#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201137.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_2201137_Fobs loop_ _publ_author_name 'Dago Morales, Angel' 'Novoa de Armas, H\'ector' _publ_section_title ; Aqua(hexacyanoferrato-N)bis(\m-glycine)glycinelanthanum(III) monohydrate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m157 _journal_page_last m158 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.960 _cell_angle_beta 88.120 _cell_angle_gamma 61.380 _cell_length_a 10.0290 _cell_length_b 10.1980 _cell_length_c 12.2330 _exptl_crystal_F_000 602.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file na6145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [La((NH3CH2COO)3 H2O)] [Fe(CN)6]* H2O in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.35 _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' 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 0 0 3.30 15.73 5.56 o 2 0 0 9191.22 11128.41 273.01 o 3 0 0 55.88 35.82 18.37 o 4 0 0 0.29 -6.88 13.56 o 5 0 0 9307.77 10221.25 1834.84 o 6 0 0 465.99 414.67 82.14 o 7 0 0 5881.09 6004.51 921.12 o 8 0 0 722.13 654.54 101.26 o 9 0 0 858.41 836.83 62.52 o 10 0 0 737.85 769.41 142.57 o -9 1 0 3751.77 3254.89 168.76 o -8 1 0 67.58 79.26 28.04 o -7 1 0 5602.08 4842.46 237.11 o -6 1 0 428.83 353.71 62.85 o -5 1 0 432.69 409.89 51.63 o -4 1 0 6038.98 5613.62 254.48 o -3 1 0 5.95 29.20 13.04 o -2 1 0 8432.63 8084.51 404.78 o -1 1 0 8.34 15.24 9.98 o 0 1 0 4454.10 4141.74 93.40 o 2 1 0 1970.54 2753.45 273.09 o 3 1 0 5762.17 8215.00 168.48 o 4 1 0 1659.54 1899.71 108.41 o 5 1 0 3691.94 5010.32 188.34 o 6 1 0 477.35 621.49 39.48 o 7 1 0 86.39 74.65 23.75 o 8 1 0 1338.35 1681.64 192.45 o 9 1 0 873.59 970.77 63.51 o 10 1 0 2410.50 2872.25 197.61 o -9 2 0 249.44 136.59 42.56 o -8 2 0 698.08 582.59 151.47 o -7 2 0 1.73 -14.28 31.26 o -6 2 0 4685.52 3429.82 200.29 o -5 2 0 2035.62 1716.11 113.74 o -4 2 0 6302.94 6040.76 289.17 o -3 2 0 4777.34 4501.20 244.33 o -2 2 0 7.41 9.56 12.58 o -1 2 0 7245.24 6857.94 199.41 o 0 2 0 16682.33 15993.38 254.95 o 1 2 0 12185.56 12740.29 313.83 o 2 2 0 709.34 814.47 53.45 o 3 2 0 244.53 410.67 35.75 o 4 2 0 14171.82 21598.58 418.83 o 5 2 0 3144.80 4198.99 363.38 o 6 2 0 3864.88 5512.27 207.82 o 7 2 0 3718.53 4946.77 247.65 o 8 2 0 595.45 801.47 111.32 o 9 2 0 3257.17 4045.30 141.47 o 10 2 0 28.82 23.76 28.86 o 11 2 0 388.31 438.47 41.80 o -8 3 0 2173.93 1628.44 101.22 o -7 3 0 2234.58 1817.88 320.56 o -6 3 0 525.86 515.41 119.88 o -5 3 0 2176.23 2147.08 141.84 o -4 3 0 926.19 879.56 78.31 o -3 3 0 8134.91 7866.08 371.02 o -2 3 0 10553.89 10562.61 357.81 o -1 3 0 12597.34 12182.06 958.20 o 0 3 0 7969.01 7926.35 215.52 o 1 3 0 231.02 298.75 28.35 o 2 3 0 132.33 188.01 18.79 o 3 3 0 335.82 427.73 130.77 o 4 3 0 5536.60 7564.56 193.70 o 5 3 0 7886.80 11091.78 356.56 o 6 3 0 915.44 1284.69 182.23 o 7 3 0 630.45 825.20 53.74 o 8 3 0 560.94 786.89 45.99 o 9 3 0 358.06 457.21 38.03 o 10 3 0 4126.39 4960.79 164.60 o 11 3 0 174.37 227.12 32.85 o -7 4 0 765.91 631.55 66.42 o -6 4 0 2600.33 2410.16 179.57 o -5 4 0 723.48 690.36 48.38 o -4 4 0 1768.83 1487.08 111.13 o -3 4 0 1771.79 1604.84 154.38 o -2 4 0 578.00 578.21 52.04 o -1 4 0 3011.70 3179.84 185.42 o 0 4 0 393.76 338.02 27.01 o 1 4 0 15581.55 14790.69 347.75 o 2 4 0 616.06 705.35 105.91 o 3 4 0 5104.89 4393.92 558.16 o 4 4 0 279.47 293.73 23.66 o 5 4 0 2003.62 2929.91 144.77 o 6 4 0 2733.02 3780.01 174.89 o 7 4 0 11.48 50.18 20.73 o 8 4 0 4446.60 6036.18 193.48 o 9 4 0 134.49 185.12 26.84 o 10 4 0 1532.49 1868.39 110.07 o 11 4 0 732.26 858.47 78.23 o -6 5 0 3009.56 2955.14 188.55 o -5 5 0 219.53 172.32 38.33 o -4 5 0 395.70 405.36 37.81 o -3 5 0 2331.71 2504.98 139.08 o -2 5 0 269.50 308.22 29.19 o -1 5 0 7946.86 8144.73 320.48 o 0 5 0 278.57 303.51 40.98 o 1 5 0 458.66 407.10 31.48 o 2 5 0 3343.18 3296.24 189.06 o 3 5 0 57.59 83.17 28.85 o 4 5 0 9181.70 6932.46 1024.45 o 5 5 0 472.63 506.78 38.09 o 6 5 0 8816.47 11934.33 324.29 o 7 5 0 41.44 62.35 20.16 o 8 5 0 418.17 528.92 51.21 o 9 5 0 1282.69 1453.45 94.68 o 10 5 0 764.46 1008.97 65.31 o 11 5 0 3249.61 3994.89 122.12 o -5 6 0 2495.58 2517.13 109.42 o -4 6 0 0.25 2.60 27.75 o -3 6 0 3360.68 3476.58 165.58 o -2 6 0 30.73 36.69 27.47 o -1 6 0 564.62 518.66 41.73 o 0 6 0 609.44 566.77 44.13 o 1 6 0 524.03 462.34 40.50 o 2 6 0 3909.81 3913.90 223.08 o 3 6 0 1206.63 1101.39 137.92 o 4 6 0 3803.92 3538.05 230.77 o 5 6 0 1553.75 1255.23 76.50 o 6 6 0 78.93 132.33 23.51 o 7 6 0 2642.17 3510.00 179.82 o 8 6 0 1912.93 2650.70 224.21 o 9 6 0 3703.37 4599.65 219.97 o 10 6 0 917.79 1069.49 66.66 o 11 6 0 157.99 199.98 43.98 o -4 7 0 336.63 289.88 44.24 o -3 7 0 54.52 114.11 32.42 o -2 7 0 2962.06 2910.90 150.95 o -1 7 0 3141.62 2886.76 163.18 o 0 7 0 4748.31 4457.10 225.93 o 1 7 0 349.27 378.45 66.76 o 2 7 0 798.63 833.48 70.03 o 3 7 0 2850.08 3086.51 247.74 o 4 7 0 1699.89 1817.14 105.36 o 5 7 0 2428.79 2233.50 149.81 o 6 7 0 3409.36 2884.41 244.74 o 7 7 0 2252.13 2509.16 175.49 o 8 7 0 1363.67 1679.44 134.43 o 9 7 0 134.72 176.98 32.09 o 10 7 0 379.97 468.85 40.15 o 11 7 0 2436.25 2900.03 98.35 o -3 8 0 521.91 561.84 104.33 o -2 8 0 472.60 514.27 46.03 o -1 8 0 1965.09 2127.37 126.53 o 0 8 0 109.22 120.31 30.08 o 1 8 0 398.49 356.37 73.91 o 2 8 0 1277.86 1242.99 95.79 o 3 8 0 590.04 586.39 70.91 o 4 8 0 4191.11 4569.51 213.52 o 5 8 0 701.02 776.16 66.17 o 6 8 0 2214.03 1932.94 403.95 o 7 8 0 1113.99 773.16 62.05 o 8 8 0 822.26 908.47 69.74 o 9 8 0 3277.56 3544.03 145.23 o 10 8 0 194.28 243.86 33.17 o 11 8 0 1094.03 1289.08 125.95 o -2 9 0 365.13 435.01 58.19 o -1 9 0 581.44 640.33 54.70 o 0 9 0 3305.66 3654.10 136.48 o 1 9 0 384.37 457.23 39.89 o 2 9 0 1340.05 1204.20 90.23 o 3 9 0 223.49 230.44 32.96 o 4 9 0 745.79 700.39 46.43 o 5 9 0 2288.79 2343.12 140.80 o 6 9 0 121.28 128.32 30.04 o 7 9 0 4788.60 3556.89 271.35 o 8 9 0 17.26 26.47 26.57 o 9 9 0 983.90 1069.10 138.33 o 10 9 0 536.23 600.56 47.37 o 11 9 0 19.63 -3.10 52.21 o 0 10 0 933.52 1158.25 68.18 o 1 10 0 79.67 90.21 38.14 o 2 10 0 18.68 -26.82 44.14 o 3 10 0 2851.36 2886.70 129.71 o 4 10 0 27.76 12.66 34.08 o 5 10 0 2564.72 2477.44 144.49 o 6 10 0 5.74 -28.87 28.87 o 7 10 0 14.62 51.75 32.42 o 8 10 0 1949.35 1294.13 321.98 o 9 10 0 330.41 302.64 45.90 o 10 10 0 2906.08 3219.77 178.32 o 2 11 0 32.50 19.55 36.06 o 3 11 0 1315.75 1365.67 76.23 o 4 11 0 679.25 725.95 78.98 o 5 11 0 2.05 -26.70 32.39 o 6 11 0 1697.80 1648.02 114.47 o 7 11 0 1302.39 1181.96 76.90 o 8 11 0 957.12 873.25 67.10 o 9 11 0 537.27 398.59 56.70 o -8 -11 1 671.64 627.50 58.89 o -7 -11 1 16.13 4.92 33.07 o -6 -11 1 1470.16 1453.76 93.61 o -5 -11 1 61.60 46.75 32.49 o -4 -11 1 1118.84 1241.57 72.66 o -3 -11 1 442.23 479.20 51.42 o -10 -10 1 1278.49 1067.77 201.68 o -9 -10 1 571.44 533.53 56.25 o -8 -10 1 2275.11 1859.16 117.41 o -7 -10 1 161.64 154.30 35.98 o -6 -10 1 578.69 567.23 47.83 o -5 -10 1 260.55 281.89 37.55 o -4 -10 1 79.40 112.43 29.87 o -3 -10 1 2564.98 2721.23 118.31 o -2 -10 1 2017.55 2197.10 101.69 o -1 -10 1 1613.25 1746.21 85.10 o -10 -9 1 1229.87 1384.71 71.91 o -9 -9 1 373.78 331.64 46.39 o -8 -9 1 12.32 39.59 27.43 o -7 -9 1 1613.22 1370.71 191.96 o -6 -9 1 1642.34 1755.37 262.29 o -5 -9 1 1692.19 1596.04 180.65 o -4 -9 1 1877.44 1878.35 123.23 o -3 -9 1 795.23 796.05 100.18 o -2 -9 1 418.53 500.66 83.38 o -1 -9 1 1256.21 1296.27 87.86 o 0 -9 1 109.92 121.44 37.88 o 1 -9 1 2823.32 3129.41 131.93 o -11 -8 1 746.59 880.81 87.62 o -10 -8 1 187.19 203.62 33.25 o -9 -8 1 707.75 910.99 61.58 o -8 -8 1 2217.35 1889.36 209.33 o -7 -8 1 375.74 316.87 67.50 o -6 -8 1 4100.90 4023.16 201.96 o -5 -8 1 169.62 184.66 30.46 o -4 -8 1 1648.96 1645.76 156.12 o -3 -8 1 2409.30 2234.93 144.59 o -2 -8 1 483.75 515.50 45.56 o -1 -8 1 3022.66 2960.42 158.93 o 0 -8 1 29.49 15.63 27.27 o 1 -8 1 494.94 468.50 43.74 o 2 -8 1 1079.35 1281.13 91.20 o 3 -8 1 445.89 357.63 49.88 o -11 -7 1 750.42 831.60 85.05 o -10 -7 1 2554.02 3146.04 111.07 o -9 -7 1 126.85 153.43 40.32 o -8 -7 1 1425.14 1579.66 106.08 o -7 -7 1 579.36 612.78 177.07 o -6 -7 1 999.30 900.34 61.12 o -5 -7 1 5295.11 4741.40 493.06 o -4 -7 1 31.59 9.70 28.93 o -3 -7 1 6435.88 6486.99 275.36 o -2 -7 1 73.65 128.00 28.27 o -1 -7 1 2.28 23.15 41.48 o 0 -7 1 1138.17 1063.02 127.69 o 1 -7 1 87.98 55.04 31.26 o 2 -7 1 3790.12 3759.81 239.84 o 3 -7 1 341.46 401.13 82.72 o 4 -7 1 565.19 596.03 50.69 o -11 -6 1 142.40 134.43 32.62 o -10 -6 1 374.94 419.11 39.65 o -9 -6 1 2448.90 3101.41 122.18 o -8 -6 1 539.09 708.87 51.02 o -7 -6 1 7119.08 8378.07 289.64 o -6 -6 1 376.92 323.41 71.33 o -5 -6 1 4241.92 3640.75 439.28 o -4 -6 1 1129.85 1181.30 64.98 o -3 -6 1 2197.93 2240.41 170.26 o -2 -6 1 7735.99 8274.49 664.65 o -1 -6 1 2444.30 2051.07 177.64 o 0 -6 1 6684.55 6980.95 291.05 o 1 -6 1 325.37 336.16 33.26 o 2 -6 1 651.35 657.34 67.75 o 3 -6 1 2628.75 2534.28 147.56 o 4 -6 1 207.75 247.83 36.44 o 5 -6 1 1551.35 1476.08 198.11 o -11 -5 1 2827.78 3377.97 97.77 o -10 -5 1 441.96 508.26 44.42 o -9 -5 1 6060.83 7903.25 195.02 o -8 -5 1 702.52 823.81 50.86 o -7 -5 1 743.87 937.75 67.04 o -6 -5 1 1910.88 2353.48 147.70 o -5 -5 1 348.59 310.36 28.36 o -4 -5 1 9207.70 8172.23 754.60 o -3 -5 1 3701.83 3265.85 230.03 o -2 -5 1 11156.56 10779.62 352.88 o -1 -5 1 770.51 737.88 61.11 o 0 -5 1 635.79 623.38 52.31 o 1 -5 1 1294.15 1385.98 101.68 o 2 -5 1 2108.09 2006.49 137.57 o 3 -5 1 3295.35 3029.52 190.98 o 4 -5 1 2245.27 2227.28 176.24 o 5 -5 1 162.91 126.88 33.92 o 6 -5 1 504.92 406.60 76.07 o -11 -4 1 1333.40 1645.53 68.70 o -10 -4 1 2108.58 2558.47 102.19 o -9 -4 1 1.92 63.49 23.38 o -8 -4 1 1324.08 1791.32 114.79 o -7 -4 1 2345.30 2946.68 174.50 o -6 -4 1 2652.06 3154.26 259.54 o -5 -4 1 3640.24 4926.85 200.33 o -4 -4 1 54.45 35.66 22.53 o -3 -4 1 32.06 46.73 32.67 o -2 -4 1 6118.41 6176.39 229.56 o -1 -4 1 7498.68 7625.36 261.15 o 0 -4 1 6778.69 6659.83 262.75 o 1 -4 1 1214.60 1218.34 80.17 o 2 -4 1 1439.08 1515.41 93.87 o 3 -4 1 470.81 522.75 35.27 o 4 -4 1 280.46 291.35 34.85 o 5 -4 1 2115.59 2111.90 124.71 o 6 -4 1 226.03 268.11 38.32 o 7 -4 1 3255.55 3102.85 445.18 o -11 -3 1 1291.04 1585.03 66.70 o -10 -3 1 773.08 959.90 121.21 o -9 -3 1 4454.77 5673.39 230.86 o -8 -3 1 3837.88 4800.16 182.52 o -7 -3 1 3447.53 4640.93 189.48 o -6 -3 1 3.29 3.78 16.30 o -5 -3 1 1863.26 2588.13 128.43 o -4 -3 1 15651.00 21551.30 352.99 o -3 -3 1 424.55 280.52 26.05 o -2 -3 1 18832.57 19361.59 352.69 o -1 -3 1 12663.02 12562.62 539.54 o 0 -3 1 8384.00 8272.56 240.72 o 1 -3 1 1468.99 1452.34 97.33 o 2 -3 1 1853.86 1863.65 290.39 o 3 -3 1 4494.88 4236.61 236.49 o 4 -3 1 197.00 176.68 25.22 o 5 -3 1 2717.50 2613.68 167.71 o 6 -3 1 246.34 205.55 33.97 o 7 -3 1 228.68 291.80 42.73 o 8 -3 1 1555.85 1367.51 202.85 o -11 -2 1 2416.66 2786.03 82.71 o -10 -2 1 7.29 -27.69 28.62 o -9 -2 1 1457.78 1696.99 100.15 o -8 -2 1 122.29 225.80 25.65 o -7 -2 1 889.01 1374.83 95.53 o -6 -2 1 5167.71 6659.91 237.71 o -5 -2 1 1325.96 1996.92 223.96 o -4 -2 1 7107.53 10790.98 224.72 o -3 -2 1 899.99 1256.25 78.14 o -2 -2 1 1221.48 1172.38 99.01 o -1 -2 1 6571.20 7098.80 172.53 o 0 -2 1 30.59 29.42 12.79 o 1 -2 1 1660.50 1640.71 106.25 o 2 -2 1 115.75 83.52 17.20 o 3 -2 1 6366.19 6622.69 317.57 o 4 -2 1 1529.26 1245.20 169.76 o 5 -2 1 35.15 12.79 22.13 o 6 -2 1 2523.96 2159.78 232.69 o 7 -2 1 530.30 460.76 44.49 o 8 -2 1 2197.94 1487.92 378.01 o 9 -2 1 282.20 137.03 45.55 o -10 -1 1 1755.83 1925.51 86.52 o -9 -1 1 142.98 109.75 30.55 o -8 -1 1 3786.80 5118.17 202.01 o -7 -1 1 1.03 -13.08 21.30 o -6 -1 1 820.78 1237.61 78.59 o -5 -1 1 2298.87 3144.09 150.61 o -4 -1 1 44.86 56.44 26.69 o -3 -1 1 10177.01 14569.26 544.11 o -2 -1 1 832.52 965.28 244.16 o -1 -1 1 12807.13 13601.63 274.34 o 0 -1 1 3269.43 2908.41 94.45 o 1 -1 1 4.01 5.11 11.93 o 2 -1 1 5292.80 5070.75 318.48 o 3 -1 1 52.43 12.52 13.69 o 4 -1 1 7470.08 5829.30 371.86 o 5 -1 1 4554.60 3548.04 469.95 o 6 -1 1 2218.50 1828.36 526.23 o 7 -1 1 2691.29 1991.44 240.92 o 8 -1 1 174.93 99.80 45.97 o 9 -1 1 2152.36 1798.46 109.82 o -10 0 1 2204.98 2225.49 94.55 o -9 0 1 69.12 35.48 29.62 o -8 0 1 1114.54 1102.42 141.58 o -7 0 1 5132.60 5376.84 315.24 o -6 0 1 2647.48 3039.01 717.61 o -5 0 1 6129.25 6501.15 1384.59 o -4 0 1 249.48 271.23 56.28 o -2 0 1 382.63 410.65 24.80 o -1 0 1 173.82 214.01 24.44 o 0 0 1 10503.51 4302.63 390.39 o 3 0 1 3043.19 2658.29 161.47 o 4 0 1 1654.71 1516.05 286.06 o 5 0 1 225.48 242.21 101.01 o 6 0 1 6976.84 7548.86 1142.50 o 7 0 1 1103.13 1177.83 340.10 o 8 0 1 3480.28 3700.01 373.02 o 9 0 1 1866.14 1870.44 147.56 o 10 0 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