#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/89/2218903.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_2218903_Fobs
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 Redetermination of the hexagonal struvite analogue
 Cs[Mg(OH~2~)~6~](PO~4~)
;
_journal_coeditor_code           BR2080
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i50
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   6.8827
_cell_length_b                   6.8827
_cell_length_c                   11.9188
_exptl_crystal_F_000             348.00
_reflns_d_resolution_high        0.8187
_[local]_cod_data_source_file    br2080Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' CsMgPO4(H2O)6 in P63mc'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            141.86
_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, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'y, x, z+1/2'
'-x+y, y, z'
'-x, -x+y, z+1/2'
'-y, -x, z'
'x-y, -y, z+1/2'
'x, x-y, 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
-1 3 -12 365.16 372.95 4.42 o
0 3 -12 209.41 215.11 3.86 o
-2 4 -12 41.12 48.59 3.55 o
-1 4 -12 123.32 135.03 2.62 o
0 4 -12 154.54 155.42 3.31 o
-1 3 -11 445.21 482.19 3.16 o
0 3 -11 43.99 50.76 2.91 o
-1 4 -11 824.44 841.47 4.17 o
0 4 -11 316.72 335.67 3.73 o
-2 5 -11 701.91 700.46 5.45 o
-1 5 -11 6.99 9.77 2.02 o
-1 2 -10 1299.22 1320.04 39.04 o
0 2 -10 502.35 486.04 4.73 o
-1 3 -10 662.36 656.63 4.57 o
0 3 -10 1033.48 1031.81 5.37 o
-2 4 -10 893.43 901.47 6.14 o
-1 4 -10 438.20 462.82 3.10 o
0 4 -10 300.57 305.19 3.18 o
-2 5 -10 214.14 238.92 2.11 o
-1 5 -10 542.48 552.47 3.78 o
0 5 -10 324.30 334.68 3.39 o
-3 6 -10 434.04 416.79 3.94 o
-2 6 -10 89.53 87.15 2.42 o
0 2 -9 424.72 417.25 3.96 o
-1 3 -9 1172.93 1177.47 8.19 o
0 3 -9 6.25 14.29 2.21 o
-1 4 -9 335.21 340.13 2.60 o
0 4 -9 413.27 436.83 5.06 o
-2 5 -9 320.21 328.14 2.45 o
-1 5 -9 5.76 7.20 1.68 o
0 5 -9 682.49 694.19 5.08 o
-2 6 -9 211.83 224.93 2.21 o
-1 6 -9 158.83 164.85 2.11 o
-1 2 -8 4092.45 4017.20 46.52 o
0 2 -8 310.12 319.86 3.18 o
-1 3 -8 1209.79 1214.67 5.26 o
0 3 -8 3598.12 3636.53 20.34 o
-2 4 -8 2171.98 2189.61 17.76 o
-1 4 -8 636.56 650.64 4.25 o
0 4 -8 271.45 278.94 4.08 o
-2 5 -8 723.74 710.68 4.62 o
-1 5 -8 1639.37 1672.61 8.51 o
0 5 -8 675.55 687.25 3.70 o
-3 6 -8 871.04 881.18 8.27 o
-2 6 -8 341.45 342.65 2.22 o
-1 6 -8 273.50 283.10 2.20 o
0 6 -8 934.13 899.62 8.43 o
-3 7 -8 367.89 328.95 7.67 o
0 1 -7 1871.86 1844.17 22.60 o
0 2 -7 1601.64 1581.68 11.26 o
-1 3 -7 1071.67 1042.52 5.43 o
0 3 -7 603.40 603.96 8.18 o
-1 4 -7 936.09 909.24 5.60 o
0 4 -7 902.72 913.59 10.15 o
-2 5 -7 875.61 843.53 6.26 o
-1 5 -7 102.09 127.76 5.27 o
0 5 -7 390.17 396.10 5.66 o
-2 6 -7 524.53 551.24 3.79 o
-1 6 -7 325.91 338.95 2.99 o
0 6 -7 39.82 48.82 2.82 o
-3 7 -7 219.15 226.49 2.15 o
-2 7 -7 108.75 104.95 2.11 o
0 1 -6 877.96 840.66 9.58 o
-1 2 -6 4921.34 4892.21 44.36 o
0 2 -6 2342.87 2342.11 22.91 o
-1 3 -6 792.03 751.49 4.21 o
0 3 -6 2795.91 2824.68 22.29 o
-2 4 -6 2219.51 2173.47 17.38 o
-1 4 -6 737.46 704.04 5.34 o
0 4 -6 935.82 933.41 7.35 o
-2 5 -6 556.42 556.93 3.99 o
-1 5 -6 1783.27 1781.16 13.61 o
0 5 -6 321.38 336.46 3.00 o
-3 6 -6 1724.31 1684.74 29.01 o
-2 6 -6 255.89 289.98 2.87 o
-1 6 -6 381.07 374.84 3.51 o
0 6 -6 532.10 515.43 8.03 o
-3 7 -6 130.05 143.64 1.94 o
-2 7 -6 763.10 749.65 7.04 o
-1 7 -6 297.77 288.61 3.20 o
0 1 -5 3650.42 3761.73 36.18 o
0 2 -5 8762.80 8807.97 63.33 o
-1 3 -5 3071.42 2949.17 11.45 o
0 3 -5 279.56 295.13 5.50 o
-1 4 -5 2610.74 2571.12 12.50 o
0 4 -5 2635.74 2619.40 11.87 o
-2 5 -5 1168.92 1168.02 7.35 o
-1 5 -5 12.63 13.31 1.55 o
0 5 -5 1294.14 1290.83 16.10 o
-2 6 -5 1290.18 1283.93 11.22 o
-1 6 -5 1511.83 1529.12 8.17 o
0 6 -5 71.85 67.90 2.90 o
-3 7 -5 927.42 920.48 9.39 o
-2 7 -5 14.47 23.41 1.80 o
-1 7 -5 452.26 454.12 4.66 o
0 1 -4 2466.76 2574.52 13.83 o
-1 2 -4 2549.15 2522.30 12.47 o
0 2 -4 754.62 789.15 5.50 o
-1 3 -4 300.83 305.94 2.09 o
0 3 -4 2059.85 1990.09 10.26 o
-2 4 -4 4628.92 4591.09 29.03 o
-1 4 -4 317.69 310.96 1.88 o
0 4 -4 191.29 251.89 27.32 o
-2 5 -4 743.71 731.81 5.51 o
-1 5 -4 1308.92 1293.11 5.67 o
0 5 -4 119.64 131.21 2.49 o
-3 6 -4 1324.46 1329.78 13.46 o
-2 6 -4 94.14 100.39 1.76 o
-1 6 -4 34.76 36.42 1.65 o
0 6 -4 1063.12 1082.81 10.79 o
-3 7 -4 148.09 139.43 1.95 o
-2 7 -4 517.83 568.20 6.14 o
-1 7 -4 53.47 67.72 2.12 o
0 7 -4 122.69 95.73 5.07 o
-4 8 -4 557.22 526.24 7.16 o
-3 8 -4 5.52 12.78 2.83 o
0 2 -3 6323.63 6126.27 31.11 o
-1 3 -3 6058.74 6139.33 30.04 o
0 3 -3 1203.90 1239.59 6.24 o
-1 4 -3 2213.04 2159.10 10.51 o
0 4 -3 3817.65 3856.62 22.80 o
-2 5 -3 2079.75 2031.87 10.90 o
-1 5 -3 179.13 206.17 4.10 o
0 5 -3 2507.39 2455.27 13.10 o
-2 6 -3 1853.56 1828.95 16.53 o
-1 6 -3 926.44 952.71 6.14 o
0 6 -3 46.96 67.60 2.80 o
-3 7 -3 1116.44 1137.79 7.67 o
-2 7 -3 167.89 185.81 2.48 o
-1 7 -3 774.90 742.65 4.27 o
0 7 -3 463.36 473.86 3.95 o
-3 8 -3 355.68 344.28 2.88 o
0 1 -2 5496.15 5628.98 30.53 o
-1 2 -2 4500.61 4563.71 19.62 o
0 2 -2 11030.21 11067.91 85.24 o
-1 3 -2 998.38 974.28 3.89 o
0 3 -2 3422.68 3464.24 26.61 o
-2 4 -2 2175.63 2193.67 12.05 o
-1 4 -2 1958.47 2002.46 7.38 o
0 4 -2 3149.38 3152.42 18.91 o
-2 5 -2 2565.99 2498.03 11.60 o
-1 5 -2 1199.85 1171.75 4.94 o
0 5 -2 313.25 361.90 5.28 o
-3 6 -2 393.60 383.49 4.23 o
-2 6 -2 1799.85 1828.64 10.94 o
-1 6 -2 708.16 714.54 5.32 o
0 6 -2 741.57 749.03 5.85 o
-3 7 -2 388.70 399.37 2.67 o
-2 7 -2 587.62 571.32 3.97 o
-1 7 -2 622.84 657.04 5.93 o
0 7 -2 522.80 518.31 6.07 o
-4 8 -2 375.86 371.81 5.10 o
-3 8 -2 510.25 535.99 5.19 o
-2 8 -2 390.61 351.58 4.55 o
0 1 -1 3083.18 3106.71 11.10 o
0 2 -1 11658.16 11815.06 69.48 o
-1 3 -1 2265.23 2282.43 7.29 o
0 3 -1 62.52 186.54 28.11 o
-1 4 -1 2311.67 2316.35 11.65 o
0 4 -1 2592.44 2650.01 27.88 o
-2 5 -1 1167.32 1186.00 10.23 o
-1 5 -1 12.23 24.78 1.58 o
0 5 -1 998.50 979.07 9.66 o
-2 6 -1 1217.56 1230.67 6.57 o
-1 6 -1 1124.12 1158.05 8.79 o
0 6 -1 34.96 35.36 2.95 o
-3 7 -1 639.57 651.45 4.15 o
-2 7 -1 15.94 28.88 2.01 o
-1 7 -1 398.26 404.90 3.93 o
0 7 -1 342.35 343.71 3.51 o
-3 8 -1 565.37 544.78 5.24 o
-2 8 -1 244.31 237.91 2.67 o
0 1 0 121.14 104.90 3.33 o
-1 2 0 13027.26 13369.48 104.18 o
0 2 0 141.65 236.86 27.90 o
-1 3 0 611.97 646.76 3.06 o
0 3 0 6570.95 6604.95 39.43 o
-2 4 0 20125.65 20673.03 136.64 o
-1 4 0 385.22 370.71 2.50 o
0 4 0 213.77 209.00 2.60 o
-2 5 0 97.32 104.63 1.61 o
-1 5 0 5328.92 5419.81 28.82 o
0 5 0 145.87 169.29 2.78 o
-3 6 0 6494.58 6504.98 68.08 o
-2 6 0 2.32 12.97 1.73 o
-1 6 0 70.34 87.71 2.64 o
0 6 0 3284.72 3417.45 34.21 o
-3 7 0 11.38 21.78 2.02 o
-2 7 0 1804.10 1882.06 12.67 o
-1 7 0 126.97 143.87 2.17 o
0 7 0 73.26 66.79 3.27 o
-4 8 0 1812.77 1862.71 22.19 o
-3 8 0 41.30 42.36 2.32 o
-2 8 0 37.15 45.57 2.29 o
0 1 1 2835.47 2815.40 24.25 o
0 2 1 11323.05 11147.32 72.56 o
-1 3 1 2419.13 2426.54 14.75 o
0 3 1 62.56 129.86 15.45 o
-1 4 1 2096.18 2079.16 12.22 o
0 4 1 2572.07 2610.04 21.74 o
-2 5 1 981.80 972.78 6.86 o
-1 5 1 12.23 26.51 1.59 o
0 5 1 1128.31 1107.75 11.17 o
-2 6 1 1175.54 1178.30 4.95 o
-1 6 1 1056.81 1071.59 8.44 o
0 6 1 34.97 39.96 2.94 o
-3 7 1 669.91 670.05 4.99 o
-2 7 1 15.94 28.58 2.02 o
-1 7 1 353.66 357.32 4.32 o
0 7 1 269.99 271.53 3.82 o
-3 8 1 506.11 482.87 3.61 o
-2 8 1 265.95 258.63 2.82 o
0 1 2 5680.70 5708.09 22.26 o
-1 2 2 4760.25 4820.91 26.65 o
0 2 2 10927.61 10789.08 65.13 o
-1 3 2 967.25 931.58 5.83 o
0 3 2 3686.70 3698.14 24.42 o
-2 4 2 2467.59 2484.49 16.92 o
-1 4 2 1990.27 2028.71 9.99 o
0 4 2 3120.59 3080.52 20.40 o
-2 5 2 2673.02 2560.27 16.11 o
-1 5 2 1295.19 1248.82 9.93 o
0 5 2 304.32 350.82 6.20 o
-3 6 2 399.29 394.94 4.89 o
-2 6 2 1826.35 1854.15 11.65 o
-1 6 2 706.90 708.09 5.14 o
0 6 2 856.43 851.49 6.90 o
-3 7 2 404.09 411.97 3.37 o
-2 7 2 639.24 622.83 4.26 o
-1 7 2 633.74 656.95 3.20 o
0 7 2 548.43 528.67 7.96 o
-4 8 2 440.26 427.61 4.90 o
-3 8 2 507.08 517.12 4.44 o
-2 8 2 388.44 345.83 5.15 o
0 1 3 6762.90 6933.52 50.43 o
0 2 3 6441.43 6170.97 44.77 o
-1 3 3 5791.88 5764.90 32.35 o
0 3 3 1203.59 1237.59 7.64 o
-1 4 3 2151.96 2092.37 11.69 o
0 4 3 3775.56 3712.78 37.84 o
-2 5 3 2055.73 1992.76 13.81 o
-1 5 3 179.10 213.24 3.86 o
0 5 3 2358.98 2289.29 21.30 o
-2 6 3 1836.47 1808.96 10.74 o
-1 6 3 888.86 919.35 5.60 o
0 6 3 46.96 60.03 2.88 o
-3 7 3 1051.33 1066.89 5.50 o
-2 7 3 167.88 187.58 4.35 o
-1 7 3 758.55 718.65 3.82 o
0 7 3 460.92 475.29 6.01 o
-3 8 3 349.18 331.28 2.64 o
0 1 4 2265.91 2322.10 12.33 o
-1 2 4 2593.67 2466.24 17.77 o
0 2 4 938.66 973.71 6.01 o
-1 3 4 256.83 260.32 1.91 o
0 3 4 2006.68 1915.03 7.70 o
-2 4 4 4742.54 4657.00 30.34 o
-1 4 4 288.83 283.32 1.98 o
0 4 4 256.58 243.93 4.21 o
-2 5 4 664.01 657.74 6.23 o
-1 5 4 1375.08 1350.74 7.49 o
0 5 4 82.86 87.08 2.42 o
-3 6 4 1470.50 1468.20 12.46 o
-2 6 4 80.45 82.04 1.71 o
-1 6 4 23.71 28.27 1.65 o
0 6 4 1054.48 1076.34 8.69 o
-3 7 4 110.31 105.42 1.94 o
-2 7 4 539.31 594.04 6.05 o
-1 7 4 53.42 64.74 2.13 o
0 7 4 105.79 79.87 4.48 o
-4 8 4 555.06 504.82 8.73 o
-3 8 4 11.47 15.52 3.14 o
0 1 5 3578.31 3533.06 34.06 o
0 2 5 9129.21 9294.66 51.91 o
-1 3 5 3118.23 3026.85 12.53 o
0 3 5 279.67 293.83 7.33 o
-1 4 5 2665.78 2604.14 12.42 o
0 4 5 2745.62 2710.99 18.35 o
-2 5 5 1116.00 1098.36 7.04 o
-1 5 5 12.64 12.76 1.47 o
0 5 5 1338.23 1343.56 9.39 o
-2 6 5 1337.24 1310.13 12.58 o
-1 6 5 1579.38 1579.40 11.50 o
0 6 5 71.87 75.49 3.22 o
-3 7 5 968.15 958.83 6.94 o
-2 7 5 14.47 19.03 1.80 o
-1 7 5 450.22 446.57 4.50 o
0 1 6 1040.95 1024.69 7.28 o
-1 2 6 4437.43 4414.60 18.66 o
0 2 6 2325.69 2304.33 8.31 o
-1 3 6 813.23 769.49 4.14 o
0 3 6 2440.91 2458.64 13.02 o
-2 4 6 2159.34 2111.36 13.26 o
-1 4 6 794.12 757.69 3.19 o
0 4 6 939.84 930.09 6.14 o
-2 5 6 659.34 667.12 4.59 o
-1 5 6 1571.12 1548.37 8.87 o
0 5 6 326.76 343.70 2.99 o
-3 6 6 1551.02 1528.07 20.21 o
-2 6 6 278.94 315.19 2.31 o
-1 6 6 389.16 377.20 2.20 o
0 6 6 478.02 466.18 4.72 o
-3 7 6 143.69 156.46 1.98 o
-2 7 6 645.95 619.63 4.64 o
-1 7 6 322.56 300.05 2.83 o
0 1 7 1932.62 1911.34 9.71 o
0 2 7 1702.14 1701.56 7.60 o
-1 3 7 1183.02 1151.98 3.75 o
0 3 7 603.30 596.37 6.96 o
-1 4 7 925.71 900.12 5.45 o
0 4 7 1008.53 998.17 9.66 o
-2 5 7 897.28 867.57 3.32 o
-1 5 7 102.08 128.16 4.01 o
0 5 7 463.62 473.63 3.70 o
-2 6 7 586.05 598.62 5.51 o
-1 6 7 326.69 342.25 2.93 o
0 6 7 39.82 50.16 2.91 o
-3 7 7 253.65 259.16 2.29 o
-2 7 7 108.75 97.12 2.07 o
-1 2 8 4242.13 4160.91 17.53 o
0 2 8 309.44 315.05 3.43 o
-1 3 8 1068.45 1070.26 3.90 o
0 3 8 3746.15 3756.21 21.44 o
-2 4 8 2290.88 2273.88 16.02 o
-1 4 8 566.98 565.60 2.96 o
0 4 8 251.18 246.14 2.85 o
-2 5 8 688.81 673.66 3.36 o
-1 5 8 1720.64 1743.56 9.11 o
0 5 8 589.76 593.51 5.11 o
-3 6 8 910.14 926.90 8.86 o
-2 6 8 328.95 324.51 2.17 o
-1 6 8 229.65 231.89 2.12 o
0 6 8 992.30 922.53 12.62 o
-3 7 8 323.55 281.50 4.09 o
0 2 9 523.70 516.49 5.41 o
-1 3 9 1105.01 1117.86 4.13 o
0 3 9 6.26 10.16 2.43 o
-1 4 9 307.89 317.24 2.07 o
0 4 9 427.58 434.45 3.17 o
-2 5 9 265.04 266.31 2.04 o
-1 5 9 5.76 7.79 1.62 o
0 5 9 645.45 639.72 6.59 o
-2 6 9 210.03 213.66 2.15 o
-1 6 9 163.01 164.69 2.06 o
-1 2 10 1226.64 1237.22 15.08 o
0 2 10 563.30 543.23 5.56 o
-1 3 10 716.15 710.89 4.27 o
0 3 10 934.80 915.90 5.10 o
-2 4 10 987.81 1006.43 4.64 o
-1 4 10 483.94 503.04 2.69 o
0 4 10 344.69 336.33 3.21 o
-2 5 10 246.34 266.15 2.00 o
-1 5 10 518.06 531.09 2.71 o
0 5 10 351.66 365.54 4.09 o
-3 6 10 466.13 440.15 3.62 o
-2 6 10 105.63 100.47 3.49 o
-1 3 11 409.15 447.31 3.12 o
0 3 11 43.99 50.00 2.81 o
-1 4 11 791.69 806.46 4.26 o
0 4 11 310.33 335.86 3.59 o
-2 5 11 659.86 651.98 4.18 o
-1 5 11 6.99 10.23 1.99 o
-1 3 12 332.41 344.55 6.38 o
0 3 12 262.18 271.56 4.19 o
-2 4 12 75.51 80.00 3.64 o
-1 4 12 114.08 122.72 2.45 o
0 4 12 151.67 152.80 3.33 o
0 3 13 67.30 0.67 14.69 o