#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230312.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_2230312_Fobs loop_ _publ_author_name 'Zouihri, Hafid' 'Saadi, Mohammed' 'Jaber, Boujemaa' 'El Ammari, Lehcen' _publ_section_title ; Silver(I) diaquamagnesium catena-borodiphosphate(V) monohydrate, AgMg(H~2~O)~2~[BP~2~O~8~]·H~2~O ; _journal_coeditor_code FJ2421 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i39 _journal_volume 67 _journal_year 2011 _space_group_IT_number 179 _symmetry_space_group_name_Hall 'P 65 2 (0 0 1)' _symmetry_space_group_name_H-M 'P 65 2 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.4577 _cell_length_b 9.4577 _cell_length_c 15.8301 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.6531 _[local]_cod_data_source_file fj2421Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AgMgB(PO4)2,3H2O in P6(1)22' _shelx_refln_list_code 4 _shelx_f_calc_maximum 433.70 _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+1/2' '-y, -x, -z+1/6' 'y, x, -z+2/3' 'x-y, -y, -z' '-x+y, y, -z+1/2' 'x, x-y, -z+5/6' '-x, -x+y, -z+1/3' '-y, x-y, z+2/3' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' '-x+y, -x, z+1/3' 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 0 1 0 47.42 -0.85 0.85 o -1 2 0 14526.58 15656.62 252.57 o 0 2 0 30186.90 31225.61 468.19 o -1 3 0 34986.66 34113.43 328.61 o 0 3 0 43866.02 45025.26 656.88 o -2 4 0 24015.94 23932.30 285.61 o -1 4 0 47.57 37.76 2.13 o 0 4 0 7188.68 7425.94 93.46 o -2 5 0 16563.15 16016.13 127.03 o -1 5 0 199.38 167.23 2.88 o 0 5 0 44838.44 43475.08 510.79 o -3 6 0 4057.78 4052.59 45.11 o -2 6 0 6185.99 6540.63 52.16 o -1 6 0 5194.39 5437.81 45.70 o 0 6 0 6490.63 6980.03 84.70 o -3 7 0 6078.89 5897.66 46.33 o -2 7 0 7131.53 7171.56 60.44 o -1 7 0 5261.69 5319.55 49.30 o 0 7 0 4529.30 4863.35 63.06 o -4 8 0 263.28 301.27 9.78 o -3 8 0 762.84 690.35 7.70 o -2 8 0 25.02 50.58 3.43 o -1 8 0 2586.79 2448.08 27.04 o 0 8 0 602.30 680.52 15.10 o -4 9 0 423.62 411.00 6.88 o -3 9 0 737.37 818.69 11.16 o -2 9 0 11169.54 11103.87 120.44 o -1 9 0 7.75 16.17 3.91 o 0 9 0 1716.04 1508.64 36.01 o -5 10 0 3948.17 3607.55 66.20 o -4 10 0 388.40 368.89 8.53 o -3 10 0 1356.62 1281.23 20.68 o -2 10 0 466.79 431.99 11.83 o -1 10 0 63.85 76.19 5.94 o 0 10 0 2526.07 2439.17 53.92 o -5 11 0 342.78 365.09 11.95 o -4 11 0 35.20 20.89 5.31 o -3 11 0 1545.34 1469.52 29.49 o -2 11 0 485.35 415.92 15.85 o -1 11 0 333.13 322.30 11.81 o 0 11 0 232.43 230.00 15.02 o -6 12 0 1311.96 1195.79 46.97 o -5 12 0 206.83 186.33 9.33 o -4 12 0 204.22 211.36 11.55 o -3 12 0 926.56 916.95 32.81 o -2 12 0 147.49 156.77 9.80 o -1 12 0 777.48 737.05 21.96 o 0 12 0 491.36 562.52 25.86 o -6 13 0 141.84 121.15 12.07 o -5 13 0 6.31 11.40 5.55 o -4 13 0 117.43 112.73 15.51 o -3 13 0 16.68 17.53 7.93 o -2 13 0 258.69 262.40 12.49 o -1 13 0 24.26 25.11 6.82 o -7 14 0 128.24 160.71 19.57 o -6 14 0 1130.88 1059.68 32.91 o -5 14 0 702.60 676.16 32.94 o -4 14 0 2.73 12.90 7.22 o 0 1 1 2350.84 1285.10 71.47 o -1 2 1 4732.45 4741.53 51.47 o 0 2 1 2293.82 2606.00 25.42 o -2 3 1 827.00 589.27 6.23 o -1 3 1 828.06 658.77 6.41 o 0 3 1 981.04 663.68 6.62 o -3 4 1 7400.25 7875.43 66.19 o -2 4 1 4009.97 3052.35 25.52 o -1 4 1 7589.29 8066.82 63.80 o 0 4 1 3080.98 4117.60 35.30 o -4 5 1 3309.73 3056.43 27.88 o -3 5 1 2845.54 3407.75 30.84 o -2 5 1 3135.98 3765.87 29.14 o -1 5 1 3600.42 3352.97 27.54 o 0 5 1 14224.83 15215.48 125.96 o -5 6 1 124.37 58.78 2.41 o -4 6 1 409.10 393.09 5.25 o -3 6 1 3755.06 3293.78 27.35 o -2 6 1 364.06 347.23 4.62 o -1 6 1 194.31 112.03 3.46 o 0 6 1 1921.91 2456.81 23.08 o -6 7 1 1205.22 1404.26 15.46 o -5 7 1 252.05 267.21 4.17 o -4 7 1 3761.82 4077.91 33.67 o -3 7 1 4174.45 4516.33 34.71 o -2 7 1 217.83 232.17 4.46 o -1 7 1 1279.46 1494.76 15.01 o 0 7 1 1461.96 1697.42 17.89 o -7 8 1 3235.95 3253.77 34.63 o -6 8 1 4820.82 4604.51 43.36 o -5 8 1 2907.96 2915.40 24.66 o -4 8 1 1591.03 1400.98 13.35 o -3 8 1 2757.56 2783.16 26.13 o -2 8 1 4886.49 4693.29 41.99 o -1 8 1 3249.21 3245.29 36.46 o 0 8 1 1011.52 907.85 14.48 o -8 9 1 190.65 162.39 6.02 o -7 9 1 4320.42 4545.96 51.75 o -6 9 1 392.44 364.09 7.39 o -5 9 1 805.27 837.19 10.77 o -4 9 1 765.73 802.12 10.83 o -3 9 1 477.27 460.57 8.02 o -2 9 1 4269.82 4513.30 54.31 o -1 9 1 141.28 121.66 6.34 o 0 9 1 255.30 275.44 8.74 o -9 10 1 587.25 637.31 13.91 o -8 10 1 2378.00 2363.36 37.79 o -7 10 1 959.21 891.67 16.16 o -6 10 1 210.39 219.22 7.13 o -5 10 1 3049.00 3020.79 36.65 o -4 10 1 253.08 264.32 7.69 o -3 10 1 1020.56 949.44 15.98 o -2 10 1 2494.79 2531.00 36.92 o -1 10 1 607.77 684.57 15.60 o 0 10 1 937.37 820.66 18.91 o -10 11 1 882.23 948.72 19.47 o -9 11 1 333.92 364.37 12.12 o -8 11 1 826.17 789.07 17.67 o -7 11 1 684.87 689.12 19.58 o -6 11 1 180.92 208.77 9.35 o -5 11 1 212.98 222.10 7.77 o -4 11 1 665.27 665.67 16.71 o -3 11 1 818.69 780.70 17.85 o -2 11 1 325.86 371.25 12.36 o -1 11 1 862.08 955.52 21.17 o 0 11 1 6.21 6.26 5.62 o -11 12 1 16.88 38.18 7.41 o -10 12 1 29.00 24.25 6.48 o -9 12 1 691.67 694.96 18.88 o -8 12 1 1078.96 1031.96 26.27 o -7 12 1 1122.93 1135.98 24.84 o -6 12 1 20.76 22.41 6.28 o -5 12 1 1134.81 1124.16 27.18 o -4 12 1 1014.41 998.59 23.06 o -3 12 1 736.64 739.25 17.92 o -2 12 1 24.09 17.21 6.09 o -1 12 1 25.61 43.99 7.00 o 0 12 1 918.89 986.52 22.80 o -12 13 1 718.75 798.91 24.89 o -11 13 1 434.44 451.44 17.89 o -10 13 1 78.26 100.84 9.96 o -9 13 1 9.60 19.79 7.26 o -8 13 1 223.45 210.26 10.49 o -7 13 1 280.37 307.08 17.13 o -6 13 1 259.66 245.35 15.29 o -5 13 1 239.24 215.86 14.60 o -4 13 1 5.55 11.35 6.79 o -3 13 1 66.73 80.86 8.34 o -2 13 1 444.50 471.19 15.13 o -1 13 1 698.52 760.33 19.92 o -10 14 1 875.18 837.04 35.66 o -9 14 1 513.79 431.19 20.54 o -8 14 1 107.34 140.52 13.37 o -7 14 1 2735.10 2565.03 60.67 o -6 14 1 97.10 111.57 12.52 o -5 14 1 507.65 437.67 20.61 o -4 14 1 889.86 873.54 29.55 o 0 1 2 1629.44 1244.53 16.28 o -1 2 2 19280.30 19237.38 192.49 o 0 2 2 786.55 1102.07 11.16 o -2 3 2 346.16 486.17 5.54 o -1 3 2 431.56 574.41 5.97 o 0 3 2 26016.34 28387.35 238.04 o -3 4 2 16893.57 17763.86 163.64 o -2 4 2 5043.84 5205.34 42.76 o -1 4 2 16675.09 17577.44 141.73 o 0 4 2 3266.75 2748.44 25.08 o -4 5 2 1634.44 1628.71 16.45 o -3 5 2 9634.62 10227.77 84.83 o -2 5 2 10136.73 10757.49 84.59 o -1 5 2 1820.85 1872.28 15.98 o 0 5 2 2733.67 2921.73 26.17 o -5 6 2 2968.23 2970.89 27.32 o -4 6 2 476.69 318.55 4.68 o -3 6 2 5295.24 5814.44 47.74 o -2 6 2 456.49 299.16 4.25 o -1 6 2 2982.70 2968.35 27.54 o 0 6 2 7172.42 7005.82 60.62 o -6 7 2 1545.73 1784.62 16.92 o -5 7 2 3327.02 3676.80 35.50 o -4 7 2 285.00 233.16 4.28 o -3 7 2 257.45 202.09 4.13 o -2 7 2 3319.67 3678.18 34.09 o -1 7 2 1273.02 1471.84 16.41 o 0 7 2 1572.11 1631.70 17.30 o -7 8 2 1035.25 1148.24 14.46 o -6 8 2 618.66 691.02 9.50 o -5 8 2 3880.86 3822.50 34.40 o -4 8 2 2253.22 2312.31 22.63 o -3 8 2 3628.43 3635.24 35.49 o -2 8 2 681.53 758.61 9.09 o -1 8 2 1088.61 1166.04 15.71 o 0 8 2 1463.76 1457.32 22.40 o -8 9 2 58.59 49.94 4.30 o -7 9 2 411.31 429.18 9.39 o -6 9 2 629.28 563.30 8.90 o -5 9 2 1351.93 1466.57 17.86 o -4 9 2 1487.93 1601.57 17.88 o -3 9 2 684.03 618.66 9.40 o -2 9 2 414.11 445.80 9.03 o -1 9 2 38.43 28.96 4.58 o 0 9 2 1345.15 1454.79 25.36 o -9 10 2 769.80 781.75 16.95 o -8 10 2 538.09 457.21 10.43 o -7 10 2 780.78 827.01 13.73 o -6 10 2 1468.23 1420.37 23.63 o -5 10 2 0.46 9.18 2.84 o -4 10 2 1461.05 1414.01 21.43 o -3 10 2 777.11 831.28 14.74 o -2 10 2 554.07 481.68 11.95 o -1 10 2 780.11 782.91 17.13 o 0 10 2 21.53 12.97 4.86 o -10 11 2 197.76 232.68 11.26 o -9 11 2 146.21 153.00 7.34 o -8 11 2 5.63 11.40 4.29 o -7 11 2 1198.33 1264.74 34.97 o -6 11 2 974.75 950.31 18.59 o -5 11 2 935.18 945.36 18.28 o -4 11 2 1269.33 1334.88 23.34 o -3 11 2 9.21 11.04 4.80 o -2 11 2 151.41 161.00 8.64 o -1 11 2 223.29 262.74 10.86 o 0 11 2 294.65 336.91 13.36 o -11 12 2 366.96 326.58 13.62 o -10 12 2 1623.56 1630.96 30.27 o -9 12 2 428.21 423.46 14.94 o -8 12 2 554.07 568.13 16.80 o -7 12 2 1381.76 1355.38 26.09 o -6 12 2 310.65 345.20 12.59 o -5 12 2 1391.35 1330.74 28.02 o -4 12 2 529.46 536.04 14.70 o -3 12 2 436.86 465.37 13.99 o -2 12 2 1596.76 1544.65 30.03 o -1 12 2 327.57 304.05 12.44 o 0 12 2 491.99 467.63 16.44 o -11 13 2 412.28 367.89 19.89 o -10 13 2 740.63 708.31 22.39 o -9 13 2 1231.15 1247.76 32.25 o -8 13 2 52.96 56.90 7.30 o -7 13 2 649.44 626.97 21.96 o -6 13 2 636.83 570.29 24.23 o -5 13 2 37.20 38.23 8.23 o -4 13 2 1251.68 1284.03 34.90 o -3 13 2 706.54 706.93 18.26 o -2 13 2 426.15 381.83 13.67 o -10 14 2 213.52 178.78 12.40 o -9 14 2 838.92 786.88 21.06 o -8 14 2 9.85 22.84 9.16 o -7 14 2 1014.92 930.22 30.40 o -6 14 2 8.69 11.58 8.60 o -5 14 2 818.71 755.26 39.10 o -4 14 2 237.33 201.08 14.85 o 0 1 3 11432.98 11535.67 98.81 o -1 2 3 123.45 132.70 2.62 o 0 2 3 83304.84 85978.82 1123.99 o -2 3 3 1793.93 1873.51 18.53 o -1 3 3 1742.50 1801.64 18.27 o 0 3 3 17906.66 16106.23 147.55 o -3 4 3 7164.08 7746.16 71.18 o -2 4 3 5813.54 6596.89 54.79 o -1 4 3 7309.00 7891.20 62.75 o 0 4 3 8622.52 8533.54 73.90 o -4 5 3 16779.37 16927.93 147.59 o -3 5 3 11127.15 10467.01 93.60 o -2 5 3 11491.22 11015.81 90.35 o -1 5 3 16580.09 16803.53 138.31 o 0 5 3 283.25 359.17 4.95 o -5 6 3 2124.13 2016.67 20.36 o -4 6 3 8088.41 8208.01 71.65 o -3 6 3 149.15 105.80 2.63 o -2 6 3 7872.06 8044.80 65.07 o -1 6 3 2106.63 1992.02 18.71 o 0 6 3 1272.96 1305.40 13.71 o -6 7 3 1156.98 1223.01 12.85 o -5 7 3 25637.82 25562.10 222.08 o -4 7 3 919.93 919.67 9.96 o -3 7 3 939.24 937.49 10.50 o -2 7 3 25554.30 25690.32 224.42 o -1 7 3 1176.05 1226.40 13.51 o 0 7 3 16283.85 16098.02 149.88 o -7 8 3 2056.03 1926.61 24.70 o -6 8 3 123.69 122.75 3.62 o -5 8 3 1282.90 1203.86 13.34 o -4 8 3 832.79 890.02 10.62 o -3 8 3 1277.93 1209.69 13.08 o -2 8 3 165.02 164.41 4.29 o -1 8 3 2031.98 1947.62 24.51 o 0 8 3 33.12 49.82 4.27 o -8 9 3 3603.50 3506.96 47.76 o -7 9 3 189.28 215.44 6.30 o -6 9 3 218.78 219.52 5.39 o -5 9 3 6023.34 5886.69 66.81 o -4 9 3 5999.72 5884.15 58.84 o -3 9 3 160.37 164.38 5.25 o -2 9 3 188.07 231.39 6.45 o -1 9 3 3671.11 3598.43 49.81 o 0 9 3 1697.24 1681.80 27.24 o -9 10 3 647.55 626.37 14.81 o -8 10 3 731.89 716.86 12.82 o -7 10 3 503.62 471.32 9.57 o -6 10 3 127.48 154.99 5.39 o -5 10 3 0.29 9.63 3.04 o -4 10 3 128.42 141.26 5.54 o -3 10 3 481.34 465.50 10.07 o -2 10 3 764.48 733.02 17.41 o -1 10 3 624.96 606.92 14.79 o 0 10 3 70.13 105.66 8.68 o -10 11 3 201.65 199.88 10.47 o -9 11 3 893.41 827.21 18.13 o -8 11 3 610.34 667.15 15.93 o -7 11 3 1598.43 1647.07 27.63 o -6 11 3 867.77 840.89 16.87 o -5 11 3 841.43 822.21 16.85 o -4 11 3 1654.66 1697.91 26.10 o -3 11 3 599.00 667.29 15.31 o -2 11 3 887.32 809.42 18.75 o -1 11 3 218.31 208.33 10.16 o 0 11 3 375.21 312.73 12.95 o -11 12 3 42.16 37.66 7.12 o -10 12 3 1564.32 1662.75 37.57 o -9 12 3 47.12 53.85 7.33 o -8 12 3 1212.56 1139.13 25.98 o -7 12 3 2315.88 2224.35 38.28 o -6 12 3 5.27 2.13 5.17 o -5 12 3 2303.00 2226.67 37.74 o -4 12 3 1220.26 1200.46 26.47 o -3 12 3 46.68 54.80 6.67 o -2 12 3 1597.40 1627.23 31.59 o -1 12 3 32.39 36.23 7.31 o 0 12 3 23.87 21.64 7.21 o -11 13 3 2.75 3.93 7.29 o -10 13 3 910.87 863.59 25.13 o -9 13 3 30.65 26.18 6.80 o -8 13 3 429.54 413.17 17.22 o -7 13 3 177.59 178.88 10.20 o -6 13 3 150.97 134.66 10.88 o -5 13 3 435.98 399.77 22.21 o -4 13 3 25.58 36.44 7.51 o -3 13 3 911.71 851.92 20.35 o -2 13 3 2.39 2.60 5.85 o -9 14 3 19.81 23.96 6.72 o -8 14 3 507.30 500.85 22.13 o -7 14 3 267.47 265.15 14.65 o -6 14 3 514.00 518.80 19.52 o -5 14 3 28.50 54.92 9.40 o 0 1 4 1622.19 1354.31 12.48 o -1 2 4 13463.72 12927.90 114.99 o 0 2 4 511.44 770.45 7.56 o -2 3 4 1418.91 1599.48 14.99 o -1 3 4 1277.43 1417.86 14.59 o 0 3 4 11142.05 10609.18 95.01 o -3 4 4 3552.35 3139.31 29.47 o -2 4 4 3647.15 4915.48 45.44 o -1 4 4 3626.31 3200.10 28.49 o 0 4 4 694.51 664.25 7.48 o -4 5 4 2678.26 2702.23 25.64 o -3 5 4 3908.02 4147.61 35.49 o -2 5 4 3514.08 3716.81 34.03 o -1 5 4 2592.59 2607.47 23.50 o 0 5 4 70.85 34.92 1.77 o -5 6 4 3175.69 3008.68 29.20 o -4 6 4 1252.40 1051.95 11.00 o -3 6 4 6288.64 6445.45 54.21 o -2 6 4 1112.40 892.22 9.83 o -1 6 4 3225.68 3015.89 27.69 o 0 6 4 2297.03 2236.44 21.74 o -6 7 4 3396.66 3465.98 33.27 o -5 7 4 2263.39 2425.20 23.60 o -4 7 4 652.07 710.99 8.59 o -3 7 4 628.45 698.57 8.29 o -2 7 4 2267.35 2468.66 23.73 o -1 7 4 3628.02 3677.80 34.89 o 0 7 4 4830.86 5076.57 53.17 o -7 8 4 320.47 338.57 7.60 o -6 8 4 307.75 358.47 7.08 o -5 8 4 534.28 442.86 8.05 o -4 8 4 8174.91 8102.48 75.63 o -3 8 4 606.54 514.58 7.11 o -2 8 4 351.51 402.96 7.46 o -1 8 4 324.67 332.70 7.16 o 0 8 4 532.77 529.39 10.21 o -8 9 4 40.33 74.16 4.87 o -7 9 4 437.72 473.71 8.69 o -6 9 4 423.51 415.56 9.39 o -5 9 4 572.22 586.82 10.82 o -4 9 4 497.50 518.80 9.49 o -3 9 4 453.99 442.57 9.04 o -2 9 4 435.44 450.01 9.75 o -1 9 4 33.87 57.82 4.35 o 0 9 4 197.62 251.02 8.63 o -9 10 4 1485.56 1474.49 25.99 o -8 10 4 132.96 127.15 5.94 o -7 10 4 425.58 447.64 9.89 o -6 10 4 1048.34 1037.53 16.83 o -5 10 4 222.62 245.90 7.38 o -4 10 4 1105.28 1107.41 18.35 o -3 10 4 400.62 424.41 9.60 o -2 10 4 98.65 97.15 5.97 o -1 10 4 1464.72 1461.10 26.36 o 0 10 4 475.50 417.47 13.36 o -10 11 4 156.78 185.80 9.33 o -9 11 4 186.88 212.77 11.06 o -8 11 4 85.70 83.37 6.58 o -7 11 4 1631.19 1680.09 27.46 o -6 11 4 116.78 122.38 8.26 o -5 11 4 128.46 133.88 6.72 o -4 11 4 1555.49 1593.59 27.49 o -3 11 4 92.69 94.04 6.33 o -2 11 4 182.16 188.08 8.79 o -1 11 4 137.98 148.07 8.91 o 0 11 4 56.12 57.03 7.10 o -11 12 4 93.23 85.80 9.71 o -10 12 4 1236.38 1165.57 30.09 o -9 12 4 18.01 34.07 7.78 o -8 12 4 181.22 192.64 10.40 o -7 12 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