#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018577.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_2018577_Fobs loop_ _publ_author_name 'Guesmi, Abderrahmen' 'Driss, Ahmed' _publ_section_title ; KCo(H~2~O)~2~BP~2~O~8~·0.48H~2~O and K~0.17~Ca~0.42~Co(H~2~O)~2~BP~2~O~8~·H~2~O: two cobalt borophosphates with helical ribbons and disordered (K,Ca)/H~2~O schemes ; _journal_coeditor_code LG3086 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i55 _journal_page_last i59 _journal_volume 68 _journal_year 2012 _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 9.5231 _cell_length_b 9.5231 _cell_length_c 15.6326 _exptl_crystal_F_000 1018.80 _reflns_d_resolution_high 0.7841 _[local]_cod_data_source_file lg3086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KCoBPO (I) in P 65 2 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.63 _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 1771.75 1907.96 19.47 o -1 2 0 10813.98 9414.33 47.42 o 0 2 0 496.22 690.91 19.41 o -1 3 0 7167.13 7244.53 51.52 o 0 3 0 21091.45 21260.59 169.71 o -2 4 0 530.46 520.49 18.73 o -1 4 0 581.33 652.63 7.82 o 0 4 0 2079.14 2209.60 33.08 o -2 5 0 10943.08 11086.98 139.06 o -1 5 0 298.50 484.30 13.28 o 0 5 0 5676.15 5986.67 67.43 o -3 6 0 13768.43 12791.72 90.21 o -2 6 0 1672.82 1573.30 23.47 o -1 6 0 7102.57 7036.91 52.64 o 0 6 0 17.40 37.23 2.96 o -3 7 0 42.25 60.38 2.43 o -2 7 0 3081.67 3220.09 58.16 o -1 7 0 1724.06 1774.86 18.16 o 0 7 0 565.06 531.69 11.92 o -4 8 0 505.04 592.35 74.10 o -3 8 0 452.00 480.84 9.15 o -2 8 0 235.94 223.58 6.87 o -1 8 0 1791.78 1660.13 14.67 o 0 8 0 692.03 620.09 20.82 o -4 9 0 103.17 82.07 3.47 o -3 9 0 908.22 849.28 25.49 o -2 9 0 3283.14 3041.98 22.52 o -1 9 0 301.37 314.14 7.88 o 0 9 0 19.97 55.66 3.84 o -5 10 0 1756.65 1670.21 92.76 o -4 10 0 358.62 335.87 22.06 o -3 10 0 518.74 583.27 22.09 o -2 10 0 378.91 396.36 9.92 o -1 10 0 3.16 36.08 3.70 o 0 10 0 317.59 328.09 13.09 o -5 11 0 227.70 208.63 10.59 o -4 11 0 232.65 276.82 15.00 o -3 11 0 1489.29 1568.22 19.16 o -2 11 0 1859.01 1740.51 29.18 o -6 12 0 121.85 148.94 8.89 o -5 12 0 23.03 44.16 3.88 o 0 1 1 2253.44 1950.95 9.55 o -1 2 1 5437.44 5308.43 47.59 o 0 2 1 9165.29 8781.60 60.23 o -2 3 1 13340.60 12767.08 57.77 o -1 3 1 13813.33 13390.53 72.54 o 0 3 1 795.94 671.18 8.73 o -3 4 1 2368.08 2534.63 18.14 o -2 4 1 1194.94 1262.00 18.77 o -1 4 1 2334.62 2475.23 14.20 o 0 4 1 17608.35 18488.53 106.39 o -4 5 1 1782.36 1663.14 16.27 o -3 5 1 3875.18 4106.49 32.07 o -2 5 1 3955.72 4147.59 43.53 o -1 5 1 2109.75 2002.87 12.61 o 0 5 1 5791.12 5574.89 24.66 o -5 6 1 6165.77 6259.44 31.00 o -4 6 1 1546.35 1542.17 25.29 o -3 6 1 28.31 260.99 5.76 o -2 6 1 1532.70 1509.35 23.12 o -1 6 1 6254.49 6370.11 61.58 o 0 6 1 5558.12 5649.34 26.40 o -6 7 1 654.87 639.90 8.81 o -5 7 1 662.25 632.82 12.03 o -4 7 1 2388.39 2329.70 16.10 o -3 7 1 2311.68 2230.84 32.60 o -2 7 1 767.79 720.81 9.77 o -1 7 1 854.05 839.56 9.84 o 0 7 1 37.24 62.27 2.36 o -7 8 1 1131.69 1107.31 16.94 o -6 8 1 953.99 899.79 11.75 o -5 8 1 1592.45 1496.02 23.51 o -4 8 1 1196.57 1346.22 51.55 o -3 8 1 1399.37 1282.01 19.84 o -2 8 1 1085.02 1016.15 18.20 o -1 8 1 1316.55 1242.98 19.17 o 0 8 1 552.68 540.96 11.35 o -8 9 1 527.12 599.76 10.13 o -7 9 1 4710.38 4654.14 37.49 o -6 9 1 1217.32 1158.63 14.53 o -5 9 1 928.90 943.75 22.23 o -4 9 1 1078.25 1066.03 14.73 o -3 9 1 1270.03 1244.46 15.95 o -2 9 1 4477.16 4370.40 49.86 o -1 9 1 481.51 548.72 9.80 o 0 9 1 6.34 61.36 3.30 o -9 10 1 766.32 785.95 12.35 o -8 10 1 631.66 602.12 11.82 o -7 10 1 761.95 761.82 13.60 o -6 10 1 428.42 386.16 10.56 o -5 10 1 14.19 34.39 10.53 o -4 10 1 484.49 458.10 11.30 o -3 10 1 794.19 779.80 12.81 o -2 10 1 530.22 533.83 11.31 o -1 10 1 743.96 769.01 12.29 o 0 10 1 134.48 132.45 4.74 o -9 11 1 194.28 213.44 7.26 o -8 11 1 291.95 281.07 8.92 o -7 11 1 1461.34 1507.90 25.22 o -6 11 1 334.03 331.66 10.78 o -5 11 1 375.63 379.89 12.51 o -4 11 1 1453.37 1490.50 20.34 o -3 11 1 266.23 269.37 10.80 o -2 11 1 272.53 319.52 13.15 o -7 12 1 945.28 931.87 17.70 o -6 12 1 208.94 214.07 7.98 o -5 12 1 938.84 969.92 17.88 o 0 1 2 5937.51 5627.90 35.39 o -1 2 2 3465.78 3339.45 16.20 o 0 2 2 6771.91 6726.97 60.89 o -2 3 2 4098.88 4361.07 48.79 o -1 3 2 3677.67 3868.32 53.66 o 0 3 2 3368.27 4046.96 26.43 o -3 4 2 903.82 1087.34 20.18 o -2 4 2 7253.07 6983.67 73.17 o -1 4 2 1109.64 1328.85 22.31 o 0 4 2 649.99 678.98 6.70 o -4 5 2 3478.06 3521.31 24.16 o -3 5 2 9460.64 9458.24 81.74 o -2 5 2 9394.96 9391.28 50.09 o -1 5 2 3739.54 3704.78 29.74 o 0 5 2 1463.50 1420.29 10.52 o -5 6 2 377.82 418.99 7.16 o -4 6 2 2830.41 2981.91 33.60 o -3 6 2 66.01 90.75 3.45 o -2 6 2 3184.21 3321.14 29.27 o -1 6 2 419.56 472.18 6.94 o 0 6 2 4726.59 4737.12 39.28 o -6 7 2 3749.26 3636.93 22.91 o -5 7 2 1124.01 1213.21 12.35 o -4 7 2 251.31 251.96 6.39 o -3 7 2 315.60 283.14 7.42 o -2 7 2 1412.86 1518.77 13.78 o -1 7 2 3486.32 3339.26 34.45 o 0 7 2 1661.97 1639.24 13.98 o -7 8 2 2701.68 2639.28 18.34 o -6 8 2 2805.76 2805.71 20.05 o -5 8 2 601.76 631.67 10.95 o -4 8 2 2866.81 2793.48 21.49 o -3 8 2 568.54 597.73 10.67 o -2 8 2 2528.13 2506.82 18.98 o -1 8 2 2666.04 2638.53 20.19 o 0 8 2 175.81 236.04 7.58 o -8 9 2 495.95 499.42 13.61 o -7 9 2 1007.69 994.48 13.38 o -6 9 2 318.86 326.53 8.25 o -5 9 2 2916.31 3070.51 35.90 o -4 9 2 2840.95 2931.66 34.26 o -3 9 2 334.72 362.41 8.59 o -2 9 2 905.22 890.43 12.73 o -1 9 2 565.90 575.07 13.68 o 0 9 2 1028.34 1054.63 13.48 o -9 10 2 393.28 380.07 9.22 o -8 10 2 37.31 50.55 3.06 o -7 10 2 11.00 65.73 5.30 o -6 10 2 118.54 139.52 6.99 o -5 10 2 1.77 -2.51 5.37 o -4 10 2 113.12 130.35 5.24 o -3 10 2 7.42 57.90 4.73 o -2 10 2 42.98 59.78 4.88 o -1 10 2 376.99 372.75 9.28 o 0 10 2 890.88 841.61 13.41 o -9 11 2 103.72 139.85 4.59 o -8 11 2 198.00 177.80 5.74 o -7 11 2 1231.59 1293.77 19.06 o -6 11 2 586.47 598.80 13.44 o -5 11 2 489.11 473.41 12.60 o -4 11 2 1297.69 1277.63 19.06 o -3 11 2 208.36 183.85 7.77 o -2 11 2 89.30 129.41 4.53 o -7 12 2 263.07 287.68 13.18 o -6 12 2 2.45 9.40 15.17 o -5 12 2 328.69 347.67 16.68 o 0 1 3 275.16 347.53 12.07 o -1 2 3 119.94 99.99 2.97 o 0 2 3 19407.14 19653.87 158.61 o -2 3 3 3260.82 3243.65 42.56 o -1 3 3 3141.19 3118.27 44.56 o 0 3 3 11704.61 10673.72 44.81 o -3 4 3 1561.58 1570.53 8.71 o -2 4 3 5378.79 5825.93 45.65 o -1 4 3 1528.52 1576.04 11.76 o 0 4 3 2504.81 2732.61 24.16 o -4 5 3 6473.15 6490.04 67.60 o -3 5 3 1788.16 1852.04 26.28 o -2 5 3 1485.52 1529.38 11.38 o -1 5 3 6442.77 6464.40 74.76 o 0 5 3 1309.67 1453.37 28.34 o -5 6 3 1235.44 1156.35 16.64 o -4 6 3 2453.42 2291.47 16.88 o -3 6 3 6.49 69.37 3.82 o -2 6 3 2353.22 2148.42 26.31 o -1 6 3 1216.51 1131.11 10.18 o 0 6 3 2566.22 2468.77 28.05 o -6 7 3 1221.85 1317.59 30.01 o -5 7 3 7739.09 7418.92 67.45 o -4 7 3 304.49 357.85 8.15 o -3 7 3 325.61 359.68 7.19 o -2 7 3 7651.77 7340.00 36.30 o -1 7 3 1263.45 1351.69 22.27 o 0 7 3 3459.16 3214.45 19.39 o -7 8 3 643.25 587.19 9.38 o -6 8 3 1273.89 1294.88 16.24 o -5 8 3 448.41 506.28 17.08 o -4 8 3 634.19 568.20 10.69 o -3 8 3 447.50 484.27 13.72 o -2 8 3 1192.65 1210.01 13.66 o -1 8 3 667.20 609.87 9.49 o 0 8 3 791.45 744.13 14.23 o -8 9 3 3468.61 3361.20 22.54 o -7 9 3 92.31 156.79 5.55 o -6 9 3 1643.14 1545.32 34.60 o -5 9 3 1952.70 1860.76 24.64 o -4 9 3 1940.87 1818.49 33.90 o -3 9 3 1755.53 1644.47 30.31 o -2 9 3 102.97 153.70 9.56 o -1 9 3 3602.34 3473.45 23.00 o 0 9 3 289.33 335.73 8.54 o -9 10 3 382.32 410.09 13.74 o -8 10 3 553.93 588.47 11.90 o -7 10 3 72.58 55.36 3.05 o -6 10 3 26.31 65.19 3.18 o -5 10 3 0.56 22.67 5.85 o -4 10 3 26.14 60.39 5.16 o -3 10 3 89.59 83.61 7.72 o -2 10 3 604.63 637.75 15.92 o -1 10 3 373.09 409.48 9.51 o 0 10 3 389.23 500.66 10.95 o -9 11 3 22.76 28.31 5.16 o -8 11 3 975.16 886.59 14.92 o -7 11 3 59.29 65.06 7.06 o -6 11 3 1641.80 1621.10 21.37 o -5 11 3 1513.00 1530.59 20.69 o -4 11 3 32.72 42.44 4.64 o -3 11 3 924.84 839.28 16.53 o -2 11 3 22.71 36.27 4.97 o -6 12 3 4.57 34.80 4.53 o 0 1 4 4418.31 4588.25 24.02 o -1 2 4 2418.07 2449.50 8.67 o 0 2 4 6239.24 5939.92 29.99 o -2 3 4 548.16 658.92 11.33 o -1 3 4 770.22 904.99 22.34 o 0 3 4 2.98 37.77 1.14 o -3 4 4 2205.53 2243.04 16.69 o -2 4 4 1998.85 2280.57 25.89 o -1 4 4 2162.23 2237.83 29.80 o 0 4 4 327.27 370.81 5.45 o -4 5 4 1037.59 1099.04 11.22 o -3 5 4 6364.96 6568.75 74.36 o -2 5 4 6121.50 6298.10 48.29 o -1 5 4 930.94 1029.70 11.21 o 0 5 4 214.85 211.80 4.92 o -5 6 4 789.88 762.65 12.63 o -4 6 4 3884.24 4067.23 45.84 o -3 6 4 303.92 371.21 6.32 o -2 6 4 3609.18 3914.65 51.35 o -1 6 4 773.60 720.58 8.55 o 0 6 4 1106.75 979.18 23.08 o -6 7 4 2352.01 2199.35 25.67 o -5 7 4 1251.79 1286.51 13.02 o -4 7 4 1647.29 1752.40 22.32 o -3 7 4 1556.74 1704.90 20.24 o -2 7 4 1018.10 1031.74 11.77 o -1 7 4 2302.21 2207.47 17.68 o 0 7 4 4515.07 4371.95 29.63 o -7 8 4 1645.91 1483.83 14.15 o -6 8 4 1780.98 1824.37 16.64 o -5 8 4 351.59 424.60 8.62 o -4 8 4 8536.11 7805.97 55.91 o -3 8 4 369.34 415.11 8.63 o -2 8 4 1947.19 1976.89 18.74 o -1 8 4 1597.36 1425.96 18.52 o 0 8 4 79.48 94.53 4.89 o -8 9 4 167.09 197.62 8.96 o -7 9 4 569.59 525.82 10.41 o -6 9 4 20.48 32.23 3.47 o -5 9 4 1941.97 1916.10 37.41 o -4 9 4 1976.46 1928.15 23.39 o -3 9 4 43.42 50.79 5.84 o -2 9 4 635.19 595.63 12.79 o -1 9 4 158.83 205.14 10.05 o 0 9 4 153.94 135.53 4.17 o -9 10 4 981.52 975.09 14.24 o -8 10 4 126.60 138.68 4.82 o -7 10 4 180.62 231.50 7.57 o -6 10 4 16.16 56.28 5.01 o -5 10 4 127.28 130.60 5.28 o -4 10 4 4.63 45.96 4.37 o -3 10 4 209.60 242.36 7.85 o -2 10 4 170.85 172.11 8.03 o -1 10 4 952.88 929.14 22.73 o 0 10 4 1641.85 1526.15 27.72 o -9 11 4 42.14 51.96 5.44 o -8 11 4 103.05 115.98 4.22 o -7 11 4 1616.37 1581.63 27.08 o -6 11 4 47.88 80.70 3.92 o -5 11 4 77.40 115.91 4.52 o -4 11 4 1565.10 1586.90 21.17 o -3 11 4 109.26 139.91 4.94 o -2 11 4 38.69 46.49 5.51 o 0 1 5 8436.03 9275.09 41.79 o -1 2 5 977.39 1113.75 13.70 o 0 2 5 1127.41 1057.80 6.27 o -2 3 5 1464.71 1272.42 8.93 o -1 3 5 1476.23 1299.89 11.18 o 0 3 5 354.56 408.62 7.52 o -3 4 5 2005.45 2053.21 12.49 o -2 4 5 1641.79 1638.11 28.95 o -1 4 5 2148.72 2223.88 14.92 o 0 4 5 9777.26 9754.78 37.59 o -4 5 5 2730.69 2569.36 24.56 o -3 5 5 1242.55 1367.69 15.31 o -2 5 5 1246.41 1404.65 13.28 o -1 5 5 2796.64 2548.88 31.48 o 0 5 5 244.04 280.66 5.69 o -5 6 5 5167.41 5318.62 39.09 o -4 6 5 2571.87 2524.94 19.41 o -3 6 5 18.11 149.25 4.39 o -2 6 5 2382.02 2331.67 15.89 o -1 6 5 5090.37 5225.04 59.12 o 0 6 5 1379.22 1467.83 12.55 o -6 7 5 148.41 186.90 7.73 o -5 7 5 315.86 331.89 10.56 o -4 7 5 356.77 391.93 12.00 o -3 7 5 383.28 411.86 8.07 o -2 7 5 311.30 329.84 7.47 o -1 7 5 193.03 212.74 8.73 o 0 7 5 570.47 521.24 12.59 o -7 8 5 2319.14 2312.52 23.59 o -6 8 5 77.45 102.83 3.40 o -5 8 5 856.63 877.77 29.32 o -4 8 5 324.82 409.23 22.89 o -3 8 5 1027.63 1040.55 12.83 o -2 8 5 81.40 115.52 5.54 o -1 8 5 2344.29 2338.07 24.97 o 0 8 5 119.24 145.28 4.82 o -8 9 5 454.64 542.84 11.09 o -7 9 5 1790.81 1701.52 17.68 o -6 9 5 551.49 568.82 10.67 o -5 9 5 639.00 594.89 17.54 o -4 9 5 593.17 554.84 11.48 o -3 9 5 548.81 568.44 10.58 o -2 9 5 1864.54 1735.99 23.83 o -1 9 5 507.92 604.09 12.75 o 0 9 5 20.19 45.34 4.74 o -9 10 5 644.73 652.20 11.74 o -8 10 5 1074.82 1083.06 15.63 o -7 10 5 1113.65 1069.28 15.20 o -6 10 5 335.63 370.97 10.70 o -5 10 5 130.42 135.83 5.25 o -4 10 5 370.42 403.46 11.08 o -3 10 5 1045.10 993.33 14.66 o -2 10 5 1050.61 1052.59 15.33 o -1 10 5 708.44 693.46 12.07 o 0 10 5 184.27 169.15 5.34 o -9 11 5 526.26 535.51 12.94 o -8 11 5 16.93 30.47 6.39 o -7 11 5 1910.27 2008.46 25.84 o -6 11 5 582.19 529.70 13.46 o -5 11 5 529.97 533.85 13.33 o -4 11 5 1929.01 2018.35 28.65 o -3 11 5 23.60 39.04 5.09 o -2 11 5 423.09 417.26 21.20 o 0 0 6 102160.31 100173.04 434.86 o 0 1 6 310.72 349.32 3.32 o -1 2 6 3595.75 3404.05 28.48 o 0 2 6 470.85 581.35 8.88 o -2 3 6 241.10 350.87 10.15 o -1 3 6 268.75 355.91 7.43 o 0 3 6 3812.35 3481.35 24.46 o -3 4 6 2256.18 2261.78 14.73 o -2 4 6 2994.85 2872.37 33.95 o -1 4 6 2123.00 2143.92 20.89 o 0 4 6 796.41 831.15 13.40 o -4 5 6 1077.87 1103.59 9.94 o -3 5 6 2890.99 2824.85 36.13 o -2 5 6 2737.77 2674.54 28.67 o -1 5 6 1075.69 1077.99 9.71 o 0 5 6 891.01 796.93 8.91 o -5 6 6 8577.53 8663.46 68.27 o -4 6 6 1369.58 1485.59 30.39 o -3 6 6 4787.91 4171.50 29.87 o -2 6 6 1288.34 1379.41 12.84 o -1 6 6 8172.03 8209.03 80.24 o 0 6 6 7.85 67.93 3.84 o -6 7 6 911.27 922.21 11.03 o -5 7 6 2052.25 2130.11 28.39 o -4 7 6 12.52 34.50 2.78 o -3 7 6 12.33 30.33 2.63 o -2 7 6 1956.33 2024.46 36.06 o -1 7 6 930.21 911.31 14.23 o 0 7 6 344.98 335.25 7.42 o -7 8 6 738.32 761.97 10.93 o -6 8 6 1342.63 1315.70 15.91 o -5 8 6 1350.87 1310.15 14.66 o -4 8 6 17.23 44.33 3.84 o -3 8 6 1203.70 1193.39 13.99 o -2 8 6 1364.56 1292.66 31.13 o -1 8 6 842.25 879.37 16.67 o 0 8 6 560.91 529.33 10.78 o -8 9 6 124.78 148.05 4.95 o -7 9 6 2373.71 2289.38 36.47 o -6 9 6 571.17 534.91 19.66 o -5 9 6 163.40 202.14 7.54 o -4 9 6 162.27 214.26 8.03 o -3 9 6 659.88 632.80 13.00 o -2 9 6 2304.89 2269.16 20.53 o -1 9 6 117.21 147.74 4.48 o 0 9 6 196.89 194.86 6.19 o -9 10 6 323.29 400.46 13.02 o -8 10 6 418.63 463.02 12.67 o -7 10 6 69.35 127.31 6.45 o -6 10 6 440.28 459.44 17.50 o -5 10 6 1408.23 1461.07 19.28 o -4 10 6 445.55 456.19 17.15 o -3 10 6 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