#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015232.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_2015232_Fobs loop_ _publ_author_name 'Fleck, Michel' 'Schwendtner, Karolina' 'Hensler, Ana' _publ_section_title ; Two new non-centrosymmetric lithium salts of glycine: bis(glycine) lithium chromate monohydrate and bis(glycine) lithium molybdate ; _journal_coeditor_code EM1005 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m122 _journal_page_last m125 _journal_volume 62 _journal_year 2006 _chemical_formula_moiety '(C2 H5 N O2)2, Li2, (Mo O4)' _chemical_formula_sum 'C4 H10 Li2 Mo N2 O8' _chemical_formula_weight 323.96 _chemical_name_common 'Bis(glycine) lithium molybdate' _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_data_source_file em1005IIsup3.hkl _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'P 21' 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 -10 0 551.56 564.26 39.03 o 1 -9 0 207.83 210.32 9.20 o 2 -9 0 18.26 16.43 2.74 o 0 -8 0 1464.09 1472.07 44.76 o 1 -8 0 70.47 63.41 2.54 o 2 -8 0 679.80 676.72 16.29 o 3 -8 0 164.70 169.55 6.85 o 4 -8 0 517.98 502.99 20.79 o 1 -7 0 1081.31 1133.97 16.34 o 2 -7 0 16.38 14.87 1.17 o 3 -7 0 702.50 733.01 13.35 o 4 -7 0 21.90 18.98 2.74 o 0 -6 0 3437.36 3501.27 71.32 o 1 -6 0 6.16 7.04 0.59 o 2 -6 0 879.07 913.02 14.56 o 3 -6 0 86.20 88.27 2.94 o 4 -6 0 660.32 654.29 14.92 o 5 -6 0 90.35 86.51 5.68 o 1 -5 0 2382.04 2375.88 27.51 o 2 -5 0 475.15 486.25 7.85 o 3 -5 0 963.46 973.34 15.35 o 4 -5 0 40.83 40.31 1.96 o 5 -5 0 490.27 472.62 18.24 o 0 -4 0 5005.45 4938.95 80.37 o 1 -4 0 101.16 109.27 1.96 o 2 -4 0 1956.55 1919.23 25.25 o 3 -4 0 251.12 251.83 4.70 o 4 -4 0 1640.95 1708.64 29.24 o 5 -4 0 68.81 68.30 4.31 o 6 -4 0 490.94 504.90 19.22 o 1 -3 0 1357.80 1237.83 15.51 o 2 -3 0 515.59 528.71 8.45 o 3 -3 0 5106.34 5267.44 66.48 o 4 -3 0 226.65 225.69 4.90 o 5 -3 0 568.69 568.70 12.56 o 6 -3 0 182.34 170.54 7.05 o 0 -2 0 4581.98 4120.49 77.83 o 1 -2 0 33.43 34.25 0.98 o 2 -2 0 5043.16 5027.13 63.04 o 3 -2 0 1054.30 1065.68 15.00 o 4 -2 0 2509.01 2500.51 34.41 o 5 -2 0 301.35 299.24 7.05 o 6 -2 0 330.03 333.70 11.36 o 1 -1 0 3215.88 3305.43 41.48 o 2 -1 0 63.30 67.74 1.57 o 3 -1 0 1356.45 1332.35 18.22 o 4 -1 0 74.57 73.79 1.96 o 5 -1 0 1022.93 1045.31 17.32 o 6 -1 0 320.78 319.97 10.38 o 2 0 0 3814.89 3563.08 45.04 o 3 0 0 427.37 456.65 7.07 o 4 0 0 1031.19 1051.12 15.37 o 5 0 0 317.31 307.32 6.27 o 6 0 0 962.86 984.62 25.95 o 1 1 0 3158.94 3308.59 40.80 o 2 1 0 70.38 75.19 1.57 o 3 1 0 1352.45 1332.50 16.83 o 4 1 0 83.68 81.43 2.15 o 5 1 0 1045.81 1060.02 18.30 o 6 1 0 311.89 311.54 9.99 o 0 2 0 4543.12 4323.56 81.82 o 1 2 0 34.42 34.65 0.98 o 2 2 0 5026.64 5076.49 62.61 o 3 2 0 1062.18 1064.96 14.80 o 4 2 0 2501.95 2506.96 32.82 o 5 2 0 298.78 301.98 7.45 o 6 2 0 325.48 327.81 11.17 o 1 3 0 1311.98 1192.03 17.09 o 2 3 0 509.80 527.11 7.67 o 3 3 0 5119.88 5359.65 64.25 o 4 3 0 220.67 209.03 4.51 o 5 3 0 558.49 575.53 15.50 o 6 3 0 192.67 176.82 10.97 o 0 4 0 5066.26 5210.38 97.90 o 1 4 0 99.96 109.66 2.74 o 2 4 0 1979.71 1971.89 27.64 o 3 4 0 248.28 257.31 4.70 o 4 4 0 1637.37 1762.53 41.68 o 5 4 0 67.91 61.65 3.13 o 6 4 0 481.86 499.00 25.10 o 1 5 0 2348.72 2340.58 37.87 o 2 5 0 473.40 483.69 8.44 o 3 5 0 919.75 953.39 16.92 o 4 5 0 38.74 41.29 2.15 o 5 5 0 492.24 471.45 21.96 o 0 6 0 3481.96 3503.92 72.54 o 1 6 0 5.90 6.06 1.96 o 2 6 0 880.60 893.55 23.02 o 3 6 0 87.82 92.58 4.31 o 4 6 0 664.15 613.67 23.75 o 5 6 0 90.90 97.47 9.59 o 1 7 0 1055.55 1074.54 29.14 o 2 7 0 18.71 18.39 3.52 o 3 7 0 699.60 701.98 20.62 o 4 7 0 21.11 10.37 6.26 o 1 8 0 70.14 61.45 6.65 o 2 8 0 686.26 653.57 35.54 o 3 8 0 164.83 177.97 12.53 o 4 8 0 531.20 477.92 35.69 o 2 9 0 18.00 18.78 4.89 o 0 -10 1 43.51 35.61 5.09 o -2 -9 1 490.63 497.67 19.22 o -1 -9 1 40.47 35.61 3.33 o 0 -9 1 597.11 611.98 18.44 o 1 -9 1 111.61 103.15 5.68 o 2 -9 1 535.37 548.77 20.01 o -4 -8 1 150.74 139.19 8.42 o -3 -8 1 957.39 945.99 27.32 o -2 -8 1 118.06 114.91 4.31 o -1 -8 1 503.25 517.87 10.20 o 0 -8 1 69.38 73.00 3.33 o 1 -8 1 526.73 547.36 14.32 o 2 -8 1 2.72 1.96 0.98 o 3 -8 1 926.86 943.87 23.97 o 4 -8 1 19.40 12.13 5.87 o -4 -7 1 351.40 354.11 15.29 o -3 -7 1 120.96 121.56 4.11 o -2 -7 1 681.12 716.05 13.94 o -1 -7 1 137.86 130.99 3.33 o 0 -7 1 567.39 578.33 8.83 o 1 -7 1 13.90 12.72 0.98 o 2 -7 1 730.01 754.54 13.55 o 3 -7 1 46.49 43.25 2.15 o 4 -7 1 753.60 731.20 21.40 o -5 -6 1 373.99 386.86 14.70 o -4 -6 1 65.82 62.23 3.13 o -3 -6 1 809.32 817.45 14.74 o -2 -6 1 496.81 483.96 7.85 o -1 -6 1 2178.56 2239.29 27.99 o 0 -6 1 279.96 290.30 5.10 o 1 -6 1 1028.16 1071.50 13.59 o 2 -6 1 185.83 185.48 4.11 o 3 -6 1 1407.61 1454.45 24.65 o 4 -6 1 18.88 12.91 1.76 o 5 -6 1 632.95 649.08 23.35 o -5 -5 1 226.66 206.62 9.60 o -4 -5 1 419.55 419.24 8.63 o -3 -5 1 391.70 384.40 6.67 o -2 -5 1 856.39 879.50 13.19 o -1 -5 1 374.64 363.00 5.49 o 0 -5 1 3553.25 3597.53 45.50 o 1 -5 1 217.84 216.35 3.53 o 2 -5 1 1457.78 1501.95 20.56 o 3 -5 1 16.32 14.48 1.17 o 4 -5 1 882.45 905.11 15.73 o 5 -5 1 10.77 8.41 2.93 o -6 -4 1 298.44 294.05 12.34 o -5 -4 1 636.65 627.91 14.52 o -4 -4 1 499.35 491.53 8.63 o -3 -4 1 1356.61 1355.05 18.96 o -2 -4 1 420.58 400.88 6.28 o -1 -4 1 1742.57 1688.13 20.69 o 0 -4 1 47.93 50.69 1.37 o 1 -4 1 4355.23 4432.96 51.73 o 2 -4 1 66.99 71.64 1.96 o 3 -4 1 1738.56 1741.59 26.73 o 4 -4 1 1.65 2.54 1.17 o 5 -4 1 234.89 223.49 8.81 o 6 -4 1 223.45 215.42 9.60 o -6 -3 1 275.97 260.93 11.17 o -5 -3 1 921.97 911.71 17.70 o -4 -3 1 648.54 646.30 11.59 o -3 -3 1 483.16 485.62 8.05 o -2 -3 1 1686.98 1636.06 21.47 o -1 -3 1 44.39 54.22 1.37 o 0 -3 1 3750.19 3768.99 56.24 o 1 -3 1 3242.90 3376.37 40.22 o 2 -3 1 3489.06 3515.27 47.70 o 3 -3 1 23.02 24.26 1.37 o 4 -3 1 1239.40 1255.16 20.51 o 5 -3 1 313.25 315.11 8.03 o 6 -3 1 757.60 754.13 22.58 o -6 -2 1 442.77 426.62 14.12 o -5 -2 1 589.51 596.70 11.58 o -4 -2 1 574.12 590.16 9.43 o -3 -2 1 4613.93 4603.48 57.71 o -2 -2 1 116.18 117.14 2.35 o -1 -2 1 10513.31 10811.75 140.16 o 0 -2 1 2725.18 2893.50 39.72 o 1 -2 1 3135.60 3041.16 38.56 o 2 -2 1 76.34 82.24 1.96 o 3 -2 1 3814.79 3844.89 52.87 o 4 -2 1 20.04 18.78 1.37 o 5 -2 1 696.42 698.38 12.96 o 6 -2 1 57.17 49.12 3.52 o -6 -1 1 594.77 614.14 17.86 o -5 -1 1 308.76 308.08 6.66 o -4 -1 1 656.86 656.62 9.63 o -3 -1 1 382.31 385.75 5.50 o -2 -1 1 1850.06 1725.31 21.03 o -1 -1 1 2579.17 2649.64 39.84 o 1 -1 1 370.79 369.67 5.52 o 2 -1 1 3703.83 3652.92 46.24 o 3 -1 1 47.20 47.75 1.57 o 4 -1 1 2612.25 2656.00 36.24 o 5 -1 1 98.17 97.28 3.13 o 6 -1 1 1041.21 1056.33 28.51 o -6 0 1 672.98 666.21 19.63 o -5 0 1 766.63 762.04 12.38 o -4 0 1 362.52 369.52 5.88 o -3 0 1 2856.59 2825.86 34.13 o -2 0 1 9278.76 9920.17 111.97 o -1 0 1 5324.09 4824.37 88.65 o 1 0 1 4958.52 4919.35 60.46 o 2 0 1 2014.86 2148.72 28.11 o 3 0 1 3937.69 3905.98 49.62 o 4 0 1 395.59 384.70 6.67 o 5 0 1 877.42 915.46 17.11 o 6 0 1 101.33 99.63 5.09 o -6 1 1 579.03 596.43 20.60 o -5 1 1 289.34 297.86 5.88 o -4 1 1 654.80 654.25 9.04 o -3 1 1 380.52 375.14 5.30 o -2 1 1 1857.68 1710.66 20.83 o -1 1 1 2612.46 2678.23 39.87 o 1 1 1 381.08 375.67 5.52 o 2 1 1 3740.95 3721.43 47.29 o 3 1 1 46.36 46.58 1.37 o 4 1 1 2589.83 2611.40 35.64 o 5 1 1 104.78 100.22 3.33 o 6 1 1 1063.21 1071.98 29.70 o -6 2 1 442.63 442.11 19.41 o -5 2 1 598.23 615.57 12.76 o -4 2 1 572.09 589.95 8.84 o -3 2 1 4670.66 4720.00 55.50 o -2 2 1 100.94 103.22 2.15 o -1 2 1 10581.04 10780.70 170.19 o 0 2 1 2708.31 2822.47 42.18 o 1 2 1 3113.29 3047.36 38.55 o 2 2 1 76.14 79.69 1.57 o 3 2 1 3763.97 3806.03 48.42 o 4 2 1 19.90 21.52 1.37 o 5 2 1 664.16 696.09 13.94 o 6 2 1 55.40 46.77 3.33 o -6 3 1 280.96 293.65 15.08 o -5 3 1 927.53 950.86 20.84 o -4 3 1 617.88 621.82 11.39 o -3 3 1 478.06 487.17 8.05 o -2 3 1 1618.67 1572.40 22.45 o -1 3 1 38.00 49.13 1.57 o 0 3 1 3713.19 3704.50 50.68 o 1 3 1 3248.46 3392.02 42.26 o 2 3 1 3506.70 3545.54 42.25 o 3 3 1 23.86 22.11 1.17 o 4 3 1 1273.29 1306.31 22.28 o 5 3 1 312.94 311.97 8.03 o 6 3 1 745.87 761.55 27.29 o -6 4 1 303.97 287.79 16.26 o -5 4 1 645.72 642.46 19.83 o -4 4 1 505.24 506.85 9.81 o -3 4 1 1371.70 1379.88 20.15 o -2 4 1 421.82 414.04 6.67 o -1 4 1 1744.56 1696.31 26.26 o 0 4 1 43.90 49.32 1.76 o 1 4 1 4330.04 4491.62 65.97 o 2 4 1 66.25 71.84 1.96 o 3 4 1 1741.28 1742.81 23.36 o 4 4 1 1.25 1.76 1.17 o 5 4 1 237.34 226.04 7.83 o 6 4 1 221.69 210.13 12.92 o -5 5 1 216.20 198.58 11.36 o -4 5 1 418.85 421.20 10.39 o -3 5 1 385.75 389.48 6.86 o -2 5 1 840.56 881.57 16.34 o -1 5 1 369.39 366.72 7.46 o 0 5 1 3536.98 3554.59 54.56 o 1 5 1 211.31 208.11 5.49 o 2 5 1 1444.84 1508.73 23.52 o 3 5 1 16.75 14.67 1.37 o 4 5 1 880.42 909.62 20.45 o 5 5 1 13.02 16.24 5.67 o -5 6 1 374.42 334.73 18.03 o -4 6 1 62.19 53.82 3.33 o -3 6 1 805.14 825.09 21.23 o -2 6 1 505.80 479.67 10.21 o -1 6 1 2186.59 2246.56 37.53 o 0 6 1 284.49 286.59 7.45 o 1 6 1 1050.20 1063.38 22.86 o 2 6 1 185.07 192.14 5.48 o 3 6 1 1408.71 1434.35 29.58 o 4 6 1 17.38 13.30 3.52 o 5 6 1 622.71 598.04 41.79 o -4 7 1 341.86 322.55 21.75 o -3 7 1 113.24 113.73 6.07 o -2 7 1 681.98 676.57 31.62 o -1 7 1 130.01 112.58 4.89 o 0 7 1 563.35 576.16 15.70 o 1 7 1 13.73 14.09 2.93 o 2 7 1 706.73 708.67 29.66 o 3 7 1 47.14 42.27 3.72 o 4 7 1 745.60 725.87 29.84 o -4 8 1 150.05 141.15 14.29 o 0 8 1 72.99 73.39 7.05 o 1 8 1 521.26 511.44 26.68 o 2 8 1 2.86 3.72 4.89 o 3 8 1 931.45 909.69 36.95 o 4 8 1 21.17 23.48 6.46 o 0 9 1 586.94 598.41 37.87 o 1 9 1 112.09 114.70 10.18 o 2 9 1 541.56 567.03 31.97 o -2 -9 2 179.04 176.61 9.01 o -1 -9 2 335.05 331.55 13.13 o 0 -9 2 80.18 75.93 4.89 o 1 -9 2 594.26 593.30 21.78 o 2 -9 2 8.82 5.48 2.35 o -4 -8 2 341.95 345.63 16.26 o -3 -8 2 143.61 142.32 8.03 o -2 -8 2 299.74 299.39 8.62 o -1 -8 2 39.01 32.09 1.76 o 0 -8 2 385.05 392.67 7.84 o 1 -8 2 185.61 176.05 5.29 o 2 -8 2 687.68 697.14 13.55 o 3 -8 2 32.27 27.78 2.54 o -4 -7 2 263.25 248.97 11.95 o -3 -7 2 721.59 716.19 16.50 o -2 -7 2 468.45 479.59 9.81 o -1 -7 2 525.70 543.01 11.58 o 0 -7 2 97.04 94.74 2.54 o 1 -7 2 1584.30 1606.39 25.67 o 2 -7 2 160.96 161.54 4.11 o 3 -7 2 1022.11 1029.60 20.06 o 4 -7 2 5.91 6.06 2.15 o -5 -6 2 220.29 216.40 10.77 o -4 -6 2 383.96 380.87 13.53 o -3 -6 2 767.68 769.87 13.75 o -2 -6 2 294.04 302.22 5.88 o -1 -6 2 119.48 129.22 3.13 o 0 -6 2 2290.38 2308.12 33.58 o 1 -6 2 177.22 176.28 3.72 o 2 -6 2 473.48 491.12 8.63 o 3 -6 2 47.54 42.27 2.15 o 4 -6 2 335.10 321.58 9.01 o 5 -6 2 29.00 24.07 3.72 o -5 -5 2 130.80 132.92 9.40 o -4 -5 2 67.44 66.74 4.11 o -3 -5 2 587.81 606.16 9.43 o -2 -5 2 1278.24 1269.99 18.36 o -1 -5 2 1149.34 1139.38 17.37 o 0 -5 2 478.75 469.18 7.86 o 1 -5 2 1024.99 1012.19 13.21 o 2 -5 2 64.59 66.15 1.96 o 3 -5 2 922.06 946.59 17.51 o 4 -5 2 56.45 52.84 2.74 o 5 -5 2 1011.14 1037.27 33.03 o -6 -4 2 199.59 195.03 12.34 o -5 -4 2 474.19 475.97 15.30 o -4 -4 2 737.66 741.77 15.52 o -3 -4 2 487.22 469.74 7.26 o -2 -4 2 3022.27 3071.70 36.88 o -1 -4 2 1394.25 1442.83 21.60 o 0 -4 2 2487.22 2433.55 37.68 o 1 -4 2 328.65 340.26 4.91 o 2 -4 2 1461.98 1467.46 21.77 o 3 -4 2 45.19 46.18 1.96 o 4 -4 2 1359.69 1396.90 25.44 o 5 -4 2 45.78 41.68 3.13 o 6 -4 2 388.17 384.12 16.27 o -6 -3 2 500.36 506.53 22.94 o -5 -3 2 58.58 62.03 3.91 o -4 -3 2 266.55 265.53 6.47 o -3 -3 2 2367.60 2335.97 37.25 o -2 -3 2 514.33 494.43 7.08 o -1 -3 2 550.44 487.69 8.07 o 0 -3 2 1574.38 1582.12 25.14 o 1 -3 2 1973.34 1879.67 24.40 o 2 -3 2 539.97 545.60 8.85 o 3 -3 2 3927.74 3988.32 51.95 o 4 -3 2 57.39 58.91 2.15 o 5 -3 2 979.72 981.90 19.86 o 6 -3 2 11.74 9.39 3.13 o -6 -2 2 216.71 219.34 9.99 o -5 -2 2 1129.42 1135.77 23.82 o -4 -2 2 956.18 980.70 14.57 o -3 -2 2 1222.47 1237.00 16.80 o -2 -2 2 473.57 442.28 7.87 o -1 -2 2 341.39 361.80 5.90 o 0 -2 2 3201.26 3081.88 52.19 o 1 -2 2 2732.40 2944.99 37.60 o 2 -2 2 1828.44 1745.96 24.93 o 3 -2 2 99.75 99.07 2.35 o 4 -2 2 846.60 873.62 14.75 o 5 -2 2 67.74 63.21 3.13 o 6 -2 2 618.41 638.48 19.03 o -6 -1 2 446.61 447.62 16.47 o -5 -1 2 301.38 310.42 6.47 o -4 -1 2 499.29 507.47 7.46 o -3 -1 2 1406.63 1380.22 17.43 o -2 -1 2 4481.35 4591.11 56.73 o -1 -1 2 3485.13 3265.75 54.81 o 0 -1 2 436.03 408.67 7.91 o 1 -1 2 10357.13 9918.37 111.17 o 2 -1 2 262.00 270.22 4.51 o 3 -1 2 2447.56 2469.06 32.56 o 4 -1 2 78.16 72.81 2.35 o 5 -1 2 1228.95 1248.49 23.44 o 6 -1 2 43.52 39.53 3.33 o -6 0 2 853.62 900.79 29.08 o -5 0 2 220.82 213.51 5.09 o -4 0 2 1058.62 1071.97 15.37 o -3 0 2 1547.56 1548.79 18.05 o -2 0 2 608.43 526.09 7.49 o -1 0 2 1851.67 1932.26 24.41 o 1 0 2 534.86 525.43 8.90 o 2 0 2 503.52 429.34 6.69 o 3 0 2 705.24 697.03 10.24 o 4 0 2 1117.09 1114.57 16.76 o 5 0 2 76.92 73.59 2.94 o 6 0 2 977.62 1014.11 28.50 o -6 1 2 455.94 476.26 15.69 o -5 1 2 275.00 280.98 6.27 o -4 1 2 492.84 509.60 7.46 o -3 1 2 1358.82 1342.03 18.02 o -2 1 2 4445.64 4482.03 51.14 o -1 1 2 3510.08 3400.57 45.87 o 0 1 2 444.08 417.46 6.33 o 1 1 2 10396.45 10355.11 116.28 o 2 1 2 259.20 269.04 4.32 o 3 1 2 2462.56 2490.34 32.16 o 4 1 2 79.43 76.14 2.35 o 5 1 2 1198.12 1241.19 23.44 o 6 1 2 43.16 38.55 3.33 o -6 2 2 224.04 232.27 12.14 o -5 2 2 1144.35 1144.33 20.87 o -4 2 2 966.05 981.55 15.16 o -3 2 2 1213.36 1232.56 15.22 o -2 2 2 483.67 449.41 7.28 o -1 2 2 310.78 337.07 5.31 o 0 2 2 3227.85 3030.34 40.86 o 1 2 2 2731.06 2999.82 38.21 o 2 2 2 1861.25 1818.77 22.34 o 3 2 2 97.57 98.87 2.15 o 4 2 2 846.80 865.16 15.54 o 5 2 2 67.37 63.60 3.33 o 6 2 2 620.30 629.27 18.84 o -6 3 2 484.17 506.29 23.14 o -5 3 2 58.86 70.65 8.02 o -4 3 2 267.84 273.37 7.25 o -3 3 2 2376.07 2376.95 38.05 o -2 3 2 521.21 511.96 8.06 o -1 3 2 529.48 471.23 9.05 o 0 3 2 1559.95 1607.37 24.93 o 1 3 2 2004.07 1902.31 26.81 o 2 3 2 541.58 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