#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:49:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227578.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227578_Fobs loop_ _publ_author_name 'Shahani, Tara' 'Fun, Hoong-Kun' 'Ragavan, R. Venkat' 'Vijayakumar, V.' 'Sarveswari, S.' _publ_section_title ; 3-(2,5-Dimethylfuran-3-yl)-1H-pyrazol-5-ol--ethyl 3-(propan-2-ylidene)carbazate (1/1) ; _journal_coeditor_code HB5696 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3020 _journal_page_last o3021 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.293 _cell_angle_beta 100.354 _cell_angle_gamma 108.346 _cell_length_a 8.6988 _cell_length_b 9.4830 _cell_length_c 11.8370 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb5696Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mv27 in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.88 _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 0 192.47 194.14 2.16 o 2 0 0 287.98 255.38 2.94 o 3 0 0 2.05 4.22 0.28 o 4 0 0 1465.89 1478.28 15.31 o 5 0 0 143.04 151.00 2.03 o 6 0 0 273.86 276.88 3.83 o 7 0 0 0.07 0.11 0.38 o 8 0 0 12.14 10.90 1.28 o 9 0 0 66.53 66.14 3.95 o -10 1 0 5.87 9.36 1.68 o -9 1 0 195.06 210.31 11.48 o -8 1 0 0.04 0.69 0.50 o -7 1 0 1.03 1.22 0.40 o -6 1 0 2.52 2.04 0.35 o -5 1 0 131.25 146.22 1.99 o -4 1 0 37.81 33.84 0.70 o -3 1 0 209.01 217.52 3.53 o -2 1 0 95.06 99.20 3.20 o -1 1 0 84.56 96.14 2.79 o 1 1 0 52.68 38.45 0.92 o 2 1 0 417.01 433.00 4.65 o 3 1 0 709.07 683.73 7.01 o 4 1 0 115.32 110.34 1.62 o 5 1 0 106.40 106.01 1.68 o 6 1 0 245.18 274.47 3.56 o 7 1 0 28.01 29.91 1.66 o 8 1 0 332.65 328.19 7.43 o 9 1 0 75.47 76.34 2.95 o -10 2 0 4.60 5.84 1.04 o -9 2 0 141.03 138.23 4.10 o -8 2 0 0.00 -0.40 0.39 o -7 2 0 73.28 78.31 1.96 o -6 2 0 62.94 65.58 1.70 o -5 2 0 102.81 114.50 2.72 o -4 2 0 11.27 12.88 0.92 o -3 2 0 14.78 12.44 0.52 o -2 2 0 1461.85 1531.98 32.91 o -1 2 0 4646.88 4493.92 69.26 o 0 2 0 21.06 13.56 0.38 o 1 2 0 73.46 80.23 3.68 o 2 2 0 0.95 -0.07 0.14 o 3 2 0 390.16 410.52 4.32 o 4 2 0 946.63 954.20 9.82 o 5 2 0 99.62 102.82 1.86 o 6 2 0 136.38 132.06 2.51 o 7 2 0 213.30 209.98 4.50 o 8 2 0 0.76 0.08 0.62 o -10 3 0 0.28 -0.13 0.49 o -9 3 0 38.58 35.95 1.56 o -8 3 0 3.81 4.17 0.74 o -7 3 0 72.11 68.43 1.76 o -6 3 0 445.48 465.50 7.10 o -5 3 0 389.50 396.04 5.13 o -4 3 0 134.23 147.43 2.35 o -3 3 0 354.84 396.66 9.24 o -2 3 0 1158.90 1126.65 17.51 o -1 3 0 17.60 21.24 0.55 o 0 3 0 231.86 251.44 3.35 o 1 3 0 416.17 507.50 6.75 o 2 3 0 106.38 118.81 2.17 o 3 3 0 310.52 334.43 3.93 o 4 3 0 17.59 18.68 0.77 o 5 3 0 33.91 35.29 1.08 o 6 3 0 1.01 0.43 0.52 o 7 3 0 41.26 41.96 1.84 o 8 3 0 27.42 29.41 2.44 o -10 4 0 80.56 81.17 2.16 o -9 4 0 215.06 225.93 4.16 o -8 4 0 107.39 113.29 3.31 o -7 4 0 203.76 219.41 3.73 o -6 4 0 181.53 209.29 5.66 o -5 4 0 970.97 1013.02 15.99 o -4 4 0 65.64 70.28 1.18 o -3 4 0 92.48 115.23 2.47 o -2 4 0 206.35 203.81 6.46 o -1 4 0 25.76 23.15 0.65 o 0 4 0 12.57 17.02 0.64 o 1 4 0 67.11 67.45 1.08 o 2 4 0 120.82 109.00 1.49 o 3 4 0 143.56 153.44 2.59 o 4 4 0 1.49 2.36 0.43 o 5 4 0 36.56 36.14 1.26 o 6 4 0 7.73 10.16 0.85 o 7 4 0 0.08 -0.16 0.64 o -10 5 0 45.38 44.47 2.63 o -9 5 0 4.42 5.01 0.85 o -8 5 0 391.60 396.26 7.91 o -7 5 0 1.11 1.65 0.50 o -6 5 0 8.82 8.66 1.10 o -5 5 0 57.32 63.28 1.11 o -4 5 0 24.91 26.29 0.89 o -3 5 0 285.82 345.48 10.68 o -1 5 0 7.14 8.05 0.38 o 0 5 0 2.35 1.38 0.25 o 1 5 0 1161.11 1117.72 21.65 o 2 5 0 134.68 145.13 2.33 o 3 5 0 109.78 97.44 1.88 o 4 5 0 221.13 209.19 3.46 o 5 5 0 114.66 111.58 2.63 o 6 5 0 110.80 125.36 3.44 o -10 6 0 7.93 10.18 1.17 o -9 6 0 15.09 15.66 1.27 o -8 6 0 0.07 0.13 0.45 o -7 6 0 184.76 191.08 4.10 o -6 6 0 53.63 64.59 1.72 o -5 6 0 199.78 200.61 2.97 o -3 6 0 81.91 90.33 3.76 o -2 6 0 307.89 326.50 5.38 o -1 6 0 164.01 159.87 3.45 o 0 6 0 16.31 15.08 1.13 o 1 6 0 477.80 483.10 14.46 o 2 6 0 331.70 309.08 6.16 o 3 6 0 67.82 77.60 1.81 o 4 6 0 9.53 12.85 0.96 o 5 6 0 2.86 2.57 0.58 o -10 7 0 35.12 39.36 1.88 o -9 7 0 234.18 237.53 5.27 o -8 7 0 60.73 63.82 2.03 o -7 7 0 233.23 238.54 4.77 o -6 7 0 15.85 17.95 0.76 o -5 7 0 32.35 24.83 1.96 o -3 7 0 0.60 0.45 0.58 o -2 7 0 5.19 3.82 0.61 o -1 7 0 4.81 5.59 0.38 o 0 7 0 368.24 363.39 6.76 o 1 7 0 19.43 17.76 1.04 o 2 7 0 21.13 19.54 1.24 o 3 7 0 91.14 95.31 4.09 o 4 7 0 104.42 110.14 3.95 o -9 8 0 33.44 35.56 1.59 o -8 8 0 87.55 96.25 2.50 o -7 8 0 79.99 73.95 1.90 o -6 8 0 1.33 1.37 1.00 o -2 8 0 9.55 9.33 1.42 o -1 8 0 656.12 666.91 11.65 o 0 8 0 468.13 449.08 8.33 o 1 8 0 1.41 1.08 0.50 o 2 8 0 8.77 5.88 0.99 o 3 8 0 15.42 18.70 1.43 o -9 9 0 15.63 18.55 1.13 o -8 9 0 58.64 48.19 1.52 o -7 9 0 10.36 12.42 1.08 o -6 9 0 1.06 0.03 0.91 o -2 9 0 62.38 61.69 2.07 o -1 9 0 205.89 212.66 5.67 o 0 9 0 9.56 9.13 0.82 o 1 9 0 0.24 0.22 0.46 o 2 9 0 11.81 13.36 1.47 o -8 10 0 8.33 9.02 1.10 o -7 10 0 110.37 113.85 3.38 o -3 10 0 17.22 20.24 1.11 o -2 10 0 123.68 128.22 3.73 o -1 10 0 0.70 1.15 0.46 o 0 10 0 6.82 7.78 1.01 o -3 11 0 13.52 13.52 2.81 o 2 -11 1 70.20 77.99 2.63 o 3 -11 1 109.81 103.58 5.35 o -1 -10 1 3.18 2.07 0.64 o 0 -10 1 20.11 21.04 1.38 o 1 -10 1 13.98 16.10 0.88 o 2 -10 1 21.71 20.30 1.13 o 7 -10 1 18.18 17.38 2.21 o 8 -10 1 70.98 80.68 2.87 o -2 -9 1 0.42 0.38 0.52 o -1 -9 1 11.12 13.05 1.02 o 0 -9 1 39.22 39.60 1.42 o 1 -9 1 72.49 70.09 1.77 o 2 -9 1 4.71 4.00 1.12 o 4 -9 1 11.90 13.31 1.76 o 7 -9 1 189.65 182.23 5.88 o 8 -9 1 11.14 14.46 3.00 o 9 -9 1 31.51 32.41 2.55 o -4 -8 1 9.63 10.89 1.25 o -3 -8 1 28.11 29.05 1.56 o -2 -8 1 50.24 54.20 2.20 o -1 -8 1 68.28 71.49 2.09 o 0 -8 1 35.65 35.92 1.40 o 1 -8 1 106.32 105.11 4.35 o 2 -8 1 14.40 14.50 1.70 o 3 -8 1 21.66 23.29 2.04 o 4 -8 1 30.26 30.41 2.40 o 6 -8 1 2.70 0.23 0.90 o 7 -8 1 50.28 56.63 1.58 o 8 -8 1 1.22 2.18 0.53 o 9 -8 1 94.36 88.60 4.12 o -5 -7 1 2.61 2.63 0.70 o -4 -7 1 39.13 36.94 1.79 o -3 -7 1 28.07 24.92 1.45 o -2 -7 1 16.30 12.03 0.96 o -1 -7 1 71.30 74.93 1.77 o 0 -7 1 54.83 56.40 1.46 o 1 -7 1 113.87 110.16 1.96 o 2 -7 1 3.94 3.22 0.87 o 3 -7 1 208.17 222.77 7.65 o 4 -7 1 14.80 11.77 1.59 o 6 -7 1 122.45 135.70 2.35 o 7 -7 1 92.64 87.22 3.56 o 8 -7 1 125.43 123.78 3.10 o 9 -7 1 14.14 16.15 1.22 o 10 -7 1 18.30 17.95 1.42 o -6 -6 1 0.28 0.96 0.56 o -5 -6 1 18.12 17.00 1.09 o -4 -6 1 123.59 112.00 2.21 o -3 -6 1 446.27 420.86 6.35 o -2 -6 1 649.64 625.86 9.67 o -1 -6 1 120.21 111.59 4.41 o 0 -6 1 21.09 21.95 0.65 o 1 -6 1 110.08 102.09 1.99 o 2 -6 1 174.58 194.95 6.70 o 3 -6 1 540.55 565.03 16.92 o 5 -6 1 6.46 5.76 1.03 o 6 -6 1 33.72 30.80 1.99 o 7 -6 1 17.71 19.07 1.16 o 8 -6 1 8.54 7.51 0.85 o 9 -6 1 3.83 3.40 0.74 o 10 -6 1 1.00 -0.23 0.64 o -7 -5 1 7.85 9.17 1.77 o -6 -5 1 5.22 7.63 0.83 o -5 -5 1 215.85 230.97 3.86 o -4 -5 1 51.91 50.51 1.37 o -3 -5 1 90.89 86.20 1.71 o -2 -5 1 527.42 569.54 8.45 o -1 -5 1 216.27 235.65 3.66 o 0 -5 1 16.71 16.78 0.45 o 1 -5 1 0.47 -0.01 0.17 o 2 -5 1 85.71 79.10 3.30 o 3 -5 1 189.92 216.34 7.27 o 4 -5 1 719.73 776.69 22.66 o 5 -5 1 137.55 147.30 2.11 o 6 -5 1 54.08 57.14 2.62 o 7 -5 1 204.15 201.57 4.41 o 8 -5 1 470.46 452.41 8.87 o 9 -5 1 4.24 3.64 0.84 o 10 -5 1 49.91 47.98 2.67 o -7 -4 1 1.43 2.84 0.78 o -6 -4 1 66.59 69.38 1.85 o -5 -4 1 10.97 9.93 0.76 o -4 -4 1 1.15 1.28 0.44 o -3 -4 1 82.17 89.16 1.75 o -2 -4 1 160.30 149.86 1.88 o -1 -4 1 531.61 542.44 7.58 o 0 -4 1 17.77 24.36 0.84 o 1 -4 1 1570.45 1622.78 45.21 o 2 -4 1 39.61 0.41 0.36 o 3 -4 1 0.81 4.68 0.93 o 4 -4 1 53.55 74.58 1.37 o 5 -4 1 102.99 97.47 2.05 o 6 -4 1 92.09 96.60 3.26 o 7 -4 1 600.94 590.24 10.15 o 8 -4 1 41.21 41.28 1.50 o 9 -4 1 41.69 38.87 1.39 o 10 -4 1 14.52 15.35 1.34 o -8 -3 1 0.02 -0.40 0.80 o -7 -3 1 53.46 57.37 1.84 o -6 -3 1 742.56 735.18 12.59 o -5 -3 1 137.92 142.40 2.36 o -4 -3 1 28.19 35.98 0.90 o -3 -3 1 464.53 512.46 5.70 o -2 -3 1 1974.28 1978.71 27.49 o -1 -3 1 19.76 20.90 1.15 o 0 -3 1 677.03 696.25 12.00 o 1 -3 1 0.02 0.98 0.43 o 2 -3 1 223.11 212.98 3.52 o 3 -3 1 547.38 585.37 10.01 o 4 -3 1 24.31 27.43 1.06 o 5 -3 1 4.53 3.40 0.35 o 6 -3 1 35.48 43.20 2.06 o 7 -3 1 558.06 534.35 8.24 o 8 -3 1 0.21 0.42 0.44 o 9 -3 1 10.80 7.31 0.78 o 10 -3 1 1.53 1.27 0.59 o -9 -2 1 0.66 0.60 0.98 o -8 -2 1 130.94 133.97 3.49 o -7 -2 1 12.55 11.65 1.09 o -6 -2 1 30.36 30.56 1.05 o -5 -2 1 1.28 0.77 0.31 o -4 -2 1 41.65 45.43 0.87 o -3 -2 1 106.77 114.03 1.94 o -2 -2 1 1159.71 1134.18 17.48 o -1 -2 1 197.26 183.25 3.96 o 0 -2 1 199.87 198.58 4.06 o 1 -2 1 3563.67 3336.48 51.42 o 2 -2 1 831.66 855.16 18.50 o 3 -2 1 594.09 602.11 11.47 o 4 -2 1 911.33 911.42 16.46 o 5 -2 1 0.07 1.25 0.36 o 6 -2 1 750.91 778.47 11.59 o 7 -2 1 38.81 37.51 1.34 o 8 -2 1 231.33 232.74 5.30 o 9 -2 1 30.51 28.77 1.48 o 10 -2 1 14.08 19.28 2.78 o -9 -1 1 28.95 25.81 2.08 o -8 -1 1 44.24 39.93 2.80 o -7 -1 1 57.36 59.60 1.96 o -6 -1 1 114.58 116.97 1.83 o -5 -1 1 1.26 1.65 0.28 o -4 -1 1 98.42 94.84 1.44 o -3 -1 1 615.43 581.89 6.01 o 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31.63 o 0 1 1 766.20 695.45 18.67 o 1 1 1 90.08 82.56 1.06 o 2 1 1 20.09 17.36 0.61 o 3 1 1 145.90 179.95 2.17 o 4 1 1 0.07 0.15 0.20 o 5 1 1 675.24 650.69 7.25 o 6 1 1 97.80 102.39 2.05 o 7 1 1 363.96 353.55 12.71 o 8 1 1 17.68 17.90 1.58 o 9 1 1 25.81 27.08 2.23 o -10 2 1 117.70 111.52 3.55 o -9 2 1 0.41 -0.03 0.45 o -8 2 1 12.86 14.27 0.98 o -7 2 1 228.02 237.23 4.22 o -6 2 1 7.43 9.06 0.70 o -5 2 1 1198.36 1235.10 17.48 o -4 2 1 846.94 880.90 12.47 o -3 2 1 100.44 114.37 3.87 o -2 2 1 1049.30 1165.38 16.52 o -1 2 1 990.94 978.42 12.24 o 0 2 1 311.39 309.78 5.81 o 1 2 1 133.41 127.30 2.01 o 2 2 1 46.22 39.74 0.76 o 3 2 1 324.21 365.87 4.20 o 4 2 1 548.13 562.83 6.06 o 5 2 1 215.82 223.01 3.54 o 6 2 1 9.67 11.08 0.84 o 7 2 1 0.48 0.80 0.66 o 8 2 1 14.24 16.12 1.76 o -10 3 1 42.03 36.45 1.62 o -9 3 1 42.92 42.97 2.45 o -8 3 1 132.81 133.16 2.81 o -7 3 1 5.68 7.55 0.63 o -6 3 1 14.33 13.41 0.72 o -5 3 1 5.03 4.54 0.32 o -4 3 1 135.97 136.73 2.23 o -3 3 1 345.93 333.04 4.93 o -2 3 1 2649.59 2703.15 78.45 o -1 3 1 40.30 52.23 2.17 o 0 3 1 473.07 419.69 5.89 o 1 3 1 34.38 42.19 1.53 o 2 3 1 116.03 110.29 1.88 o 3 3 1 157.32 170.58 2.30 o 4 3 1 46.83 50.17 1.32 o 5 3 1 11.15 9.82 0.67 o 6 3 1 135.98 133.04 2.88 o 7 3 1 149.93 153.01 6.93 o -10 4 1 12.02 9.02 0.80 o -9 4 1 134.07 129.87 2.90 o -8 4 1 0.53 0.19 0.32 o -7 4 1 50.73 54.23 1.46 o -6 4 1 95.68 88.37 3.72 o -5 4 1 149.51 157.95 2.98 o -4 4 1 222.47 211.17 3.32 o -3 4 1 244.32 252.84 5.04 o -2 4 1 0.22 1.51 0.21 o -1 4 1 240.27 283.38 4.89 o 0 4 1 1154.93 1152.81 15.70 o 1 4 1 469.60 513.14 5.96 o 2 4 1 8.29 14.14 0.64 o 3 4 1 26.12 26.19 1.08 o 4 4 1 132.09 123.06 2.81 o 5 4 1 5.60 4.10 0.59 o 6 4 1 177.67 175.90 6.16 o 7 4 1 151.58 173.94 6.66 o -10 5 1 55.13 58.26 2.37 o -9 5 1 2.33 2.41 0.72 o -8 5 1 13.22 9.89 1.01 o -7 5 1 373.24 370.21 7.20 o -6 5 1 162.31 183.97 6.04 o -5 5 1 411.82 439.48 6.20 o -4 5 1 1.72 1.49 0.29 o -3 5 1 1194.93 1269.89 23.49 o -2 5 1 129.84 142.87 2.21 o -1 5 1 484.66 486.77 6.21 o 0 5 1 8.24 12.06 0.54 o 1 5 1 21.06 22.15 1.12 o 2 5 1 4.49 5.81 0.53 o 3 5 1 3.69 2.99 0.47 o 4 5 1 2.37 3.40 0.56 o 5 5 1 3.30 3.45 0.63 o 6 5 1 109.25 114.42 2.88 o -10 6 1 24.28 23.63 1.91 o -9 6 1 15.36 16.57 1.29 o -8 6 1 36.87 37.74 3.52 o -7 6 1 0.46 0.45 0.53 o -6 6 1 18.71 21.10 1.06 o -5 6 1 40.77 42.35 1.02 o -4 6 1 3.09 3.30 0.35 o -3 6 1 5.62 5.71 0.36 o -2 6 1 34.58 39.79 1.01 o -1 6 1 202.86 197.17 3.63 o 0 6 1 4.40 3.34 0.67 o 1 6 1 30.01 26.54 1.61 o 2 6 1 158.45 152.97 6.10 o 3 6 1 1.75 0.90 0.42 o 4 6 1 0.95 0.46 0.41 o 5 6 1 14.34 13.62 1.28 o -10 7 1 48.43 49.54 2.07 o -9 7 1 69.81 68.04 2.70 o -8 7 1 132.71 134.51 3.29 o -7 7 1 6.00 7.97 1.23 o -6 7 1 119.02 124.42 2.69 o -5 7 1 261.34 250.34 4.61 o -4 7 1 121.11 145.68 3.12 o -3 7 1 18.83 22.89 0.72 o -2 7 1 43.58 48.37 1.49 o -1 7 1 0.66 0.87 0.34 o 0 7 1 158.87 140.71 3.17 o 1 7 1 102.74 86.56 2.40 o 2 7 1 27.67 19.47 2.10 o 3 7 1 0.44 0.94 0.58 o 4 7 1 6.95 8.77 0.71 o -9 8 1 5.07 4.14 0.75 o -8 8 1 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