#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012477.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_2012477_Fobs loop_ _publ_author_name 'Scherb, Sandra' 'N\"ather, Christian' 'Bensch, Wolfgang' _publ_section_title ; Diaquabis[\m-(R,R)-tartrato-\k^4^O^1^,O^2^:O^3^,O^4^]dinickel(II) trihydrate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m135 _journal_page_last m136 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.8072 _cell_length_b 11.0636 _cell_length_c 17.9361 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.7552 _[local]_cod_data_source_file av1097Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nickeltartrat-pentahydrat bei 150 K 7 in P2(1)2(1)2(1) (SAN47)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 2916.51 2392.66 27.11 o 4 0 0 4684.32 4216.73 98.73 o 6 0 0 2628.95 2663.57 15.48 o 8 0 0 2345.23 2665.32 36.18 o 10 0 0 3384.13 3087.83 111.50 o 1 1 0 10029.57 8713.67 68.69 o 3 1 0 2224.32 1821.22 10.96 o 4 1 0 1444.07 1401.54 11.56 o 5 1 0 394.71 448.83 6.30 o 6 1 0 26662.68 29197.53 314.95 o 7 1 0 666.58 695.36 9.90 o 8 1 0 388.86 414.14 6.73 o 9 1 0 2052.97 1983.97 43.52 o 10 1 0 1456.29 1370.36 33.87 o 0 2 0 18169.69 16363.91 130.21 o 1 2 0 10332.74 9665.61 139.46 o 2 2 0 37.65 57.63 7.39 o 3 2 0 22208.72 22991.95 213.03 o 4 2 0 22420.64 23700.26 106.71 o 5 2 0 2279.53 2449.89 16.96 o 6 2 0 918.80 932.93 7.99 o 7 2 0 825.29 972.57 8.33 o 8 2 0 2584.23 2748.97 22.47 o 9 2 0 1124.60 1050.62 16.49 o 10 2 0 1455.26 1270.74 31.79 o 1 3 0 7246.03 6155.26 80.59 o 2 3 0 638.83 555.33 12.35 o 3 3 0 4274.02 3758.25 30.72 o 4 3 0 1629.47 1642.69 18.52 o 5 3 0 38.02 45.20 5.59 o 6 3 0 8390.94 8322.41 83.44 o 7 3 0 3396.64 3573.18 24.05 o 8 3 0 38.90 120.13 15.90 o 9 3 0 254.80 255.18 7.13 o 10 3 0 1647.32 1513.85 38.54 o 0 4 0 3155.92 2748.36 139.54 o 1 4 0 599.21 628.45 11.16 o 2 4 0 462.49 547.84 8.06 o 3 4 0 2278.88 2047.51 27.69 o 4 4 0 2946.23 2999.29 16.25 o 5 4 0 7736.84 7555.45 98.65 o 6 4 0 4513.67 4628.97 35.14 o 7 4 0 4040.31 4102.71 29.69 o 8 4 0 5037.72 5317.05 82.66 o 9 4 0 2903.97 2825.30 71.55 o 1 5 0 5682.08 4712.45 91.28 o 2 5 0 11661.62 11450.28 225.92 o 3 5 0 20742.07 21943.95 233.15 o 4 5 0 3034.24 2831.68 22.62 o 5 5 0 8655.68 8657.67 54.31 o 6 5 0 193.00 208.70 8.54 o 7 5 0 5087.51 5550.05 69.78 o 8 5 0 1420.19 1428.93 10.36 o 9 5 0 25.46 33.10 10.33 o 0 6 0 4281.79 4337.47 178.55 o 1 6 0 27575.02 26110.24 245.36 o 2 6 0 57.21 63.51 6.89 o 3 6 0 21263.74 21763.85 358.94 o 4 6 0 7.85 9.33 6.36 o 5 6 0 3621.22 3645.18 48.11 o 6 6 0 635.70 696.10 13.97 o 7 6 0 512.53 585.19 8.74 o 8 6 0 580.47 579.40 8.98 o 9 6 0 6435.66 5992.59 122.28 o 1 7 0 24528.59 24868.42 409.32 o 2 7 0 550.65 517.83 10.45 o 3 7 0 11264.81 11321.88 201.23 o 4 7 0 2473.83 2402.76 55.30 o 5 7 0 974.38 1012.02 26.84 o 6 7 0 28.97 39.57 7.59 o 7 7 0 6681.72 7273.59 159.92 o 8 7 0 727.11 654.85 18.50 o 9 7 0 432.65 399.08 20.63 o 0 8 0 205.62 195.90 11.08 o 1 8 0 12398.27 12322.29 154.01 o 2 8 0 4710.64 4669.39 91.42 o 3 8 0 5100.21 4837.14 62.50 o 4 8 0 355.73 402.72 6.14 o 5 8 0 7401.42 8138.49 175.49 o 6 8 0 71.60 58.55 6.74 o 7 8 0 314.31 312.39 11.31 o 8 8 0 343.39 352.13 8.90 o 1 9 0 790.47 817.59 12.52 o 2 9 0 2095.26 1963.26 42.55 o 3 9 0 7814.87 7795.65 88.60 o 4 9 0 198.74 242.71 11.14 o 5 9 0 1112.92 1085.67 26.47 o 6 9 0 37.53 58.16 8.76 o 7 9 0 1163.56 1098.77 31.92 o 8 9 0 63.32 41.28 9.85 o 0 10 0 548.41 595.05 18.09 o 1 10 0 1021.24 1026.59 14.25 o 2 10 0 91.25 106.30 11.74 o 3 10 0 1154.18 1287.57 37.52 o 4 10 0 2814.16 2979.14 33.81 o 5 10 0 8323.71 8554.44 95.38 o 6 10 0 416.35 393.73 15.70 o 7 10 0 13.95 12.58 9.11 o 1 11 0 1033.51 1056.27 11.92 o 2 11 0 5733.34 5997.32 76.73 o 3 11 0 1069.45 1139.78 31.11 o 4 11 0 515.06 523.02 20.87 o 5 11 0 574.14 581.10 15.46 o 6 11 0 1540.21 1531.32 19.99 o 0 12 0 3333.67 3446.31 36.93 o 1 12 0 2131.83 2310.88 60.87 o 2 12 0 2.87 0.60 9.40 o 3 12 0 233.34 268.19 18.06 o 4 12 0 8586.70 8452.43 259.43 o 5 12 0 589.17 587.47 12.09 o 1 13 0 10.98 19.73 7.37 o 2 13 0 8423.56 8349.24 314.59 o 3 13 0 427.95 448.54 27.95 o 4 13 0 15.59 33.84 12.39 o 0 14 0 6404.47 6451.62 330.45 o 1 14 0 71.73 74.26 14.53 o 2 14 0 124.81 115.40 10.87 o 1 0 1 17.92 15.39 6.70 o 2 0 1 12.28 13.78 7.32 o 3 0 1 846.65 785.89 10.18 o 4 0 1 138.70 123.18 6.52 o 5 0 1 135.43 129.15 6.29 o 6 0 1 84.84 83.36 5.63 o 7 0 1 578.60 584.74 6.81 o 8 0 1 548.27 631.27 7.58 o 9 0 1 1036.28 1006.26 26.12 o 10 0 1 275.56 239.41 12.84 o -10 1 1 230.22 206.42 17.40 o -9 1 1 973.42 942.97 17.78 o -8 1 1 204.27 202.69 7.22 o -7 1 1 411.03 414.09 6.37 o -6 1 1 1993.58 2081.89 26.48 o -5 1 1 1704.96 1721.12 14.49 o -4 1 1 122.35 111.20 6.48 o -3 1 1 80.66 78.33 5.79 o -2 1 1 283.89 244.92 7.99 o -1 1 1 130.10 102.68 8.55 o 1 1 1 135.63 103.34 8.55 o 2 1 1 254.14 214.63 7.89 o 3 1 1 86.97 90.50 6.06 o 4 1 1 108.52 99.33 6.39 o 5 1 1 1583.62 1601.97 15.05 o 6 1 1 2098.47 2217.32 10.19 o 7 1 1 382.49 395.57 6.32 o 8 1 1 218.65 214.34 7.16 o 9 1 1 869.58 838.31 16.89 o 10 1 1 311.15 265.24 14.76 o -10 2 1 424.07 406.46 12.32 o -9 2 1 446.36 431.67 13.04 o -8 2 1 611.86 643.91 17.84 o -7 2 1 1266.68 1386.23 11.01 o -6 2 1 579.32 574.86 12.84 o -5 2 1 299.14 290.41 5.84 o -4 2 1 810.26 824.71 8.08 o -3 2 1 862.96 817.31 8.37 o -2 2 1 459.35 418.36 8.48 o -1 2 1 93.21 84.36 9.24 o 0 2 1 0.13 9.81 9.65 o 1 2 1 87.73 78.83 9.22 o 2 2 1 447.43 401.22 8.42 o 3 2 1 745.40 703.19 7.97 o 4 2 1 850.27 858.64 8.20 o 5 2 1 272.08 265.47 5.77 o 6 2 1 550.36 550.23 8.07 o 7 2 1 1290.48 1414.32 18.36 o 8 2 1 680.95 717.83 12.31 o 9 2 1 480.75 482.95 9.78 o 10 2 1 419.68 406.61 14.23 o -10 3 1 805.90 692.97 27.27 o -9 3 1 1115.97 1129.25 22.51 o -8 3 1 712.90 751.28 9.79 o -7 3 1 1242.71 1264.23 20.73 o -6 3 1 379.55 370.33 7.13 o -5 3 1 775.97 738.28 8.80 o -4 3 1 198.45 178.69 5.97 o -3 3 1 179.36 171.58 6.46 o -2 3 1 147.34 133.31 7.03 o -1 3 1 690.72 607.10 11.32 o 0 3 1 1.29 5.46 11.25 o 1 3 1 674.20 576.78 15.27 o 2 3 1 152.34 139.17 6.76 o 3 3 1 200.04 187.17 5.99 o 4 3 1 178.46 157.77 5.67 o 5 3 1 786.54 760.01 6.99 o 6 3 1 399.00 395.00 9.17 o 7 3 1 1282.36 1308.88 18.76 o 8 3 1 680.89 705.32 11.00 o 9 3 1 1020.71 1016.27 25.41 o 10 3 1 794.05 672.45 14.67 o -9 4 1 498.52 502.24 9.92 o -8 4 1 891.57 946.63 9.11 o -7 4 1 331.63 376.69 8.50 o -6 4 1 1267.29 1307.39 16.02 o -5 4 1 660.87 645.41 9.70 o -4 4 1 596.16 580.83 8.70 o -3 4 1 454.00 440.66 8.97 o -2 4 1 495.08 487.69 7.71 o -1 4 1 1541.24 1488.56 16.61 o 0 4 1 470.04 453.01 12.39 o 1 4 1 1472.25 1415.61 26.52 o 2 4 1 489.60 481.61 8.84 o 3 4 1 446.17 425.75 7.37 o 4 4 1 517.63 519.80 7.75 o 5 4 1 654.38 643.45 8.04 o 6 4 1 1371.51 1443.54 14.94 o 7 4 1 379.16 425.97 7.05 o 8 4 1 805.73 820.97 19.80 o 9 4 1 595.84 600.46 8.60 o -9 5 1 454.65 464.27 13.28 o -8 5 1 431.74 428.74 11.30 o -7 5 1 876.29 932.90 25.36 o -6 5 1 159.76 175.14 7.09 o -5 5 1 834.72 844.48 8.11 o -4 5 1 365.03 375.54 6.60 o -3 5 1 731.79 699.60 13.71 o -2 5 1 1369.13 1265.80 16.80 o -1 5 1 138.60 103.67 7.52 o 0 5 1 282.59 267.07 9.84 o 1 5 1 150.01 119.67 8.14 o 2 5 1 1415.24 1300.24 11.78 o 3 5 1 755.08 742.90 13.02 o 4 5 1 468.48 480.65 6.87 o 5 5 1 836.09 830.82 8.87 o 6 5 1 170.01 168.53 6.42 o 7 5 1 770.77 807.64 8.45 o 8 5 1 451.40 467.33 7.54 o 9 5 1 486.21 475.47 13.47 o -9 6 1 591.47 555.39 15.34 o -8 6 1 1073.94 1056.71 18.10 o -7 6 1 180.56 210.85 8.63 o -6 6 1 332.33 370.13 8.26 o -5 6 1 330.27 345.21 9.34 o -4 6 1 726.93 721.27 9.45 o -3 6 1 382.80 372.07 9.95 o -2 6 1 558.69 528.92 11.12 o -1 6 1 673.80 629.28 11.48 o 0 6 1 481.82 439.79 10.19 o 1 6 1 681.57 636.33 9.79 o 2 6 1 618.44 603.92 16.78 o 3 6 1 377.04 362.49 7.97 o 4 6 1 642.78 635.13 10.58 o 5 6 1 283.49 287.22 6.75 o 6 6 1 362.91 400.81 8.36 o 7 6 1 150.82 170.24 6.69 o 8 6 1 1104.28 1084.23 21.22 o 9 6 1 627.45 608.01 10.90 o -9 7 1 57.58 45.06 8.82 o -8 7 1 395.18 397.04 14.80 o -7 7 1 966.70 980.05 18.03 o -6 7 1 389.84 417.45 9.99 o -5 7 1 437.45 412.01 10.28 o -4 7 1 517.82 510.91 7.91 o -3 7 1 245.90 249.78 6.81 o -2 7 1 376.39 362.28 8.14 o -1 7 1 659.12 614.09 9.50 o 0 7 1 5.29 5.58 7.45 o 1 7 1 644.62 618.37 14.05 o 2 7 1 366.02 351.67 10.85 o 3 7 1 256.85 254.32 6.58 o 4 7 1 543.79 557.20 19.41 o 5 7 1 419.94 420.64 7.75 o 6 7 1 375.45 400.74 7.82 o 7 7 1 1029.30 1046.57 9.89 o 8 7 1 284.59 274.72 12.50 o 9 7 1 63.76 37.80 9.23 o -8 8 1 989.20 1065.93 18.33 o -7 8 1 135.28 119.84 6.57 o -6 8 1 1218.61 1292.00 14.50 o -5 8 1 234.69 264.73 10.62 o -4 8 1 42.82 44.08 5.90 o -3 8 1 613.64 605.55 7.78 o -2 8 1 497.06 505.36 9.01 o -1 8 1 714.59 664.50 12.91 o 0 8 1 1304.98 1223.75 24.75 o 1 8 1 734.50 687.87 8.16 o 2 8 1 564.11 563.07 18.21 o 3 8 1 589.97 553.08 10.83 o 4 8 1 50.64 59.27 5.61 o 5 8 1 268.15 298.36 8.43 o 6 8 1 1050.94 1095.55 11.59 o 7 8 1 200.67 184.18 6.61 o 8 8 1 1034.62 1091.52 11.57 o -8 9 1 1974.07 1705.11 41.62 o -7 9 1 283.46 306.27 15.85 o -6 9 1 141.64 156.03 8.02 o -5 9 1 790.58 751.18 11.27 o -4 9 1 62.75 83.07 10.74 o -3 9 1 30.59 30.31 6.62 o -2 9 1 95.51 85.04 7.57 o -1 9 1 932.49 889.44 18.66 o 0 9 1 882.12 832.69 10.92 o 1 9 1 814.42 763.17 8.47 o 2 9 1 104.41 98.48 6.55 o 3 9 1 42.36 34.57 6.70 o 4 9 1 55.25 71.83 9.10 o 5 9 1 863.91 836.16 26.93 o 6 9 1 133.57 144.85 7.49 o 7 9 1 390.10 397.96 9.55 o 8 9 1 1916.18 1648.67 63.68 o -7 10 1 491.84 454.33 18.82 o -6 10 1 567.29 576.90 11.23 o -5 10 1 25.89 29.99 9.37 o -4 10 1 983.01 1030.60 13.16 o -3 10 1 621.26 669.13 14.08 o -2 10 1 458.56 463.38 13.86 o -1 10 1 405.22 418.07 17.42 o 0 10 1 281.55 274.16 9.27 o 1 10 1 404.35 412.14 10.43 o 2 10 1 478.01 495.51 11.96 o 3 10 1 747.00 819.00 15.02 o 4 10 1 958.91 1024.19 25.53 o 5 10 1 11.12 14.63 7.67 o 6 10 1 529.50 495.67 9.72 o 7 10 1 368.52 312.66 21.75 o -6 11 1 145.49 121.09 11.31 o -5 11 1 307.30 306.83 15.39 o -4 11 1 336.11 316.93 8.35 o -3 11 1 43.63 42.56 11.80 o -2 11 1 104.10 107.86 8.43 o -1 11 1 540.38 561.83 13.13 o 0 11 1 873.38 918.85 14.50 o 1 11 1 505.18 546.44 10.35 o 2 11 1 114.35 128.21 8.43 o 3 11 1 35.62 47.74 7.51 o 4 11 1 269.98 256.91 7.80 o 5 11 1 454.53 456.39 11.30 o 6 11 1 110.80 121.06 13.98 o -5 12 1 22.39 19.27 10.19 o -4 12 1 185.15 176.64 7.62 o -3 12 1 799.92 785.28 20.73 o -2 12 1 543.38 566.02 14.00 o -1 12 1 554.37 610.60 18.03 o 0 12 1 270.72 285.40 16.03 o 1 12 1 493.32 540.37 15.84 o 2 12 1 551.40 589.49 14.49 o 3 12 1 844.88 873.51 36.89 o 4 12 1 228.79 188.79 8.05 o 5 12 1 21.50 13.83 11.06 o -4 13 1 244.55 231.49 10.85 o -3 13 1 47.19 28.47 11.06 o -2 13 1 2283.63 2306.41 61.58 o -1 13 1 181.77 171.68 8.41 o 0 13 1 87.45 85.49 8.71 o 1 13 1 205.39 194.06 17.46 o 2 13 1 2294.07 2292.10 34.87 o 3 13 1 46.45 23.55 13.18 o 4 13 1 200.54 189.85 14.37 o -3 14 1 1074.12 873.13 27.17 o -2 14 1 240.02 216.13 14.53 o -1 14 1 324.83 342.63 14.40 o 0 14 1 5.22 -10.33 10.33 o 1 14 1 389.12 410.21 31.08 o 2 14 1 242.37 192.79 10.60 o 3 14 1 940.65 795.63 26.34 o 2 0 2 10863.32 11084.78 91.78 o 3 0 2 2835.56 2487.05 12.54 o 4 0 2 5094.98 5346.94 43.49 o 5 0 2 1771.27 1837.15 15.37 o 6 0 2 3797.25 3889.51 48.48 o 7 0 2 6470.56 6541.89 78.83 o 8 0 2 138.01 177.02 7.34 o 9 0 2 4.32 9.09 5.99 o 10 0 2 1049.67 922.22 17.06 o -10 1 2 327.65 268.53 16.14 o -9 1 2 2679.64 2777.27 49.70 o -8 1 2 596.74 625.39 7.86 o -7 1 2 898.12 958.89 12.94 o -6 1 2 1916.27 1925.68 22.23 o -5 1 2 16910.18 18078.86 189.70 o -4 1 2 4368.74 4128.30 37.09 o -3 1 2 10893.73 11188.30 83.93 o -2 1 2 42.72 59.44 7.82 o 0 1 2 4887.39 3602.38 82.45 o 2 1 2 72.47 99.42 8.05 o 3 1 2 12490.43 13138.14 141.35 o 4 1 2 4186.32 3944.49 25.80 o 5 1 2 16207.38 17299.18 167.99 o 6 1 2 1859.90 1876.82 26.47 o 7 1 2 668.72 697.26 7.64 o 8 1 2 702.67 732.34 8.06 o 9 1 2 3263.22 3373.01 37.90 o 10 1 2 388.41 334.61 9.51 o -10 2 2 297.78 274.55 15.17 o -9 2 2 237.38 232.69 11.09 o -8 2 2 681.73 752.34 15.97 o -7 2 2 6128.64 6678.40 76.93 o -6 2 2 7366.17 7575.49 74.96 o -5 2 2 6096.88 6235.79 57.82 o -4 2 2 5959.33 6413.44 49.80 o -3 2 2 19977.86 20501.02 167.97 o -2 2 2 10449.58 10074.15 136.42 o -1 2 2 13931.87 12874.42 154.09 o 0 2 2 6272.05 5344.90 81.98 o 1 2 2 12719.46 11402.52 124.83 o 2 2 2 10771.82 10484.52 40.16 o 3 2 2 17441.09 17506.13 135.45 o 4 2 2 5438.40 5802.78 75.68 o 5 2 2 6253.63 6392.26 65.76 o 6 2 2 7427.51 7635.06 43.56 o 7 2 2 6202.38 6803.47 55.77 o 8 2 2 687.63 775.80 19.38 o 9 2 2 235.71 217.02 7.12 o 10 2 2 306.14 272.66 10.55 o -10 3 2 382.00 312.18 19.61 o -9 3 2 3915.81 3858.00 65.31 o -8 3 2 4257.50 4473.84 51.95 o -7 3 2 1976.60 2085.95 24.99 o -6 3 2 2568.29 2614.41 32.82 o -5 3 2 4953.58 4874.78 43.41 o -4 3 2 5122.73 4843.46 76.83 o -3 3 2 5962.42 5741.44 48.90 o -2 3 2 1066.76 1110.33 10.91 o -1 3 2 26599.44 25284.16 508.12 o 0 3 2 17901.57 15921.52 207.65 o 1 3 2 25468.26 24979.58 152.43 o 2 3 2 865.18 909.48 15.83 o 3 3 2 5794.07 5649.49 61.12 o 4 3 2 4725.66 4462.56 44.28 o 5 3 2 5160.09 5016.85 35.45 o 6 3 2 2899.86 2972.32 31.75 o 7 3 2 1842.71 1977.06 32.14 o 8 3 2 4673.40 4934.71 66.96 o 9 3 2 3802.51 3683.81 52.21 o 10 3 2 370.43 331.37 16.66 o -9 4 2 1123.29 1029.86 27.56 o -8 4 2 2420.61 2529.45 29.43 o -7 4 2 6560.18 7298.22 57.90 o -6 4 2 6260.26 6338.40 28.02 o -5 4 2 957.73 940.02 12.48 o -4 4 2 1334.91 1300.94 9.80 o -3 4 2 16555.75 16932.35 201.27 o 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