#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011767.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_2011767_Fobs
loop_
_publ_author_name
'Rapin, Jean-Philippe'
'Fran\,cois, Michel'
_publ_section_title
;
 The double-layered hydroxide
 3CaO·Al~2~O~3~·0.5CaBr~2~·0.5CaCl~2~·10H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              137
_journal_page_last               138
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.7537
_cell_length_b                   5.7537
_cell_length_c                   48.1080
_exptl_crystal_F_000             915.84
_reflns_d_resolution_high        0.6825
_[local]_cod_data_source_file    iz1005Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' C4A19 clorure0.45-Bromure0.55  (R-3c)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            331.56
_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+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'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+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'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+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z-1/2'
'x-y, -y, -z-1/2'
'-x, -x+y, -z-1/2'
'-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-1/6'
'x-y+2/3, -y+1/3, -z-1/6'
'-x+2/3, -x+y+1/3, -z-1/6'
'-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+1/6'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
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 2 0 97407.00 97643.16 3170.00 o
0 3 0 109930.62 106242.26 3422.55 o
-2 4 0 54219.70 54862.55 2068.10 o
-1 5 0 23923.97 23830.44 640.29 o
-3 6 0 15750.89 15538.42 703.61 o
0 6 0 8638.34 8468.42 590.53 o
-2 7 0 14760.96 15400.34 447.14 o
-4 8 0 5795.72 5741.94 327.93 o
-2 3 1 1398.01 1299.01 54.20 o
-1 4 1 3902.27 4023.40 141.62 o
-3 5 1 390.36 296.00 33.76 o
-5 6 1 50.84 49.27 49.25 o
-2 6 1 545.32 424.09 50.39 o
-4 7 1 597.23 719.70 76.02 o
-1 7 1 305.00 130.48 73.82 o
-6 8 1 264.41 99.26 158.31 o
-3 8 1 128.98 165.10 79.01 o
0 1 2 5467.71 6047.26 212.34 o
-2 2 2 15598.85 16605.14 655.86 o
-1 3 2 8115.14 8016.94 263.58 o
-3 4 2 240.59 272.34 24.42 o
0 4 2 27.10 37.69 32.67 o
-5 5 2 1120.21 1222.52 95.49 o
-2 5 2 1577.76 1662.18 65.73 o
-4 6 2 795.77 717.34 59.85 o
-1 6 2 880.40 828.98 70.03 o
-6 7 2 7.03 64.86 74.84 o
-3 7 2 4.83 -25.07 59.93 o
0 7 2 31.87 46.49 113.08 o
-5 8 2 16.63 177.02 160.82 o
-2 8 2 15.83 -80.41 80.41 o
-1 2 3 3476.08 3682.96 109.84 o
-2 4 3 246.07 415.92 26.48 o
-4 5 3 396.03 501.02 44.60 o
-1 5 3 183.62 210.64 37.69 o
-3 6 3 65.01 93.86 41.64 o
-5 7 3 312.88 296.61 77.10 o
-2 7 3 167.66 371.58 74.88 o
-4 8 3 66.58 151.20 96.12 o
-1 1 4 1362.14 1405.96 69.10 o
0 2 4 19053.97 20507.65 936.05 o
-2 3 4 329.12 476.69 24.83 o
-4 4 4 289.13 283.96 41.46 o
-1 4 4 940.57 872.23 39.86 o
-3 5 4 2488.42 2517.19 91.80 o
0 5 4 4130.90 3889.95 197.26 o
-5 6 4 382.72 359.31 101.77 o
-2 6 4 57.51 35.81 42.65 o
-7 7 4 911.10 887.05 147.00 o
-4 7 4 232.08 301.38 126.27 o
-1 7 4 97.82 168.45 72.81 o
-6 8 4 171.78 200.01 88.19 o
-3 8 4 733.71 493.78 340.50 o
-1 3 5 5355.14 5960.46 179.89 o
-3 4 5 5116.53 4826.74 161.67 o
-2 5 5 8.90 20.28 28.39 o
-4 6 5 1074.85 1209.85 70.12 o
-1 6 5 2.30 -45.70 45.70 o
-6 7 5 388.13 175.23 83.36 o
-3 7 5 180.91 85.05 65.30 o
-5 8 5 9.10 191.82 124.39 o
-2 8 5 94.16 214.85 109.31 o
0 0 6 56787.24 44480.57 2073.13 o
-1 2 6 10.19 47.35 10.19 o
-3 3 6 17135.07 17204.46 778.99 o
0 3 6 12345.48 12477.73 521.42 o
-2 4 6 5835.74 6125.92 199.42 o
-4 5 6 4081.09 4121.33 125.19 o
-1 5 6 6399.62 6382.78 207.41 o
-6 6 6 6160.37 6086.21 315.37 o
-3 6 6 4584.03 4684.27 163.41 o
0 6 6 1587.15 1521.55 148.26 o
-5 7 6 5965.51 6029.15 254.54 o
-2 7 6 7692.63 8121.08 311.66 o
-4 8 6 3171.39 3056.37 159.32 o
-2 3 7 638.57 525.88 31.65 o
-1 4 7 186.57 164.68 30.15 o
-3 5 7 840.64 948.46 49.73 o
-5 6 7 108.83 93.82 54.17 o
-2 6 7 0.21 9.66 38.58 o
-4 7 7 430.72 388.99 73.60 o
-1 7 7 26.03 301.65 272.02 o
-6 8 7 173.69 217.81 88.33 o
-3 8 7 165.58 240.44 102.77 o
0 1 8 51252.55 51316.88 2114.59 o
-2 2 8 52669.00 52229.06 2249.03 o
-1 3 8 14529.43 15180.99 415.78 o
-3 4 8 8501.67 8532.15 249.57 o
0 4 8 12764.74 12505.37 654.61 o
-5 5 8 7768.44 8091.49 281.44 o
-2 5 8 9442.02 9381.00 295.76 o
-4 6 8 846.78 866.17 66.59 o
-1 6 8 891.41 888.95 64.86 o
-6 7 8 1103.39 1030.80 96.52 o
-3 7 8 2557.70 2362.78 128.97 o
0 7 8 1630.29 1201.16 154.54 o
-5 8 8 1609.05 1481.16 132.91 o
-2 8 8 1164.02 1046.63 156.43 o
-1 2 9 16718.49 18659.92 523.85 o
-2 4 9 1096.16 909.86 41.31 o
-4 5 9 150.81 155.97 34.20 o
-1 5 9 0.26 48.37 48.37 o
-3 6 9 328.43 534.11 96.75 o
-5 7 9 138.10 290.78 72.27 o
-2 7 9 0.27 45.57 73.29 o
-4 8 9 373.90 429.66 94.37 o
-1 1 10 13592.33 13387.39 572.94 o
0 2 10 52606.02 53637.52 2225.16 o
-2 3 10 11355.51 11192.88 334.43 o
-4 4 10 5629.35 6044.74 217.36 o
-1 4 10 3284.54 3432.23 105.90 o
-3 5 10 12230.29 12216.72 390.88 o
0 5 10 12861.56 12732.79 631.99 o
-5 6 10 1732.13 1685.96 108.83 o
-2 6 10 1001.66 1003.54 65.19 o
-7 7 10 3088.69 2620.94 199.77 o
-4 7 10 2780.41 2768.81 130.04 o
-1 7 10 1315.01 1234.86 106.74 o
-6 8 10 1443.02 1880.25 138.21 o
-3 8 10 2780.70 2775.65 164.58 o
-1 3 11 3461.41 3379.29 112.83 o
-3 4 11 1153.04 1330.55 58.07 o
-2 5 11 534.18 657.44 44.54 o
-4 6 11 515.44 319.56 63.45 o
-1 6 11 81.92 107.08 47.75 o
-6 7 11 109.53 74.88 81.89 o
-3 7 11 21.26 -1.88 65.74 o
-5 8 11 43.35 154.78 93.58 o
-2 8 11 4.64 110.30 121.25 o
0 0 12 91883.12 80527.90 3359.73 o
-1 2 12 65861.03 63686.66 1841.88 o
-3 3 12 37436.89 36076.23 1608.25 o
0 3 12 25928.49 25547.24 889.56 o
-2 4 12 22705.10 23162.80 643.31 o
-4 5 12 10239.67 10284.23 270.19 o
-1 5 12 14642.74 14642.35 449.92 o
-6 6 12 9724.08 9748.74 439.75 o
-3 6 12 8595.29 8514.77 363.25 o
0 6 12 2151.53 1939.95 169.62 o
-5 7 12 3791.59 3830.69 163.01 o
-2 7 12 5758.41 5609.69 238.53 o
-4 8 12 3110.98 3562.33 160.11 o
-2 3 13 3496.74 3757.85 132.02 o
-1 4 13 1364.43 1214.29 59.96 o
-3 5 13 454.76 345.12 37.56 o
-5 6 13 66.50 116.47 50.19 o
-2 6 13 478.55 590.08 77.27 o
-4 7 13 22.41 32.81 66.08 o
-1 7 13 102.49 76.49 81.57 o
-3 8 13 38.37 -7.07 101.02 o
0 1 14 4986.63 5631.37 355.57 o
-2 2 14 7437.86 7895.48 370.65 o
-1 3 14 16.12 25.38 14.64 o
-3 4 14 5.99 -10.76 22.16 o
0 4 14 634.45 491.27 60.31 o
-5 5 14 8074.09 8453.34 341.75 o
-2 5 14 5277.48 5154.30 182.99 o
-4 6 14 275.64 317.51 48.86 o
-1 6 14 899.80 874.75 73.74 o
-6 7 14 1045.28 1020.36 108.68 o
-3 7 14 1962.23 1853.10 113.72 o
0 7 14 2690.18 2549.32 194.75 o
-5 8 14 2520.78 2405.37 403.32 o
-1 2 15 10834.27 11815.25 361.04 o
-2 4 15 936.15 1040.76 46.78 o
-4 5 15 4.26 60.43 37.43 o
-1 5 15 111.13 169.37 40.24 o
-3 6 15 251.79 221.00 50.19 o
-5 7 15 0.44 -39.86 94.86 o
-2 7 15 133.97 62.26 83.91 o
-4 8 15 354.20 483.50 105.92 o
-1 1 16 2604.00 2370.91 147.00 o
0 2 16 3556.32 4206.57 229.93 o
-2 3 16 259.88 274.83 24.69 o
-4 4 16 2332.36 2276.67 108.05 o
-1 4 16 714.75 698.35 40.24 o
-3 5 16 2454.50 2296.82 95.95 o
0 5 16 3441.18 3442.65 206.06 o
-5 6 16 255.36 238.41 59.93 o
-2 6 16 65.98 87.52 54.04 o
-7 7 16 2074.66 1883.41 199.77 o
-4 7 16 2003.77 1996.87 152.66 o
-1 7 16 1103.07 941.88 100.60 o
-3 8 16 1947.12 1989.93 214.85 o
-1 3 17 271.00 388.72 28.78 o
-3 4 17 212.90 282.86 32.84 o
-2 5 17 665.61 469.86 50.80 o
-4 6 17 0.14 56.24 49.73 o
-1 6 17 92.27 204.71 61.28 o
-6 7 17 17.77 97.54 74.26 o
-3 7 17 354.37 660.76 87.05 o
-5 8 17 145.30 -77.33 101.68 o
0 0 18 19494.71 20125.69 1201.16 o
-1 2 18 3737.11 3989.14 156.53 o
-3 3 18 77.80 70.36 32.67 o
0 3 18 451.93 447.29 43.98 o
-2 4 18 635.35 617.74 41.03 o
-4 5 18 509.99 594.25 62.82 o
-1 5 18 1326.02 1389.54 70.17 o
-6 6 18 2581.59 2432.47 248.78 o
-3 6 18 938.95 925.65 77.90 o
0 6 18 270.35 257.57 104.28 o
-5 7 18 46.38 81.72 95.16 o
-2 7 18 259.38 271.15 116.22 o
-4 8 18 704.21 864.59 103.89 o
-2 3 19 2707.73 2427.82 102.40 o
-1 4 19 2914.86 3075.09 119.37 o
-3 5 19 5.02 14.49 41.05 o
-5 6 19 3.10 2.04 136.95 o
-2 6 19 801.88 662.50 106.17 o
-4 7 19 162.60 245.47 71.82 o
-1 7 19 351.96 203.54 76.07 o
-3 8 19 15.21 -12.82 93.02 o
0 1 20 82052.78 73201.59 3616.04 o
-2 2 20 102786.28 102133.69 4547.06 o
-1 3 20 51413.24 50332.51 1448.50 o
-3 4 20 17736.60 17458.19 479.67 o
0 4 20 14248.30 14034.46 492.53 o
-5 5 20 22821.18 23780.69 933.54 o
-2 5 20 26841.70 27075.82 954.99 o
-4 6 20 8510.13 8719.41 260.15 o
-1 6 20 9312.63 9511.85 329.50 o
-6 7 20 3944.36 3838.26 153.29 o
-3 7 20 5987.23 6016.02 190.92 o
-5 8 20 4914.12 4912.20 642.67 o
-1 2 21 1069.12 1314.39 61.84 o
-2 4 21 114.81 78.70 29.28 o
-4 5 21 146.34 172.24 43.97 o
-1 5 21 234.83 183.58 50.58 o
-3 6 21 41.80 114.36 57.30 o
-5 7 21 129.46 153.08 87.32 o
-2 7 21 236.15 37.95 81.22 o
-4 8 21 64.72 3.09 108.12 o
-1 1 22 32003.37 31687.48 1407.22 o
0 2 22 10239.08 9763.81 554.09 o
-2 3 22 8816.49 8618.17 278.04 o
-4 4 22 9836.45 8778.76 790.30 o
-1 4 22 9923.24 10190.75 344.84 o
-3 5 22 2857.19 3001.93 126.01 o
0 5 22 1672.59 1595.68 130.67 o
-5 6 22 927.83 913.19 104.91 o
-2 6 22 1385.93 1308.18 97.37 o
-4 7 22 2253.69 2337.20 224.27 o
-1 7 22 1551.92 1157.83 162.02 o
-1 3 23 535.73 587.18 52.77 o
-3 4 23 1755.32 1644.88 72.85 o
-2 5 23 177.69 298.75 46.99 o
-4 6 23 353.78 489.29 79.78 o
-1 6 23 11.03 156.96 71.72 o
-6 7 23 227.42 272.02 75.52 o
-3 7 23 437.27 353.33 122.68 o
0 0 24 7683.47 8923.25 415.88 o
-1 2 24 9420.73 9659.28 397.38 o
-3 3 24 28.90 7.54 40.21 o
0 3 24 54.21 42.72 32.67 o
-2 4 24 1563.88 1499.13 60.85 o
-4 5 24 719.14 781.08 61.83 o
-1 5 24 680.09 640.98 75.83 o
-6 6 24 472.10 473.68 120.62 o
-3 6 24 489.79 474.70 68.55 o
0 6 24 509.54 390.75 192.24 o
-5 7 24 78.19 86.69 119.36 o
-2 7 24 87.19 66.09 80.57 o
-2 3 25 352.97 444.53 43.13 o
-1 4 25 1625.68 1423.44 67.36 o
-3 5 25 207.32 257.08 48.77 o
-5 6 25 33.46 41.53 76.32 o
-2 6 25 328.98 461.11 73.66 o
-4 7 25 417.34 473.09 111.20 o
-1 7 25 240.13 197.91 79.83 o
0 1 26 1671.93 1502.71 95.49 o
-2 2 26 7937.54 7636.66 393.27 o
-1 3 26 6923.53 6587.78 253.23 o
-3 4 26 2925.10 2943.84 122.12 o
0 4 26 1914.53 1704.99 119.36 o
-5 5 26 6256.73 6832.53 278.93 o
-2 5 26 6195.96 6293.38 226.70 o
-4 6 26 5629.45 6068.65 215.00 o
-1 6 26 5860.07 5757.26 216.81 o
-6 7 26 2753.61 2638.98 198.52 o
-3 7 26 2833.87 2742.40 150.63 o
-1 2 27 816.34 827.25 44.32 o
-2 4 27 96.57 70.48 31.46 o
-4 5 27 143.80 152.76 52.33 o
-1 5 27 138.26 153.61 109.94 o
-3 6 27 12.67 107.18 58.62 o
-5 7 27 208.70 125.19 89.13 o
-2 7 27 99.01 224.89 96.77 o
-1 1 28 3843.91 3443.91 202.29 o
0 2 28 13130.79 13001.67 680.99 o
-2 3 28 3457.63 3403.07 129.13 o
-4 4 28 16.33 15.08 62.82 o
-1 4 28 89.06 92.18 36.44 o
-3 5 28 2084.31 2091.40 102.07 o
0 5 28 2189.84 2422.42 183.44 o
-5 6 28 61.07 15.77 73.86 o
-2 6 28 0.73 84.15 80.81 o
-4 7 28 1.72 -98.00 98.00 o
-1 7 28 79.00 22.53 74.95 o
-1 3 29 1470.22 1328.02 68.85 o
-3 4 29 1753.13 1854.73 86.35 o
-2 5 29 14.70 85.11 51.16 o
-4 6 29 596.50 578.78 95.49 o
-1 6 29 9.88 -52.87 101.14 o
-6 7 29 241.98 117.54 86.54 o
-3 7 29 118.52 307.80 104.28 o
0 0 30 25548.79 25382.65 1235.08 o
-1 2 30 1883.67 1770.60 84.76 o
-3 3 30 7266.17 7323.80 355.57 o
0 3 30 5140.52 5390.14 262.60 o
-2 4 30 2041.15 2088.41 115.71 o
-4 5 30 677.93 768.34 106.80 o
-1 5 30 1305.94 1274.84 101.19 o
-6 6 30 920.77 1064.21 143.23 o
-3 6 30 589.46 556.12 164.59 o
0 6 30 5.94 -50.26 106.80 o
-5 7 30 913.10 755.83 141.98 o
-2 7 30 1503.73 1689.78 124.58 o
-2 3 31 121.14 157.04 37.28 o
-1 4 31 115.49 114.40 37.75 o
-3 5 31 419.50 337.65 64.19 o
-5 6 31 91.81 92.98 73.74 o
-2 6 31 0.02 -64.93 64.93 o
-4 7 31 229.39 428.72 109.30 o
-1 7 31 13.84 143.23 149.52 o
0 1 32 37468.23 35921.69 2010.31 o
-2 2 32 24388.64 23363.54 1209.95 o
-1 3 32 25585.25 25555.63 877.99 o
-3 4 32 15737.12 16267.99 561.89 o
0 4 32 10388.52 10835.56 508.86 o
-5 5 32 4935.40 4934.05 250.03 o
-2 5 32 8133.70 8375.79 265.39 o
-4 6 32 10197.70 10404.92 350.84 o
-1 6 32 7979.44 8223.61 306.78 o
-3 7 32 3746.19 3763.36 173.85 o
-1 2 33 2890.60 2586.68 109.48 o
-2 4 33 362.97 382.41 54.63 o
-4 5 33 37.72 94.71 67.45 o
-1 5 33 5.55 -36.38 75.73 o
-3 6 33 105.89 36.16 88.36 o
-5 7 33 77.56 -59.26 95.71 o
-2 7 33 0.00 26.40 98.05 o
-1 1 34 5296.01 4853.64 256.31 o
0 2 34 44.19 12.56 43.98 o
-2 3 34 1378.45 1289.86 72.84 o
-4 4 34 223.66 295.26 89.21 o
-1 4 34 1227.58 1249.28 92.35 o
-3 5 34 273.48 296.60 67.86 o
0 5 34 1152.54 1182.31 138.21 o
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-2 6 34 316.05 206.25 97.75 o
-4 7 34 77.98 267.89 108.83 o
-1 3 35 953.73 897.00 62.16 o
-3 4 35 451.18 344.05 52.86 o
-2 5 35 188.58 187.80 69.77 o
-4 6 35 251.37 261.57 101.67 o
-1 6 35 29.96 68.66 146.38 o
-3 7 35 12.89 -42.00 102.27 o
0 0 36 12.31 21.36 76.64 o
-1 2 36 7.26 5.56 36.80 o
-3 3 36 191.68 116.85 61.57 o
0 3 36 2.00 -43.98 67.85 o
-2 4 36 204.99 232.28 59.21 o
-4 5 36 124.87 12.79 80.41 o
-1 5 36 583.04 523.36 106.18 o
-6 6 36 1631.05 1620.81 159.57 o
-3 6 36 379.81 302.70 98.77 o
0 6 36 13.19 -92.98 145.75 o
-5 7 36 361.37 364.37 157.06 o
-2 7 36 855.07 986.31 173.39 o
-2 3 37 659.25 548.29 53.61 o
-1 4 37 271.14 306.81 76.64 o
-3 5 37 184.26 231.78 66.15 o
-5 6 37 49.14 115.66 113.71 o
-2 6 37 193.24 181.48 76.02 o
-4 7 37 7.55 140.95 109.90 o
0 1 38 3140.00 3001.64 169.62 o
-2 2 38 135.80 121.87 59.05 o
-1 3 38 2443.72 2308.30 115.51 o
-3 4 38 3829.70 4149.98 192.86 o
0 4 38 2687.99 2960.18 194.75 o
-5 5 38 134.66 189.72 111.82 o
-2 5 38 496.17 535.78 192.24 o
-4 6 38 3310.69 3622.91 510.12 o
-1 6 38 2230.53 2217.06 150.77 o
-3 7 38 1338.88 1101.90 169.62 o
-1 2 39 1866.88 1831.07 90.02 o
-2 4 39 256.83 243.05 71.63 o
-4 5 39 0.34 0.23 90.46 o
-1 5 39 51.31 13.15 201.66 o
-3 6 39 122.84 130.67 136.95 o
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