#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200311.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_2200311_Fobs loop_ _publ_author_name 'Krishnakumar, R. V.' 'Subha Nandhini, M.' 'Natarajan, S.' _publ_section_title ; Trichloro(sarcosinio)zinc(II) monohydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m192 _journal_page_last m194 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.618 _cell_angle_gamma 90.000 _cell_length_a 6.6181 _cell_length_b 7.4989 _cell_length_c 9.8996 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file na6068Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SARCOSINE ZINC CHLORIDE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.51 _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+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 1 0 0 4.38 4.94 0.43 o 2 0 0 967.15 972.40 7.50 o 3 0 0 2243.46 2113.31 13.26 o 4 0 0 2341.82 2289.63 16.61 o 5 0 0 3.96 3.69 1.81 o 6 0 0 1161.01 1123.94 14.44 o 7 0 0 6.30 7.70 2.41 o 1 1 0 4257.04 3812.30 42.59 o 2 1 0 2749.89 2766.88 12.20 o 3 1 0 261.81 269.76 4.85 o 4 1 0 1463.29 1366.70 12.71 o 5 1 0 149.86 153.36 4.20 o 6 1 0 392.90 361.17 8.14 o 7 1 0 478.17 484.93 10.41 o 0 2 0 3736.46 3815.05 46.19 o 1 2 0 5644.15 5407.53 60.90 o 2 2 0 3007.75 3046.71 14.44 o 3 2 0 2686.33 2599.06 15.49 o 4 2 0 252.21 272.09 5.60 o 5 2 0 75.81 86.15 2.60 o 6 2 0 302.41 309.62 7.79 o 7 2 0 173.29 174.81 5.26 o 1 3 0 2086.14 2036.19 11.64 o 2 3 0 934.86 993.68 8.45 o 3 3 0 748.69 784.47 8.73 o 4 3 0 930.40 911.69 10.76 o 5 3 0 759.72 767.97 11.08 o 6 3 0 234.46 239.78 6.17 o 7 3 0 293.86 290.25 8.55 o 0 4 0 3625.61 3471.29 17.17 o 1 4 0 239.43 233.32 4.51 o 2 4 0 687.38 712.74 8.32 o 3 4 0 190.18 197.39 4.76 o 4 4 0 275.21 264.95 6.24 o 5 4 0 336.32 338.23 7.87 o 6 4 0 374.28 382.47 8.95 o 7 4 0 75.30 80.08 3.03 o 1 5 0 347.21 373.10 6.28 o 2 5 0 747.69 707.58 9.07 o 3 5 0 223.81 228.61 5.58 o 4 5 0 352.38 361.55 7.58 o 5 5 0 39.54 38.90 2.02 o 6 5 0 283.61 270.95 7.04 o 0 6 0 477.33 471.88 7.71 o 1 6 0 116.95 116.70 3.50 o 2 6 0 453.04 468.27 8.00 o 3 6 0 407.79 411.43 8.09 o 4 6 0 170.20 166.36 5.13 o 5 6 0 141.22 136.23 3.96 o 1 7 0 657.10 648.17 10.17 o 2 7 0 395.53 390.25 8.17 o 3 7 0 21.57 21.52 1.64 o 4 7 0 212.63 216.71 6.08 o 0 8 0 569.67 595.66 10.46 o 1 8 0 87.49 83.83 2.70 o 2 8 0 192.36 190.99 5.50 o 3 8 0 33.22 30.90 2.05 o -7 0 1 527.46 526.79 10.85 o -6 0 1 223.69 216.86 6.30 o -5 0 1 1144.68 1152.58 13.12 o -4 0 1 644.93 642.36 8.64 o -3 0 1 3.62 7.83 0.74 o -2 0 1 3.85 17.80 0.81 o -1 0 1 1422.78 1607.11 7.43 o 0 0 1 1.45 50.22 0.66 o 1 0 1 3189.03 2680.67 37.62 o 2 0 1 466.23 557.55 5.97 o 3 0 1 728.16 707.01 7.91 o 4 0 1 1781.20 1770.94 14.52 o 5 0 1 352.66 347.38 7.15 o 6 0 1 1554.95 1499.63 16.73 o 7 0 1 489.39 474.32 10.29 o -7 1 1 10.81 12.08 1.59 o -6 1 1 269.22 272.29 7.06 o -5 1 1 228.05 230.00 6.04 o -4 1 1 2025.18 1979.59 15.38 o -3 1 1 1623.93 1573.72 11.34 o -2 1 1 1588.25 1660.43 9.88 o -1 1 1 2091.70 1984.15 8.31 o 0 1 1 3482.52 3770.30 26.35 o 1 1 1 1389.26 1546.09 7.21 o 2 1 1 7610.02 7431.91 83.80 o 3 1 1 4067.16 3828.82 19.15 o 4 1 1 820.39 797.63 9.65 o 5 1 1 990.18 963.92 11.99 o 6 1 1 821.62 838.97 12.44 o 7 1 1 73.00 75.79 2.82 o -7 2 1 587.73 596.07 11.55 o -6 2 1 64.55 61.87 2.32 o -5 2 1 77.49 82.90 2.41 o -4 2 1 2168.61 2145.40 16.02 o -3 2 1 2339.52 2420.36 14.89 o -2 2 1 3308.07 3537.31 15.61 o -1 2 1 11.62 10.64 0.62 o 0 2 1 1155.90 1213.36 4.84 o 1 2 1 1797.40 2009.75 9.56 o 2 2 1 1625.46 1609.26 10.28 o 3 2 1 613.07 624.64 7.41 o 4 2 1 2036.60 2072.40 15.72 o 5 2 1 88.71 89.07 2.78 o 6 2 1 390.47 391.14 8.76 o 7 2 1 393.76 407.72 9.84 o -7 3 1 18.25 20.17 2.05 o -6 3 1 456.55 454.57 9.45 o -5 3 1 341.34 334.58 7.29 o -4 3 1 572.66 601.08 8.71 o -3 3 1 3152.14 3202.37 18.07 o -2 3 1 42.58 43.26 1.36 o -1 3 1 169.93 154.10 3.12 o 0 3 1 2777.68 2781.77 9.15 o 1 3 1 756.00 786.55 7.10 o 2 3 1 372.86 347.43 5.24 o 3 3 1 2970.00 3050.30 17.60 o 4 3 1 8.09 10.44 1.19 o 5 3 1 500.37 508.10 9.00 o 6 3 1 289.00 292.11 7.82 o 7 3 1 128.79 133.46 4.09 o -7 4 1 488.83 483.45 11.04 o -6 4 1 355.39 366.95 9.04 o -5 4 1 462.32 468.43 8.95 o -4 4 1 1085.88 1105.78 12.35 o -3 4 1 699.13 663.83 8.78 o -2 4 1 539.89 545.32 7.26 o -1 4 1 2739.68 2733.38 15.07 o 0 4 1 508.57 516.72 4.53 o 1 4 1 576.56 579.39 6.78 o 2 4 1 573.25 591.57 7.56 o 3 4 1 214.09 207.33 5.10 o 4 4 1 756.45 771.20 10.69 o 5 4 1 154.90 159.20 4.83 o 6 4 1 318.22 335.53 8.65 o -6 5 1 242.56 261.19 6.91 o -5 5 1 862.85 844.74 12.48 o -4 5 1 584.45 613.93 9.90 o -3 5 1 707.22 726.89 9.98 o -2 5 1 659.85 693.48 8.97 o -1 5 1 22.86 30.50 1.30 o 0 5 1 1264.14 1214.48 12.21 o 1 5 1 1121.68 1110.02 10.91 o 2 5 1 470.77 469.21 7.37 o 3 5 1 396.02 424.62 7.61 o 4 5 1 244.45 244.47 6.46 o 5 5 1 89.92 83.03 2.69 o 6 5 1 130.30 128.07 3.84 o -5 6 1 56.11 54.78 2.51 o -4 6 1 438.16 429.59 8.88 o -3 6 1 70.52 74.64 2.29 o -2 6 1 862.97 877.56 10.98 o -1 6 1 356.06 340.16 6.81 o 0 6 1 21.63 23.70 0.99 o 1 6 1 285.09 311.54 6.51 o 2 6 1 1348.45 1308.07 13.45 o 3 6 1 75.52 71.75 2.37 o 4 6 1 226.67 236.56 6.58 o 5 6 1 78.43 81.01 2.78 o -4 7 1 6.51 4.53 2.29 o -3 7 1 370.12 360.28 8.40 o -2 7 1 115.22 108.99 3.38 o -1 7 1 352.91 351.43 7.47 o 0 7 1 598.47 592.27 6.87 o 1 7 1 68.78 71.87 2.25 o 2 7 1 180.88 185.95 5.03 o 3 7 1 398.45 398.65 8.55 o 4 7 1 28.43 29.21 1.99 o -3 8 1 43.47 45.89 2.29 o -2 8 1 204.17 206.40 5.72 o -1 8 1 293.95 290.29 7.79 o 0 8 1 91.83 98.43 4.39 o 1 8 1 714.69 712.00 11.84 o 2 8 1 110.74 109.58 3.39 o 3 8 1 38.90 39.82 2.23 o -7 0 2 409.21 402.51 9.48 o -6 0 2 96.82 103.21 3.29 o -5 0 2 101.62 97.19 2.90 o -4 0 2 197.70 177.30 4.71 o -3 0 2 134.00 119.46 3.55 o -2 0 2 927.70 982.80 7.98 o -1 0 2 1234.60 1261.78 7.01 o 0 0 2 6056.55 5895.77 38.77 o 1 0 2 1691.53 1578.14 8.52 o 2 0 2 2885.59 2832.42 14.77 o 3 0 2 1705.87 1670.52 12.91 o 4 0 2 5.35 3.84 1.53 o 5 0 2 857.10 815.80 11.44 o 6 0 2 579.12 565.95 10.55 o 7 0 2 14.35 15.05 1.66 o -7 1 2 378.41 375.56 9.44 o -6 1 2 283.70 289.64 7.28 o -5 1 2 679.11 681.21 10.05 o -4 1 2 774.72 777.95 9.52 o -3 1 2 499.46 497.68 6.61 o -2 1 2 230.90 214.15 3.68 o -1 1 2 3850.90 4297.13 50.00 o 0 1 2 359.60 374.80 2.88 o 1 1 2 891.38 983.55 7.06 o 2 1 2 67.47 80.32 2.11 o 3 1 2 910.36 877.08 9.26 o 4 1 2 94.62 99.40 2.79 o 5 1 2 117.61 126.95 3.65 o 6 1 2 439.07 445.80 9.35 o 7 1 2 320.69 320.54 8.98 o -7 2 2 94.23 103.63 3.30 o -6 2 2 26.54 28.03 1.79 o -5 2 2 273.67 272.91 6.58 o -4 2 2 40.73 42.29 1.63 o -3 2 2 1991.49 1997.87 13.46 o -2 2 2 20.03 14.00 0.72 o -1 2 2 9032.25 9471.38 89.31 o 0 2 2 894.56 929.29 5.25 o 1 2 2 714.32 790.24 6.70 o 2 2 2 2330.85 2356.27 13.27 o 3 2 2 3995.84 3834.47 19.98 o 4 2 2 271.81 256.99 5.92 o 5 2 2 368.51 356.45 7.53 o 6 2 2 431.85 436.37 9.25 o 7 2 2 80.56 85.71 3.14 o -7 3 2 494.84 514.58 11.39 o -6 3 2 46.57 48.84 2.27 o -5 3 2 287.86 294.53 7.09 o -4 3 2 1431.84 1447.21 13.61 o -3 3 2 322.53 331.80 5.92 o -2 3 2 1886.69 1976.91 12.72 o -1 3 2 3587.40 3702.99 15.94 o 0 3 2 641.20 681.46 4.66 o 1 3 2 1478.95 1501.30 10.47 o 2 3 2 1278.77 1246.78 10.55 o 3 3 2 18.31 19.52 1.30 o 4 3 2 341.85 353.14 6.94 o 5 3 2 339.73 314.05 7.33 o 6 3 2 322.92 318.78 8.43 o 7 3 2 129.13 142.63 4.05 o -6 4 2 490.55 476.27 9.99 o -5 4 2 127.07 122.16 3.58 o -4 4 2 547.60 564.48 8.79 o -3 4 2 1802.96 1821.22 14.69 o -2 4 2 277.75 285.84 5.24 o -1 4 2 917.01 932.82 9.09 o 0 4 2 4535.08 4577.26 22.98 o 1 4 2 195.35 210.39 4.50 o 2 4 2 1084.96 1077.64 10.26 o 3 4 2 1099.23 1135.23 11.52 o 4 4 2 564.50 568.44 9.17 o 5 4 2 639.11 655.89 10.99 o 6 4 2 287.17 297.34 8.39 o -6 5 2 132.66 127.90 3.83 o -5 5 2 530.71 538.53 10.29 o -4 5 2 605.58 643.72 10.13 o -3 5 2 12.26 12.96 1.27 o -2 5 2 1828.48 1806.33 14.62 o -1 5 2 1511.55 1486.33 12.66 o 0 5 2 135.38 132.62 4.17 o 1 5 2 1827.84 1868.28 14.23 o 2 5 2 588.08 595.91 8.67 o 3 5 2 29.85 37.17 1.79 o 4 5 2 592.87 574.94 9.57 o 5 5 2 210.38 215.87 5.85 o 6 5 2 90.57 88.62 3.19 o -5 6 2 284.33 282.24 7.93 o -4 6 2 60.65 55.66 2.31 o -3 6 2 1722.30 1657.73 16.39 o -2 6 2 568.80 576.77 9.23 o -1 6 2 328.00 318.28 6.59 o 0 6 2 272.32 276.46 4.34 o 1 6 2 678.07 678.42 9.64 o 2 6 2 391.38 398.05 7.66 o 3 6 2 802.39 794.56 11.27 o 4 6 2 85.21 87.10 2.75 o 5 6 2 70.76 72.74 2.77 o -4 7 2 141.54 146.91 4.47 o -3 7 2 97.10 98.75 2.93 o -2 7 2 303.95 319.51 7.39 o -1 7 2 691.64 677.32 10.40 o 0 7 2 145.52 143.18 4.85 o 1 7 2 900.39 920.82 12.59 o 2 7 2 117.77 115.55 3.33 o 3 7 2 74.63 78.51 2.61 o 4 7 2 245.07 264.06 7.67 o -3 8 2 184.57 182.70 5.58 o -2 8 2 268.43 264.14 7.43 o -1 8 2 37.33 33.24 1.95 o 0 8 2 272.19 269.52 5.22 o 1 8 2 22.02 23.75 1.79 o 2 8 2 46.87 49.98 2.29 o 3 8 2 14.79 13.28 1.66 o -7 0 3 752.40 774.41 13.18 o -6 0 3 223.51 220.32 5.69 o -5 0 3 1895.98 1858.47 17.41 o -4 0 3 2526.17 2550.83 18.29 o -3 0 3 0.04 -0.29 0.66 o -2 0 3 180.91 203.86 4.01 o -1 0 3 9122.06 9530.40 90.47 o 0 0 3 3247.40 3594.14 34.18 o 1 0 3 892.38 933.00 7.31 o 2 0 3 96.99 92.84 2.56 o 3 0 3 0.57 0.30 0.85 o 4 0 3 4.65 5.24 0.98 o 5 0 3 36.26 37.18 1.89 o 6 0 3 231.01 231.63 6.73 o 7 0 3 5.17 6.05 2.17 o -7 1 3 4.98 2.77 2.30 o -6 1 3 201.76 211.15 5.78 o -5 1 3 335.34 343.06 7.38 o -4 1 3 492.86 485.92 7.82 o -3 1 3 1718.63 1680.91 12.31 o -2 1 3 420.26 404.76 5.37 o -1 1 3 808.76 820.63 6.42 o 0 1 3 1992.69 2017.17 11.31 o 1 1 3 1733.67 1721.09 10.69 o 2 1 3 1123.02 1036.22 9.63 o 3 1 3 1379.26 1310.97 11.91 o 4 1 3 322.21 336.99 6.78 o 5 1 3 1125.99 1069.13 13.11 o 6 1 3 291.43 295.17 7.86 o 7 1 3 22.57 24.05 2.02 o -7 2 3 357.81 381.72 9.80 o -6 2 3 171.69 173.48 5.24 o -5 2 3 509.09 514.27 9.05 o -4 2 3 1659.91 1619.61 14.44 o -3 2 3 241.13 243.72 4.84 o -2 2 3 1968.92 2018.32 12.21 o -1 2 3 1642.23 1759.75 10.75 o 0 2 3 1580.63 1644.25 6.92 o 1 2 3 950.05 929.37 7.74 o 2 2 3 1372.36 1371.69 11.09 o 3 2 3 552.19 525.26 7.47 o 4 2 3 113.69 109.35 3.24 o 5 2 3 46.62 50.09 2.19 o 6 2 3 31.30 29.29 1.99 o 7 2 3 204.46 203.22 5.67 o -7 3 3 23.86 22.28 2.15 o -6 3 3 427.73 438.72 9.59 o -5 3 3 269.84 287.37 7.00 o -4 3 3 89.58 94.15 2.71 o -3 3 3 1053.38 1024.36 10.47 o -2 3 3 1517.02 1515.97 11.66 o -1 3 3 2009.25 2010.51 12.17 o 0 3 3 1930.79 1949.32 14.32 o 1 3 3 200.73 217.65 4.14 o 2 3 3 1862.70 1824.22 13.47 o 3 3 3 1670.13 1674.67 14.08 o 4 3 3 162.96 157.79 4.26 o 5 3 3 1040.90 1039.38 13.87 o 6 3 3 452.37 434.18 9.85 o 7 3 3 114.22 110.67 3.57 o -6 4 3 20.28 21.11 1.83 o -5 4 3 1277.38 1282.42 14.90 o -4 4 3 104.64 101.30 3.12 o -3 4 3 123.52 113.41 3.30 o -2 4 3 408.70 426.46 6.71 o -1 4 3 1847.61 1803.95 13.38 o 0 4 3 487.53 472.11 9.80 o 1 4 3 3173.64 3170.60 17.96 o 2 4 3 80.34 86.31 2.60 o 3 4 3 160.86 161.53 4.68 o 4 4 3 649.50 621.70 9.96 o 5 4 3 318.55 330.77 8.05 o 6 4 3 271.02 263.21 6.94 o -6 5 3 85.72 83.28 2.96 o -5 5 3 39.70 38.90 2.02 o -4 5 3 475.93 482.66 9.09 o -3 5 3 613.45 618.51 9.57 o -2 5 3 59.93 57.22 1.89 o -1 5 3 1334.49 1299.18 12.35 o 0 5 3 578.20 579.21 8.90 o 1 5 3 286.22 287.15 6.00 o 2 5 3 1159.23 1138.75 12.04 o 3 5 3 944.49 963.12 11.97 o 4 5 3 34.53 35.05 1.92 o 5 5 3 575.08 606.95 11.29 o 6 5 3 185.16 205.90 6.34 o -5 6 3 73.17 68.78 2.69 o -4 6 3 368.99 389.13 8.44 o -3 6 3 264.93 254.75 6.83 o -2 6 3 614.03 622.66 9.59 o -1 6 3 61.43 60.15 1.94 o 0 6 3 226.66 231.99 6.06 o 1 6 3 1147.17 1128.90 12.48 o 2 6 3 845.20 846.29 11.64 o 3 6 3 1053.72 1055.58 13.49 o 4 6 3 558.97 572.05 10.60 o 5 6 3 55.40 46.30 2.51 o -4 7 3 181.92 180.91 5.55 o -3 7 3 455.27 441.25 9.31 o -2 7 3 40.68 46.19 2.10 o -1 7 3 93.14 91.99 2.83 o 0 7 3 738.44 719.17 12.30 o 1 7 3 25.68 28.50 1.73 o 2 7 3 164.89 159.75 4.84 o 3 7 3 164.69 168.61 5.16 o 4 7 3 26.01 25.96 1.95 o -2 8 3 19.70 17.74 1.86 o -1 8 3 240.18 242.01 7.11 o 0 8 3 65.73 60.55 1.78 o 1 8 3 720.05 710.28 12.22 o 2 8 3 11.51 13.99 1.60 o -7 0 4 65.85 63.15 2.81 o -6 0 4 1178.15 1154.59 15.13 o -5 0 4 167.25 172.17 4.84 o -4 0 4 244.38 236.22 5.90 o -3 0 4 948.23 961.19 10.15 o -2 0 4 74.00 84.44 2.44 o -1 0 4 1189.82 1236.05 8.96 o 0 0 4 2973.26 2994.20 28.62 o 1 0 4 267.87 264.64 4.57 o 2 0 4 1641.59 1559.83 12.46 o 3 0 4 927.06 909.50 10.31 o 4 0 4 412.16 398.01 7.67 o 5 0 4 1856.41 1827.60 17.88 o 6 0 4 294.54 292.37 7.82 o 7 0 4 5.53 7.70 1.39 o -7 1 4 217.70 216.50 6.51 o -6 1 4 37.29 41.99 2.10 o -5 1 4 1390.66 1370.79 14.88 o -4 1 4 2761.12 2702.50 18.82 o -3 1 4 88.24 98.81 2.93 o -2 1 4 5139.96 5464.44 21.93 o -1 1 4 1164.64 1170.00 8.71 o 0 1 4 316.32 348.58 5.53 o 1 1 4 2188.48 2126.69 13.99 o 2 1 4 3889.15 3677.60 19.59 o 3 1 4 151.38 155.28 4.41 o 4 1 4 605.88 575.02 9.23 o 5 1 4 95.15 91.30 2.82 o 6 1 4 99.22 96.28 3.03 o 7 1 4 10.86 13.99 1.76 o -7 2 4 192.21 187.54 5.65 o -6 2 4 122.82 126.75 3.82 o -5 2 4 316.18 308.22 7.25 o -4 2 4 287.37 296.47 6.35 o -3 2 4 1433.93 1458.89 12.55 o -2 2 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