#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231002.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_2231002_Fobs loop_ _publ_author_name 'Zouihri, Hafid' 'Saadi, Mohamed' 'Jaber, Boujemaa' 'El Ammari, Lahcen' _publ_section_title ; Silver(I) diaquanickel(II) catena-borodiphosphate(V) hydrate, (Ag~0.57~Ni~0.22~)Ni(H~2~O)~2~[BP~2~O~8~]·0.67H~2~O ; _journal_coeditor_code BR2172 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i44 _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 9.3848 _cell_length_b 9.3848 _cell_length_c 15.8411 _exptl_crystal_F_000 1118.20 _reflns_d_resolution_high 0.5918 _[local]_cod_data_source_file br2172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ha9_p6122' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.59 _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 -1 2 0 11100.58 11871.53 140.02 o 0 2 0 8606.82 9574.62 113.42 o -1 3 0 19985.38 20536.25 175.19 o 0 3 0 53253.60 55924.52 728.65 o -2 4 0 11762.44 12384.10 156.23 o -1 4 0 1627.45 1634.77 21.48 o 0 4 0 5477.10 5935.94 85.25 o -2 5 0 18704.85 18163.61 179.32 o -1 5 0 8.64 28.65 4.58 o 0 5 0 29265.44 28944.89 383.27 o -3 6 0 19828.24 20280.27 296.36 o -2 6 0 7962.46 7876.00 83.54 o -1 6 0 9065.28 9071.99 94.22 o 0 6 0 674.05 702.23 19.95 o -3 7 0 1323.94 1300.10 24.97 o -2 7 0 5214.96 5191.79 61.63 o -1 7 0 5117.42 5177.02 54.60 o 0 7 0 736.56 748.48 23.05 o -4 8 0 122.61 162.85 17.40 o -3 8 0 47.23 63.71 9.70 o -2 8 0 72.81 108.67 8.12 o -1 8 0 2052.91 1805.92 33.54 o 0 8 0 1935.87 1861.42 46.74 o -4 9 0 331.53 385.80 19.58 o -3 9 0 2346.65 2346.67 44.00 o -2 9 0 12320.67 11962.88 146.93 o -1 9 0 395.07 369.47 16.66 o 0 9 0 51.35 84.40 13.81 o -5 10 0 2862.05 2697.93 77.10 o -4 10 0 1861.81 1794.85 48.58 o -3 10 0 1903.01 1800.55 38.88 o -2 10 0 364.69 306.50 17.77 o -1 10 0 271.06 292.84 15.72 o 0 10 0 1096.12 1191.78 49.00 o -5 11 0 3.30 5.29 13.87 o -4 11 0 1.07 -7.43 11.90 o -3 11 0 1549.50 1550.88 39.11 o -2 11 0 1778.57 1683.88 42.82 o -1 11 0 122.28 128.37 14.22 o 0 11 0 862.64 971.45 47.10 o -6 12 0 21.42 2.66 20.51 o -5 12 0 651.53 611.80 32.40 o -4 12 0 1015.60 979.27 36.79 o -3 12 0 144.85 150.36 18.27 o -2 12 0 343.68 360.29 22.88 o -1 12 0 943.21 898.74 38.23 o 0 12 0 981.38 921.13 82.01 o -6 13 0 283.19 278.14 26.50 o -5 13 0 9.35 17.81 16.27 o -4 13 0 392.01 440.66 29.79 o -3 13 0 119.37 100.25 17.43 o -2 13 0 152.47 152.32 27.51 o -1 13 0 456.36 454.76 53.74 o 0 13 0 418.27 340.51 62.60 o -7 14 0 26.04 80.70 33.21 o -6 14 0 2010.40 1899.82 69.17 o -5 14 0 858.45 817.39 45.51 o -4 14 0 39.64 45.83 19.90 o -3 14 0 3.71 40.41 24.38 o -2 14 0 272.97 309.55 34.97 o -1 14 0 2.38 -11.26 31.52 o -7 15 0 92.70 119.76 26.45 o -6 15 0 190.45 167.86 32.71 o -5 15 0 422.59 470.53 36.69 o -4 15 0 7.50 20.31 25.49 o -1 2 1 12025.14 11338.07 103.34 o 0 2 1 8749.81 10482.93 96.12 o -2 3 1 1997.61 2174.55 27.64 o -1 3 1 2329.34 2545.18 24.34 o 0 3 1 338.20 313.02 9.82 o -3 4 1 9125.43 10456.96 103.73 o -2 4 1 5714.17 5666.68 61.88 o -1 4 1 8847.96 10090.34 98.33 o 0 4 1 10047.03 10754.42 100.56 o -4 5 1 6409.00 6150.24 68.85 o -3 5 1 2487.07 3151.74 35.82 o -2 5 1 2675.17 3262.07 39.58 o -1 5 1 7027.98 6740.00 63.96 o 0 5 1 17627.31 17599.31 156.56 o -5 6 1 2331.42 2411.33 32.93 o -4 6 1 629.06 612.81 13.54 o -3 6 1 1846.51 1662.98 22.89 o -2 6 1 590.60 589.30 16.87 o -1 6 1 2475.94 2554.30 28.60 o 0 6 1 2677.89 2958.87 33.26 o -6 7 1 1970.69 2131.27 34.04 o -5 7 1 624.85 629.55 15.05 o -4 7 1 2754.26 2746.94 36.23 o -3 7 1 3081.36 3010.89 42.41 o -2 7 1 748.64 738.23 16.76 o -1 7 1 2374.93 2503.23 29.27 o 0 7 1 139.34 155.20 8.60 o -7 8 1 1969.81 1888.35 36.79 o -6 8 1 4497.12 4152.86 54.43 o -5 8 1 5741.08 5769.45 71.07 o -4 8 1 20.83 32.34 7.25 o -3 8 1 5295.41 5348.40 71.65 o -2 8 1 4928.61 4487.40 66.65 o -1 8 1 2363.88 2287.15 34.30 o 0 8 1 533.29 420.65 14.52 o -8 9 1 153.02 167.06 13.07 o -7 9 1 6263.45 6475.53 85.65 o -6 9 1 338.82 351.41 16.91 o -5 9 1 1112.66 1101.04 29.72 o -4 9 1 1328.84 1304.69 27.64 o -3 9 1 410.26 375.80 17.60 o -2 9 1 5836.94 6043.23 90.50 o -1 9 1 127.39 140.50 11.80 o 0 9 1 249.49 268.50 14.74 o -9 10 1 563.87 622.29 22.28 o -8 10 1 3307.09 3251.45 51.84 o -7 10 1 2007.77 1796.76 38.85 o -6 10 1 1052.66 1077.92 37.41 o -5 10 1 720.30 756.70 27.24 o -4 10 1 1194.65 1182.54 33.08 o -3 10 1 1998.70 1810.84 38.99 o -2 10 1 3061.67 3010.64 55.38 o -1 10 1 581.03 657.09 24.99 o 0 10 1 699.59 640.69 26.02 o -10 11 1 985.16 968.23 27.78 o -9 11 1 522.46 526.99 30.12 o -8 11 1 1778.92 1609.41 39.67 o -7 11 1 1802.02 1733.67 46.81 o -6 11 1 203.10 190.01 22.28 o -5 11 1 242.51 246.53 24.11 o -4 11 1 1801.34 1711.31 39.61 o -3 11 1 1683.61 1564.12 39.34 o -2 11 1 677.36 710.10 27.56 o -1 11 1 1137.95 1222.99 51.76 o 0 11 1 242.79 277.61 19.31 o -11 12 1 79.65 52.10 17.32 o -10 12 1 279.74 298.22 21.74 o -9 12 1 644.81 656.36 26.75 o -8 12 1 950.22 937.43 36.45 o -7 12 1 1199.36 1147.71 42.23 o -6 12 1 21.10 34.58 16.98 o -5 12 1 1190.19 1161.30 43.16 o -4 12 1 1120.05 1024.96 37.41 o -3 12 1 697.85 718.87 27.98 o -2 12 1 229.49 241.25 25.82 o -1 12 1 46.34 35.66 16.71 o 0 12 1 1016.23 1039.05 61.74 o -12 13 1 1466.22 1597.36 88.06 o -11 13 1 750.00 798.52 46.74 o -10 13 1 45.02 45.97 15.87 o -9 13 1 171.85 166.69 22.35 o -8 13 1 87.86 58.33 18.40 o -7 13 1 243.92 275.52 26.36 o -6 13 1 248.66 282.24 28.06 o -5 13 1 182.00 201.17 23.39 o -4 13 1 165.83 164.54 21.92 o -3 13 1 85.52 93.73 14.80 o -2 13 1 570.94 564.44 41.80 o -1 13 1 1391.46 1382.90 60.06 o 0 13 1 1179.33 1249.55 80.59 o -13 14 1 234.16 242.84 47.47 o -12 14 1 620.88 666.76 72.96 o -11 14 1 299.71 341.56 40.22 o -10 14 1 1544.73 1648.96 61.18 o -9 14 1 84.52 55.79 21.59 o -8 14 1 522.96 470.98 37.62 o -7 14 1 3655.59 3471.55 135.21 o -6 14 1 479.13 528.53 39.40 o -5 14 1 115.59 124.04 25.07 o -4 14 1 1522.36 1645.19 60.25 o -3 14 1 336.02 381.06 38.23 o -2 14 1 668.20 703.92 46.64 o -1 14 1 231.29 267.49 49.35 o -11 15 1 25.66 33.03 33.96 o -10 15 1 1013.48 1019.55 50.92 o -9 15 1 241.79 290.07 33.41 o -8 15 1 214.54 179.92 29.11 o -7 15 1 208.32 213.19 30.77 o -6 15 1 243.20 247.30 31.35 o -5 15 1 854.38 927.44 81.71 o -4 15 1 34.07 50.00 27.47 o 0 1 2 1727.27 1607.43 15.49 o -1 2 2 18468.63 21755.56 184.20 o 0 2 2 2693.84 3188.46 29.81 o -2 3 2 1103.90 905.72 13.88 o -1 3 2 796.79 654.59 9.36 o 0 3 2 18107.78 19383.14 175.17 o -3 4 2 7824.95 8259.89 81.13 o -2 4 2 10242.77 11502.71 115.33 o -1 4 2 7734.62 8192.90 80.83 o 0 4 2 3813.55 3497.18 35.65 o -4 5 2 3167.68 3405.26 43.41 o -3 5 2 14339.92 14732.76 141.05 o -2 5 2 14343.57 14559.15 145.99 o -1 5 2 3357.04 3609.04 36.50 o 0 5 2 5094.43 5255.98 51.98 o -5 6 2 2241.12 2306.96 32.10 o -4 6 2 1023.64 1024.24 18.25 o -3 6 2 3161.57 3471.82 41.77 o -2 6 2 1118.81 1070.66 19.27 o -1 6 2 2353.56 2459.42 27.25 o 0 6 2 5655.47 5579.96 54.12 o -6 7 2 3187.20 3044.65 43.18 o -5 7 2 2398.82 2619.30 37.19 o -4 7 2 1187.70 1088.50 18.84 o -3 7 2 1065.09 957.81 18.80 o -2 7 2 2884.41 3158.10 40.15 o -1 7 2 2694.88 2758.54 35.23 o 0 7 2 1848.47 2024.46 30.22 o -7 8 2 3646.73 3743.76 56.18 o -6 8 2 1690.01 1596.17 29.93 o -5 8 2 4011.17 3856.33 49.09 o -4 8 2 4314.15 4290.76 51.65 o -3 8 2 3750.31 3609.60 49.03 o -2 8 2 1473.68 1424.29 27.46 o -1 8 2 3638.76 3716.35 54.14 o 0 8 2 3305.14 3270.35 54.30 o -8 9 2 682.95 617.68 21.79 o -7 9 2 452.40 422.23 18.39 o -6 9 2 554.88 516.96 16.76 o -5 9 2 1697.73 1669.55 36.51 o -4 9 2 1576.83 1565.79 33.67 o -3 9 2 590.60 552.60 20.55 o -2 9 2 364.73 356.19 17.63 o -1 9 2 736.57 661.06 18.14 o 0 9 2 1157.77 1269.94 30.62 o -9 10 2 1863.12 1851.49 39.29 o -8 10 2 9.09 19.36 8.86 o -7 10 2 135.07 158.85 14.02 o -6 10 2 1164.51 1121.13 37.43 o -5 10 2 533.84 643.01 27.29 o -4 10 2 1053.24 985.52 29.97 o -3 10 2 86.87 86.80 12.31 o -2 10 2 2.41 11.10 10.09 o -1 10 2 1863.30 1819.07 60.49 o 0 10 2 553.40 486.72 19.48 o -10 11 2 791.82 815.32 26.10 o -9 11 2 29.97 24.18 9.50 o -8 11 2 217.95 222.22 18.94 o -7 11 2 2745.93 2803.60 62.73 o -6 11 2 2023.90 1862.73 56.23 o -5 11 2 1698.88 1584.58 49.46 o -4 11 2 2866.81 2967.84 56.99 o -3 11 2 254.69 205.11 17.14 o -2 11 2 42.99 52.77 14.30 o -1 11 2 769.31 832.40 35.87 o 0 11 2 534.11 571.11 25.17 o -11 12 2 641.63 619.54 32.11 o -10 12 2 2172.07 2143.75 48.99 o -9 12 2 502.14 507.19 28.02 o -8 12 2 333.69 341.53 26.02 o -7 12 2 1079.77 974.93 40.06 o -6 12 2 150.39 150.82 22.21 o -5 12 2 1387.61 1351.63 45.65 o -4 12 2 388.36 423.52 21.11 o -3 12 2 480.94 473.05 23.44 o -2 12 2 2240.55 2229.13 64.30 o -1 12 2 716.40 653.59 37.60 o 0 12 2 285.08 306.24 28.49 o -12 13 2 45.56 87.26 36.58 o -11 13 2 252.55 260.03 31.20 o -10 13 2 914.44 862.55 35.74 o -9 13 2 1366.78 1315.84 51.05 o -8 13 2 394.96 338.73 27.94 o -7 13 2 1282.99 1231.75 46.23 o -6 13 2 1007.05 1024.19 53.12 o -5 13 2 392.43 419.99 36.19 o -4 13 2 1576.61 1580.22 50.52 o -3 13 2 907.35 857.04 35.62 o -2 13 2 147.61 138.25 27.85 o -1 13 2 83.56 117.53 26.10 o 0 13 2 16.11 23.03 32.51 o -13 14 2 373.23 439.19 78.45 o -12 14 2 1023.26 1108.97 76.67 o -11 14 2 146.29 113.21 30.39 o -10 14 2 742.19 758.11 42.91 o -9 14 2 1269.25 1246.69 55.49 o -8 14 2 16.47 32.97 21.18 o -7 14 2 1973.71 1902.23 69.99 o -6 14 2 13.62 -2.48 18.31 o -5 14 2 1101.05 1059.50 50.72 o -4 14 2 737.36 714.89 40.23 o -3 14 2 195.22 176.22 23.00 o -2 14 2 935.80 1042.39 62.15 o -1 14 2 233.29 256.30 48.86 o -11 15 2 247.60 196.07 35.70 o -10 15 2 55.48 35.66 21.69 o -9 15 2 271.70 308.25 34.18 o -8 15 2 596.37 599.85 42.98 o -7 15 2 505.86 497.73 39.89 o -6 15 2 251.71 259.16 34.10 o -5 15 2 58.51 105.57 31.85 o -4 15 2 246.61 235.81 40.73 o 0 1 3 1748.30 2107.01 20.45 o -1 2 3 225.55 256.31 5.61 o 0 2 3 57154.16 59287.65 482.91 o -2 3 3 5932.11 6536.93 59.90 o -1 3 3 5696.11 6342.01 59.40 o 0 3 3 30457.93 28132.76 244.47 o -3 4 3 3854.97 3757.38 44.24 o -2 4 3 4448.50 4826.11 54.92 o -1 4 3 3891.98 3772.04 39.13 o 0 4 3 630.02 590.82 10.53 o -4 5 3 12738.27 12552.47 128.15 o -3 5 3 3315.13 3372.69 41.66 o -2 5 3 3308.21 3282.22 37.96 o -1 5 3 12596.33 12656.24 114.30 o 0 5 3 2591.70 2681.16 30.74 o -5 6 3 2697.09 2560.73 37.15 o -4 6 3 8854.37 8940.46 89.92 o -3 6 3 102.99 89.13 6.89 o -2 6 3 8543.61 8773.04 90.02 o -1 6 3 2665.02 2568.22 28.70 o 0 6 3 6813.17 6719.44 68.22 o -6 7 3 2741.53 2949.01 44.18 o -5 7 3 19128.93 18741.82 189.39 o -4 7 3 2455.35 2422.59 33.44 o -3 7 3 2512.46 2527.60 35.81 o -2 7 3 19019.75 18823.73 189.37 o -1 7 3 2836.03 3053.43 37.04 o 0 7 3 11305.67 10415.06 121.06 o -7 8 3 1186.89 1160.20 26.45 o -6 8 3 956.71 993.31 22.41 o -5 8 3 1518.74 1479.59 35.71 o -4 8 3 641.61 661.66 17.35 o -3 8 3 1509.10 1424.75 25.53 o -2 8 3 859.88 876.34 23.94 o -1 8 3 1180.56 1138.99 24.31 o 0 8 3 384.29 394.06 17.11 o -8 9 3 5032.97 4841.54 71.42 o -7 9 3 176.65 211.86 13.38 o -6 9 3 1303.26 1219.55 29.61 o -5 9 3 8003.03 7546.85 99.75 o -4 9 3 7938.70 7721.02 93.02 o -3 9 3 1412.65 1322.04 27.47 o -2 9 3 200.94 246.90 13.89 o -1 9 3 5265.26 5055.46 69.58 o 0 9 3 848.29 877.17 25.65 o -9 10 3 1600.78 1543.54 35.72 o -8 10 3 781.69 768.13 23.17 o -7 10 3 8.89 12.15 8.88 o -6 10 3 90.25 77.31 14.59 o -5 10 3 0.14 -7.12 10.82 o -4 10 3 88.11 91.33 12.96 o -3 10 3 31.29 35.60 11.20 o -2 10 3 847.38 864.40 34.79 o -1 10 3 1540.12 1444.62 36.51 o 0 10 3 84.10 65.62 11.36 o -10 11 3 178.28 167.17 14.91 o -9 11 3 331.75 328.77 16.52 o -8 11 3 1712.74 1672.13 42.95 o -7 11 3 884.36 849.98 33.29 o -6 11 3 1757.77 1697.42 53.35 o -5 11 3 1549.00 1514.80 46.97 o -4 11 3 917.13 938.52 29.78 o -3 11 3 1658.11 1620.26 40.49 o -2 11 3 320.48 297.24 20.37 o -1 11 3 179.01 176.11 20.60 o 0 11 3 193.21 180.43 25.43 o -11 12 3 553.25 579.24 26.28 o -10 12 3 2558.78 2681.99 53.82 o -9 12 3 517.70 514.00 28.13 o -8 12 3 884.27 851.62 37.57 o -7 12 3 3544.93 3297.80 77.86 o -6 12 3 27.22 34.77 17.17 o -5 12 3 3495.14 3361.50 87.85 o -4 12 3 877.17 832.94 29.16 o -3 12 3 453.88 442.38 23.21 o -2 12 3 2657.31 2694.76 72.41 o -1 12 3 593.83 643.08 36.47 o 0 12 3 454.48 483.84 34.13 o -12 13 3 882.93 929.56 69.58 o -11 13 3 6.66 12.40 19.60 o -10 13 3 779.68 795.84 36.71 o -9 13 3 328.39 325.45 27.28 o -8 13 3 208.29 201.93 24.19 o -7 13 3 168.05 177.45 23.61 o -6 13 3 206.41 184.29 25.17 o -5 13 3 207.37 185.47 23.27 o -4 13 3 286.46 283.71 18.61 o -3 13 3 776.27 781.31 34.51 o -2 13 3 6.47 -13.38 19.08 o -1 13 3 850.14 897.48 51.28 o 0 13 3 1203.08 1085.27 86.04 o -13 14 3 138.10 63.32 37.00 o -12 14 3 754.88 662.09 63.28 o -11 14 3 880.79 857.12 66.76 o -10 14 3 130.60 137.52 25.09 o -9 14 3 282.43 264.11 35.34 o -8 14 3 269.43 285.06 32.50 o -7 14 3 290.86 302.07 33.19 o -6 14 3 273.67 309.07 32.47 o -5 14 3 238.11 251.28 29.70 o -4 14 3 132.26 72.10 41.56 o -3 14 3 925.04 913.46 41.87 o -2 14 3 788.25 818.22 60.07 o -1 14 3 142.00 140.75 41.95 o -11 15 3 441.99 398.29 43.37 o -10 15 3 89.63 79.25 24.15 o -9 15 3 777.82 712.80 45.51 o -8 15 3 400.66 355.49 36.74 o -7 15 3 360.14 335.37 34.91 o -6 15 3 805.03 825.89 47.38 o -5 15 3 91.78 106.47 33.41 o -4 15 3 443.13 501.10 50.50 o 0 1 4 1150.25 986.30 12.10 o -1 2 4 13979.48 15802.89 127.79 o 0 2 4 3417.48 3739.14 34.31 o -2 3 4 208.72 227.43 6.35 o -1 3 4 101.01 102.92 4.86 o 0 3 4 5012.20 4884.40 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