o
17 3 4 97849.30 113442.34 9363.37 o
19 3 4 36996.54 59631.14 13350.41 o
0 4 4 16113.07 13169.91 6301.41 o
2 4 4 2416.20 1532.56 3612.61 o
4 4 4 2065.67 328.93 4695.10 o
6 4 4 854.44 837.66 4606.30 o
8 4 4 1948.98 301.62 4274.72 o
10 4 4 745.91 -3602.60 4493.95 o
12 4 4 11234.44 6961.16 5916.05 o
14 4 4 576.18 -486.01 5615.71 o
16 4 4 1665.43 -539.36 6629.37 o
1 5 4 3590.99 1817.74 4306.71 o
3 5 4 405397.09 406590.56 14475.50 o
5 5 4 13942.46 9351.17 6328.05 o
7 5 4 313.61 25.18 5616.65 o
9 5 4 262587.22 253606.20 11549.29 o
11 5 4 10269.51 7622.54 6331.64 o
13 5 4 2470.99 3036.27 6489.78 o
15 5 4 142400.39 98417.77 37927.05 o
0 6 4 457.31 -8669.29 13237.65 o
2 6 4 2164.72 -729.14 6741.07 o
4 6 4 1048.03 -772.92 7131.21 o
6 6 4 5487.59 11868.59 7861.41 o
8 6 4 918.09 5721.52 7744.24 o
10 6 4 1470.33 9393.18 13827.57 o
1 7 4 69.01 34429.55 23176.15 o
3 7 4 8677.85 58299.75 35414.09 o
1 1 5 2676.60 4249.27 2376.30 o
3 1 5 168935.44 153245.02 4787.97 o
5 1 5 36.26 1261.64 2052.14 o
7 1 5 13803.91 15169.31 3415.43 o
9 1 5 93136.31 108034.24 6096.57 o
11 1 5 3115.66 4151.17 4692.99 o
13 1 5 15088.53 17122.42 5626.27 o
15 1 5 35098.40 39212.86 7313.10 o
17 1 5 3196.68 2344.73 7465.01 o
19 1 5 14429.84 17561.47 8845.21 o
0 2 5 111799.06 104237.27 5477.09 o
2 2 5 17350.21 16521.35 2019.17 o
4 2 5 35988.42 35898.17 2493.16 o
6 2 5 103924.38 96747.87 3785.45 o
8 2 5 32498.07 37827.09 3660.85 o
10 2 5 13191.24 12768.81 4123.47 o
12 2 5 83192.83 93795.05 7456.20 o
14 2 5 33669.32 34092.23 6030.75 o
16 2 5 419.99 -5432.33 5432.33 o
18 2 5 23666.12 29004.31 7587.04 o
20 2 5 17697.73 33470.16 17530.00 o
1 3 5 17776.95 21200.17 3590.19 o
3 3 5 653889.81 630988.81 9448.82 o
5 3 5 258.44 645.79 2747.88 o
7 3 5 55388.84 64770.66 5157.36 o
9 3 5 401741.75 399706.19 8973.75 o
11 3 5 9196.65 9576.92 4104.74 o
13 3 5 84168.84 93275.66 7901.70 o
15 3 5 168698.83 176616.78 9599.00 o
17 3 5 14663.22 12287.45 6262.00 o
0 4 5 191333.48 190357.45 10672.48 o
2 4 5 54429.96 56545.45 5578.80 o
4 4 5 38430.25 32051.57 5838.65 o
6 4 5 208665.14 212393.86 11972.80 o
8 4 5 56996.36 65179.12 9807.26 o
10 4 5 16318.98 15134.91 5895.20 o
12 4 5 111937.13 138924.50 11230.15 o
14 4 5 54871.54 51514.89 10985.31 o
16 4 5 1372.44 1354.68 6857.18 o
1 5 5 20130.72 27555.96 5730.22 o
3 5 5 454441.75 442370.06 15269.81 o
5 5 5 990.94 -5945.76 5945.76 o
7 5 5 61426.39 57698.16 8574.57 o
9 5 5 303525.06 303280.72 13274.82 o
11 5 5 2773.88 3199.82 6584.59 o
13 5 5 84289.20 85450.42 10432.35 o
15 5 5 140968.55 169414.36 25117.03 o
0 6 5 157739.58 184535.81 25909.68 o
2 6 5 35217.17 39385.23 8894.36 o
4 6 5 21636.26 26604.10 8191.08 o
6 6 5 107876.68 136330.11 11702.21 o
8 6 5 40610.44 49705.15 10907.35 o
10 6 5 7314.77 6719.27 14146.23 o
1 7 5 21433.51 14961.23 16423.28 o
3 7 5 142034.70 158844.83 32840.59 o
0 0 6 17764.28 24109.56 8851.27 o
2 0 6 3599.94 4661.34 3018.51 o
4 0 6 8169.15 6807.36 2567.49 o
6 0 6 20659.37 24401.86 3028.35 o
8 0 6 21995.51 22889.87 4987.56 o
10 0 6 59923.35 66656.29 7294.16 o
12 0 6 6433.87 15416.81 6775.04 o
14 0 6 23220.33 23910.59 10603.40 o
16 0 6 80369.91 90960.53 15248.67 o
18 0 6 1134.24 4518.58 10424.82 o
20 0 6 8355.52 8332.63 12165.90 o
1 1 6 383409.56 385025.06 7324.83 o
3 1 6 456661.63 471049.06 6492.91 o
5 1 6 141196.13 138905.14 3853.69 o
7 1 6 528005.13 533807.44 10096.49 o
9 1 6 170718.20 166291.86 6668.98 o
11 1 6 65283.60 86815.54 7028.47 o
13 1 6 373647.94 376348.38 10410.26 o
15 1 6 55500.89 50373.70 7929.77 o
17 1 6 23523.45 38172.30 7623.61 o
19 1 6 217065.44 222292.72 13878.36 o
0 2 6 8791.75 19283.34 3182.42 o
2 2 6 1214.01 1467.84 1761.84 o
4 2 6 24900.88 28396.09 2431.96 o
6 2 6 14459.27 13926.96 2682.94 o
8 2 6 2062.59 5081.94 2961.41 o
10 2 6 52292.44 57212.53 6335.51 o
12 2 6 150.53 -99.34 4721.11 o
14 2 6 2904.22 -2092.86 4740.98 o
16 2 6 66612.91 67066.20 7810.83 o
18 2 6 11941.17 13898.46 7292.88 o
20 2 6 1007.28 3890.60 13930.86 o
1 3 6 219453.13 215257.78 6207.02 o
3 3 6 52082.44 88653.54 3917.24 o
5 3 6 148836.66 144479.98 4580.29 o
7 3 6 226613.42 214066.09 6582.70 o
9 3 6 31599.86 57098.49 6597.68 o
11 3 6 66800.12 78592.98 6925.09 o
13 3 6 175517.14 180149.47 9058.88 o
15 3 6 9982.36 12354.89 6407.36 o
17 3 6 29524.60 30188.88 9275.87 o
0 4 6 34524.47 39999.95 12532.46 o
2 4 6 25610.06 28747.69 5736.18 o
4 4 6 36441.09 40578.72 7320.11 o
6 4 6 8078.67 13989.47 6045.17 o
8 4 6 15010.89 23101.74 6018.79 o
10 4 6 40331.14 34012.74 7048.32 o
12 4 6 26167.61 30952.16 7217.62 o
14 4 6 10539.41 14917.47 6560.56 o
16 4 6 23156.86 22264.19 7932.35 o
1 5 6 89647.74 87248.30 7729.33 o
3 5 6 8996.63 75751.94 9363.95 o
5 5 6 89498.99 104143.34 10655.37 o
7 5 6 59027.54 58992.71 9020.72 o
9 5 6 3513.30 36219.80 8355.38 o
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