#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231341.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_2231341_Fobs loop_ _publ_author_name 'Gaye, Papa Aly' 'Sarr, Aminata Diass\'e' 'Gaye, Mohamed' 'Sanselme, Morgane' 'Agasse, Peulon Val\'erie' _publ_section_title ; N,N'-Dimethylethylenediammonium dioxalatocuprate(II) ; _journal_coeditor_code WM2502 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1046 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.443 _cell_angle_beta 100.715 _cell_angle_gamma 107.188 _cell_length_a 5.7734 _cell_length_b 8.4127 _cell_length_c 12.5623 _exptl_crystal_F_000 338.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file wm2502Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pagb in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.81 _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 0 522.93 646.90 7.40 o 2 0 0 3240.08 3477.93 38.23 o 3 0 0 1514.36 1615.93 18.43 o 4 0 0 7.58 8.12 1.12 o 5 0 0 342.28 340.93 6.73 o 6 0 0 165.31 157.79 4.38 o -6 1 0 208.62 205.53 6.05 o -5 1 0 43.32 46.82 2.03 o -4 1 0 39.96 35.30 1.61 o -3 1 0 467.34 452.23 5.74 o -2 1 0 9534.64 9786.81 106.78 o -1 1 0 209.05 229.02 2.81 o 0 1 0 8282.44 6920.45 135.18 o 1 1 0 9165.85 8155.32 356.63 o 2 1 0 50.68 53.83 1.16 o 3 1 0 345.65 346.18 8.19 o 4 1 0 11.75 11.73 1.06 o 5 1 0 35.78 35.20 1.86 o 6 1 0 397.99 401.00 11.84 o -7 2 0 24.31 32.71 2.27 o -6 2 0 0.17 0.16 0.61 o -5 2 0 103.32 98.02 3.25 o -4 2 0 27.01 24.81 1.45 o -3 2 0 607.39 630.78 7.71 o -2 2 0 1178.79 1250.53 14.17 o -1 2 0 3884.60 3969.85 52.96 o 0 2 0 897.02 897.56 12.83 o 1 2 0 1746.89 2180.95 24.14 o 2 2 0 18.30 20.13 0.72 o 3 2 0 10.73 13.25 2.02 o 4 2 0 182.18 186.68 4.24 o 5 2 0 0.07 0.16 0.63 o 6 2 0 94.26 102.25 5.22 o -7 3 0 97.77 118.23 3.97 o -6 3 0 2.22 2.31 0.78 o -5 3 0 33.74 33.31 1.71 o -4 3 0 248.00 230.55 3.58 o -3 3 0 217.53 207.51 3.10 o -2 3 0 2044.89 2170.42 24.18 o -1 3 0 150.34 128.20 1.87 o 0 3 0 152.38 155.82 2.22 o 1 3 0 220.00 261.68 3.49 o 2 3 0 3.32 4.48 0.45 o 3 3 0 23.06 24.20 0.98 o 4 3 0 447.60 438.97 7.98 o 5 3 0 100.20 104.29 4.96 o -7 4 0 3.86 7.79 1.95 o -6 4 0 102.03 108.85 3.50 o -5 4 0 3.83 2.36 0.66 o -4 4 0 784.02 781.70 9.71 o -3 4 0 1143.19 1133.29 13.29 o -2 4 0 81.95 78.38 1.45 o -1 4 0 473.62 442.18 5.48 o 0 4 0 258.46 259.27 3.51 o 1 4 0 139.46 128.11 2.12 o 2 4 0 1206.76 1221.88 14.33 o 3 4 0 285.51 280.53 6.38 o 4 4 0 626.13 630.78 15.64 o 5 4 0 241.72 237.58 8.34 o -5 5 0 78.25 83.75 4.23 o -4 5 0 278.65 266.27 6.36 o -3 5 0 2334.22 2454.43 27.67 o -2 5 0 0.85 0.75 0.22 o -1 5 0 452.86 436.82 5.56 o 0 5 0 481.75 458.44 5.86 o 1 5 0 3.75 2.98 0.42 o 2 5 0 1200.03 1241.75 14.73 o 3 5 0 819.72 846.92 13.25 o 4 5 0 44.55 42.77 3.06 o -6 6 0 128.77 115.90 5.54 o -5 6 0 407.55 379.70 11.00 o -4 6 0 5.51 5.58 0.89 o -3 6 0 1644.27 1643.13 23.60 o -2 6 0 270.49 274.06 5.15 o -1 6 0 166.89 160.16 3.41 o 0 6 0 1231.40 1253.56 14.68 o 1 6 0 47.94 49.78 1.41 o 2 6 0 112.88 112.30 3.35 o 3 6 0 271.17 307.44 9.01 o 4 6 0 3.08 7.00 1.66 o -6 7 0 40.03 46.82 3.59 o -5 7 0 433.62 436.56 12.51 o -4 7 0 350.19 338.99 6.62 o -3 7 0 321.42 320.61 6.18 o -2 7 0 914.64 888.74 13.69 o -1 7 0 2.86 2.68 0.76 o 0 7 0 605.85 587.64 9.47 o 1 7 0 454.45 462.52 7.92 o 2 7 0 12.33 11.96 1.69 o 3 7 0 62.15 60.97 3.79 o -6 8 0 12.43 14.32 2.48 o -5 8 0 193.74 196.65 4.89 o -4 8 0 442.43 434.25 8.14 o -3 8 0 11.33 12.60 1.27 o -2 8 0 446.29 437.92 9.10 o -1 8 0 386.06 358.60 6.71 o 0 8 0 121.89 112.31 3.09 o 1 8 0 329.46 321.79 8.87 o 2 8 0 18.84 25.82 2.51 o -5 9 0 16.47 17.68 1.72 o -4 9 0 154.50 155.78 4.27 o -3 9 0 42.95 41.99 3.03 o -2 9 0 169.43 164.63 4.19 o -1 9 0 260.57 252.87 5.47 o 0 9 0 5.33 4.46 1.28 o 1 9 0 118.42 119.23 4.99 o -4 10 0 56.65 61.89 2.70 o -3 10 0 55.85 58.02 2.71 o -2 10 0 12.50 13.62 1.49 o -1 10 0 83.39 80.98 4.05 o 0 10 0 51.04 44.60 3.12 o 0 -10 1 12.00 14.59 2.13 o 1 -10 1 103.81 102.22 4.55 o 2 -10 1 245.54 254.64 8.02 o 3 -10 1 42.08 43.61 2.27 o -1 -9 1 51.22 54.96 3.33 o 0 -9 1 70.56 66.16 3.47 o 1 -9 1 123.92 105.86 4.46 o 2 -9 1 88.60 83.13 4.13 o 3 -9 1 10.42 11.80 1.34 o 4 -9 1 21.53 26.55 1.91 o 5 -9 1 1.13 1.20 1.23 o -2 -8 1 2.21 6.77 1.55 o -1 -8 1 351.39 352.19 9.63 o 0 -8 1 129.85 130.66 4.78 o 1 -8 1 4.82 5.65 1.31 o 2 -8 1 381.61 374.41 6.99 o 3 -8 1 51.35 50.13 2.11 o 4 -8 1 33.97 34.59 1.91 o 5 -8 1 26.75 27.39 2.98 o -3 -7 1 288.46 299.42 6.48 o -2 -7 1 81.92 80.99 2.69 o -1 -7 1 208.70 203.44 6.16 o 0 -7 1 605.38 582.36 9.39 o 1 -7 1 52.88 54.04 2.10 o 2 -7 1 692.91 692.58 11.03 o 3 -7 1 528.42 530.99 9.03 o 4 -7 1 3.46 3.26 0.82 o 5 -7 1 239.41 256.86 8.69 o 6 -7 1 156.84 157.12 6.86 o -4 -6 1 10.98 12.31 2.22 o -3 -6 1 228.46 237.49 6.62 o -2 -6 1 650.55 646.29 14.12 o -1 -6 1 31.16 29.85 1.07 o 0 -6 1 998.99 1001.14 12.32 o 1 -6 1 568.56 537.95 6.88 o 2 -6 1 382.35 347.36 20.26 o 3 -6 1 885.70 895.80 17.37 o 4 -6 1 262.68 268.35 5.36 o 5 -6 1 104.50 115.43 5.28 o 6 -6 1 245.55 255.34 8.90 o -5 -5 1 121.00 130.51 6.01 o -4 -5 1 139.87 147.20 5.89 o -3 -5 1 21.85 24.58 1.52 o -2 -5 1 958.37 968.71 20.19 o -1 -5 1 202.99 196.98 3.09 o 0 -5 1 536.76 546.48 6.82 o 1 -5 1 3741.29 3714.28 41.05 o 2 -5 1 20.58 25.39 0.85 o 3 -5 1 513.50 507.39 6.62 o 4 -5 1 342.49 341.24 5.35 o 5 -5 1 3.48 4.87 1.31 o 6 -5 1 124.10 133.11 6.10 o -5 -4 1 220.32 212.14 7.70 o -4 -4 1 430.50 444.72 11.90 o -3 -4 1 33.33 32.59 1.18 o -2 -4 1 338.75 332.90 4.60 o -1 -4 1 1687.50 1676.53 19.03 o 0 -4 1 7.12 5.05 0.45 o 1 -4 1 5063.28 4936.30 137.34 o 2 -4 1 1225.84 1222.21 14.07 o 3 -4 1 119.13 112.82 2.06 o 4 -4 1 356.91 336.05 4.82 o 5 -4 1 21.07 21.79 1.93 o 6 -4 1 32.69 35.37 2.03 o -5 -3 1 39.81 39.91 3.03 o -4 -3 1 300.64 297.06 8.66 o -3 -3 1 151.27 150.31 2.67 o -2 -3 1 115.34 105.17 1.90 o -1 -3 1 1203.12 1182.33 16.37 o 0 -3 1 1471.39 1488.16 16.66 o 1 -3 1 2622.91 2629.25 68.16 o 2 -3 1 1470.29 1496.45 16.92 o 3 -3 1 2.62 1.02 0.47 o 4 -3 1 169.57 152.78 3.52 o 5 -3 1 133.98 141.32 3.75 o 6 -3 1 5.08 5.70 1.06 o -6 -2 1 113.14 117.45 5.54 o -5 -2 1 0.50 0.38 0.85 o -4 -2 1 3.17 4.54 1.60 o -3 -2 1 107.18 130.75 3.64 o -2 -2 1 79.21 78.21 1.49 o -1 -2 1 1657.23 1610.06 17.95 o 0 -2 1 2247.58 2427.45 26.67 o 1 -2 1 21.91 22.49 0.57 o 2 -2 1 274.98 259.49 3.40 o 3 -2 1 36.57 28.85 1.49 o 4 -2 1 48.18 45.65 1.74 o 5 -2 1 309.60 297.57 6.13 o 6 -2 1 0.34 0.44 0.61 o -6 -1 1 27.34 29.06 2.86 o -5 -1 1 4.13 3.90 0.87 o -4 -1 1 0.91 1.07 0.37 o -3 -1 1 13.29 19.16 0.77 o -2 -1 1 247.27 256.90 4.15 o -1 -1 1 1020.34 1154.35 15.73 o 0 -1 1 1067.95 1173.98 13.04 o 1 -1 1 2461.73 2485.56 38.47 o 2 -1 1 11.67 7.56 0.86 o 3 -1 1 100.41 74.35 1.45 o 4 -1 1 9.87 10.76 0.99 o 5 -1 1 257.59 247.04 6.51 o 6 -1 1 131.78 129.26 3.90 o -6 0 1 0.96 2.26 0.85 o -5 0 1 231.44 235.02 5.15 o -4 0 1 8.10 8.00 0.66 o -3 0 1 2046.55 2270.80 25.50 o -2 0 1 9130.47 9034.93 232.13 o -1 0 1 56.05 47.85 0.81 o 0 0 1 5309.79 2215.42 43.99 o 1 0 1 427.39 463.31 8.15 o 2 0 1 46.92 47.63 0.93 o 3 0 1 507.35 483.45 6.08 o 4 0 1 716.27 696.12 11.28 o 5 0 1 371.35 342.87 6.82 o 6 0 1 126.07 121.68 3.81 o -7 1 1 87.18 96.94 5.11 o -6 1 1 14.17 12.45 1.39 o -5 1 1 601.71 620.16 10.53 o -4 1 1 2286.80 2428.38 27.48 o -3 1 1 801.86 855.32 10.13 o -2 1 1 37562.86 28561.14 591.87 o -1 1 1 673.25 848.03 11.05 o 0 1 1 637.52 707.08 7.94 o 1 1 1 3692.40 3691.63 48.71 o 2 1 1 0.40 0.85 0.61 o 3 1 1 913.18 920.06 10.97 o 4 1 1 1031.66 1006.81 15.57 o 5 1 1 10.04 11.05 1.27 o 6 1 1 420.12 397.62 9.64 o -7 2 1 7.56 11.54 1.45 o -6 2 1 97.49 98.07 3.26 o -5 2 1 305.06 302.90 6.10 o -4 2 1 3935.92 4150.35 46.11 o -3 2 1 480.79 497.33 7.84 o -2 2 1 4403.10 4613.91 50.98 o -1 2 1 7093.91 6669.51 90.45 o 0 2 1 1018.17 1050.11 11.78 o 1 2 1 65.00 44.06 0.92 o 2 2 1 297.57 296.57 4.01 o 3 2 1 58.40 53.22 2.90 o 4 2 1 1231.50 1237.07 18.83 o 5 2 1 58.37 58.45 2.49 o 6 2 1 31.08 26.31 2.95 o -7 3 1 42.55 57.64 2.70 o -6 3 1 14.97 24.57 1.76 o -5 3 1 21.76 25.25 1.46 o -4 3 1 942.66 953.19 13.81 o -3 3 1 1417.03 1501.64 17.21 o -2 3 1 500.26 526.28 7.73 o -1 3 1 2986.67 3544.98 47.59 o 0 3 1 30.23 42.42 1.17 o 1 3 1 42.06 34.69 0.90 o 2 3 1 395.80 373.75 4.99 o 3 3 1 12.51 11.98 0.76 o 4 3 1 115.83 119.55 3.38 o 5 3 1 383.72 390.79 11.46 o -7 4 1 2.12 4.84 1.66 o -6 4 1 144.00 156.10 6.45 o -5 4 1 119.91 121.40 5.28 o -4 4 1 577.60 593.29 7.68 o -3 4 1 8.40 6.77 0.83 o -2 4 1 141.28 148.17 2.37 o -1 4 1 102.27 83.12 1.40 o 0 4 1 280.64 352.06 4.55 o 1 4 1 4.32 3.38 0.39 o 2 4 1 1071.23 1133.70 13.44 o 3 4 1 277.67 285.25 5.61 o 4 4 1 45.61 46.82 2.12 o 5 4 1 114.90 125.53 5.75 o -7 5 1 9.84 11.35 2.19 o -6 5 1 106.92 108.78 5.13 o -5 5 1 425.83 395.16 11.00 o -4 5 1 6.89 7.21 0.88 o -3 5 1 347.93 350.12 6.16 o -2 5 1 108.88 95.71 2.41 o -1 5 1 36.90 30.25 1.46 o 0 5 1 3384.38 3495.60 38.74 o 1 5 1 566.30 563.87 7.16 o 2 5 1 1291.61 1297.40 27.09 o 3 5 1 400.17 413.14 9.28 o 4 5 1 9.29 13.68 2.13 o -6 6 1 60.75 58.75 3.85 o -5 6 1 674.84 671.65 11.15 o -4 6 1 0.40 0.66 0.55 o -3 6 1 24.40 26.04 1.43 o -2 6 1 1004.32 999.18 14.91 o -1 6 1 21.49 21.22 1.13 o 0 6 1 1467.40 1455.10 26.66 o 1 6 1 1799.34 1841.01 21.27 o 2 6 1 41.82 47.14 1.52 o 3 6 1 317.25 347.00 9.83 o 4 6 1 37.15 44.28 3.33 o -6 7 1 5.38 4.84 1.49 o -5 7 1 465.94 459.24 9.29 o -4 7 1 172.60 170.60 4.20 o -3 7 1 119.29 116.09 3.18 o -2 7 1 685.39 679.98 10.91 o -1 7 1 306.72 298.22 5.62 o 0 7 1 96.05 98.50 2.70 o 1 7 1 404.31 415.96 7.31 o 2 7 1 3.77 4.26 1.17 o -6 8 1 158.01 139.27 6.53 o -5 8 1 167.72 163.12 4.41 o -4 8 1 400.21 394.44 7.65 o -3 8 1 23.00 25.31 1.66 o -2 8 1 414.54 407.17 7.50 o -1 8 1 462.85 448.61 7.96 o 0 8 1 5.20 5.21 0.89 o 1 8 1 32.54 35.27 2.48 o 2 8 1 18.08 25.88 2.51 o -5 9 1 0.22 0.39 0.79 o -4 9 1 291.74 287.92 6.33 o -3 9 1 262.00 252.79 5.67 o -2 9 1 42.47 43.36 2.09 o -1 9 1 212.62 215.09 4.94 o 0 9 1 45.94 49.08 2.11 o 1 9 1 28.84 28.50 2.60 o -4 10 1 81.65 87.29 3.24 o -3 10 1 127.74 128.97 3.91 o -2 10 1 22.57 22.84 1.80 o -1 10 1 98.25 98.17 3.25 o 0 -10 2 5.14 4.70 1.49 o 1 -10 2 384.24 389.12 10.82 o 2 -10 2 764.46 762.58 17.79 o 3 -10 2 31.24 35.91 2.10 o -1 -9 2 129.12 132.88 5.40 o 0 -9 2 460.82 459.08 11.79 o 1 -9 2 114.53 111.17 4.64 o 2 -9 2 250.10 266.56 9.67 o 3 -9 2 15.02 18.30 1.59 o 4 -9 2 4.82 2.96 0.97 o 5 -9 2 12.56 18.44 2.68 o -2 -8 2 96.01 89.12 4.26 o -1 -8 2 185.59 184.48 6.24 o 0 -8 2 93.89 91.19 3.94 o 1 -8 2 33.52 36.29 1.70 o 2 -8 2 26.35 27.99 1.62 o 3 -8 2 22.53 21.76 1.55 o 4 -8 2 4.17 3.98 1.49 o 5 -8 2 35.25 33.02 3.24 o -3 -7 2 198.65 202.69 6.14 o -2 -7 2 83.76 79.82 2.68 o -1 -7 2 39.13 36.05 1.67 o 0 -7 2 818.12 829.85 17.88 o 1 -7 2 38.04 37.21 1.60 o 2 -7 2 18.34 20.13 2.38 o 3 -7 2 38.74 39.33 1.79 o 4 -7 2 9.87 11.05 1.18 o 5 -7 2 44.58 49.27 3.62 o 6 -7 2 164.16 163.86 7.03 o -4 -6 2 55.93 53.03 3.70 o -3 -6 2 42.77 43.31 2.03 o -2 -6 2 642.07 630.86 10.36 o -1 -6 2 90.81 88.58 5.62 o 0 -6 2 444.09 452.15 7.34 o 1 -6 2 1261.32 1313.31 15.36 o 2 -6 2 63.14 64.91 1.58 o 3 -6 2 816.28 848.23 13.00 o 4 -6 2 577.25 572.64 9.47 o 5 -6 2 20.83 22.64 2.65 o 6 -6 2 586.54 568.00 15.93 o -3 -5 2 35.60 36.00 2.33 o -2 -5 2 429.75 423.80 7.31 o -1 -5 2 1133.00 1046.60 37.77 o 0 -5 2 241.43 220.41 3.24 o 1 -5 2 961.22 967.92 11.44 o 2 -5 2 1055.28 1113.51 13.09 o 3 -5 2 185.50 185.25 3.04 o 4 -5 2 1382.65 1485.50 22.01 o 5 -5 2 181.22 185.85 4.50 o 6 -5 2 380.67 372.84 11.61 o -5 -4 2 8.21 9.92 1.95 o -4 -4 2 437.81 440.23 11.76 o -3 -4 2 264.27 257.15 5.06 o -2 -4 2 691.10 700.16 8.68 o -1 -4 2 2745.20 2764.92 30.80 o 0 -4 2 0.79 1.45 0.29 o 1 -4 2 273.63 242.88 3.39 o 2 -4 2 820.35 819.67 9.76 o 3 -4 2 35.71 35.83 1.08 o 4 -4 2 518.28 525.21 8.89 o 5 -4 2 280.26 276.15 5.91 o 6 -4 2 15.39 14.07 1.50 o -5 -3 2 54.25 52.10 3.35 o -4 -3 2 304.09 308.08 5.96 o -3 -3 2 1254.00 1255.75 14.81 o -2 -3 2 1.90 2.34 0.47 o -1 -3 2 4178.32 4293.44 47.11 o 0 -3 2 1759.98 1824.80 20.32 o 1 -3 2 139.28 131.21 2.01 o 2 -3 2 618.14 598.84 7.24 o 3 -3 2 222.28 222.40 3.27 o 4 -3 2 108.98 108.74 9.48 o 5 -3 2 392.11 382.33 7.41 o 6 -3 2 2.56 3.62 0.91 o -6 -2 2 65.38 71.30 4.17 o -5 -2 2 82.55 87.02 4.20 o -4 -2 2 12.61 13.47 0.88 o -3 -2 2 1715.74 1749.57 20.05 o -2 -2 2 1141.81 1166.80 13.41 o -1 -2 2 2010.74 2029.29 22.52 o 0 -2 2 706.85 762.98 8.76 o 1 -2 2 64.20 68.88 3.35 o 2 -2 2 324.67 296.87 3.83 o 3 -2 2 911.21 931.36 10.99 o 4 -2 2 11.79 11.10 1.02 o 5 -2 2 308.60 289.76 6.34 o 6 -2 2 263.02 259.82 6.09 o -6 -1 2 0.82 1.37 0.96 o -5 -1 2 5.26 7.61 1.55 o -4 -1 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