#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011799.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_2011799_Fobs loop_ _publ_author_name 'Braitenbach, Kristin' 'Parvez, Masood' _publ_section_title ; Doxylaminium tetrachlorocuprate(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 262 _journal_page_last 263 _journal_volume 57 _journal_year 2001 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.682 _cell_angle_gamma 90.000 _cell_length_a 16.8066 _cell_length_b 9.3006 _cell_length_c 13.7677 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8390 _[local]_cod_data_source_file fr1314Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Doxylamine Tetrachlorocuprate ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.36 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 2 0 -16 369.88 194.66 466.33 o 4 0 -16 1586.51 1646.52 246.18 o 6 0 -16 1589.39 1770.12 242.27 o 8 0 -16 148.96 356.10 318.16 o 3 1 -16 245.98 -282.68 469.63 o 5 1 -16 491.96 175.53 463.66 o 7 1 -16 1037.61 873.85 231.06 o 9 1 -16 364.43 140.36 437.95 o 4 2 -16 987.43 862.64 470.55 o 6 2 -16 511.02 -332.35 473.02 o 8 2 -16 102.90 -56.56 428.08 o 1 1 -15 338.24 337.59 438.26 o 3 1 -15 2052.60 2203.55 235.48 o 5 1 -15 316.70 377.80 435.28 o 7 1 -15 317.54 640.94 431.58 o 9 1 -15 259.42 -277.85 422.63 o 11 1 -15 114.68 261.19 401.35 o 0 2 -15 833.82 922.28 227.36 o 2 2 -15 363.92 539.76 435.28 o 4 2 -15 1186.84 915.09 229.93 o 6 2 -15 1981.73 2054.65 227.15 o 8 2 -15 420.25 721.87 429.62 o 10 2 -15 682.30 568.24 208.64 o 12 2 -15 562.91 333.17 311.78 o 1 3 -15 935.61 1044.45 229.00 o 3 3 -15 782.07 385.10 441.04 o 5 3 -15 523.09 600.63 420.68 o 7 3 -15 860.26 1270.47 214.50 o 9 3 -15 320.49 237.64 433.94 o 11 3 -15 31.59 430.34 419.96 o 2 4 -15 626.22 622.43 455.95 o 4 4 -15 101.51 -445.46 445.46 o 6 4 -15 290.81 810.51 416.77 o 8 4 -15 674.59 448.85 446.18 o 0 0 -14 62.89 -451.12 451.12 o 2 0 -14 805.46 1184.40 210.49 o 4 0 -14 2076.29 2011.46 224.48 o 6 0 -14 3132.38 3630.42 319.70 o 8 0 -14 802.77 953.03 207.72 o 10 0 -14 745.95 1074.06 197.33 o 12 0 -14 299.98 24.17 421.40 o 14 0 -14 108.20 585.62 438.16 o 1 1 -14 139.57 765.67 397.85 o 3 1 -14 1189.76 1427.69 214.81 o 5 1 -14 620.10 152.50 424.59 o 7 1 -14 733.89 531.84 403.71 o 9 1 -14 714.73 447.52 396.92 o 11 1 -14 1260.13 1344.92 206.89 o 13 1 -14 221.60 421.81 412.66 o 0 2 -14 487.92 368.85 420.68 o 2 2 -14 439.40 516.21 413.99 o 4 2 -14 18.02 -407.00 407.00 o 6 2 -14 231.11 -133.68 402.58 o 8 2 -14 742.13 663.77 199.90 o 10 2 -14 465.14 569.99 387.36 o 12 2 -14 142.68 -420.47 420.47 o 14 2 -14 71.84 5.35 413.38 o 1 3 -14 1267.21 546.13 451.94 o 3 3 -14 1001.94 1179.15 212.04 o 5 3 -14 827.54 1145.43 199.28 o 7 3 -14 517.60 -136.97 394.46 o 9 3 -14 16.83 -310.14 383.97 o 11 3 -14 937.50 397.54 426.54 o 13 3 -14 915.78 1064.19 218.82 o 0 4 -14 1056.01 990.15 219.54 o 2 4 -14 853.01 680.43 216.97 o 4 4 -14 413.72 -77.53 419.55 o 6 4 -14 787.94 644.85 404.95 o 8 4 -14 1350.14 1210.00 212.76 o 10 4 -14 301.77 325.77 437.03 o 12 4 -14 530.54 279.60 443.10 o 1 5 -14 510.33 -229.41 438.26 o 3 5 -14 263.75 -20.98 438.98 o 5 5 -14 249.98 27.04 427.05 o 7 5 -14 806.66 495.54 447.72 o 9 5 -14 377.34 253.78 443.61 o 1 1 -13 711.79 836.32 197.95 o 3 1 -13 354.62 308.49 384.07 o 5 1 -13 2873.76 3184.96 292.14 o 7 1 -13 2112.20 1921.69 203.81 o 9 1 -13 2136.99 2307.61 197.74 o 11 1 -13 2189.14 2353.78 208.95 o 13 1 -13 484.98 688.35 215.02 o 15 1 -13 111.20 206.17 406.08 o 0 2 -13 2047.55 2105.35 209.26 o 2 2 -13 6191.31 6807.46 464.69 o 4 2 -13 2703.74 3337.56 289.98 o 6 2 -13 470.24 253.27 375.43 o 8 2 -13 308.28 677.03 364.74 o 10 2 -13 1497.37 1222.96 199.18 o 12 2 -13 391.43 423.04 402.89 o 14 2 -13 268.17 -423.04 423.04 o 1 3 -13 73.54 477.85 369.37 o 3 3 -13 354.69 229.41 374.92 o 5 3 -13 629.98 38.66 389.21 o 7 3 -13 1192.78 860.07 197.13 o 9 3 -13 577.59 104.89 376.87 o 11 3 -13 201.08 -156.92 390.34 o 13 3 -13 1019.14 675.90 412.55 o 15 3 -13 214.35 -186.64 438.98 o 0 4 -13 1838.13 1552.63 222.32 o 2 4 -13 1917.14 1832.64 207.20 o 4 4 -13 1507.49 1571.66 207.10 o 6 4 -13 1226.30 1328.77 200.21 o 8 4 -13 832.71 906.65 201.65 o 10 4 -13 182.10 129.15 410.50 o 12 4 -13 131.74 -424.69 438.78 o 14 4 -13 338.29 -239.18 447.11 o 1 5 -13 172.89 707.06 407.10 o 3 5 -13 10.91 26.94 384.59 o 5 5 -13 26.72 -413.99 413.99 o 7 5 -13 33.76 707.37 387.57 o 9 5 -13 209.82 320.93 403.92 o 11 5 -13 387.24 363.20 291.52 o 0 6 -13 125.89 476.93 405.97 o 2 6 -13 45.30 390.96 402.68 o 4 6 -13 93.32 547.57 403.40 o 6 6 -13 92.21 -143.04 428.70 o 8 6 -13 149.56 563.51 419.96 o 0 0 -12 441.33 705.72 440.63 o 2 0 -12 8543.84 7361.20 493.79 o 4 0 -12 6864.15 7076.36 471.17 o 6 0 -12 2169.13 2218.97 202.78 o 8 0 -12 2256.52 2201.70 195.17 o 10 0 -12 4625.19 4410.29 440.11 o 12 0 -12 2413.47 2871.53 246.59 o 14 0 -12 876.11 976.68 208.64 o 16 0 -12 64.00 340.37 288.54 o 1 1 -12 2890.17 3012.00 241.65 o 3 1 -12 1055.25 1293.30 189.93 o 5 1 -12 1909.55 1872.02 196.20 o 7 1 -12 1886.87 1644.77 191.47 o 9 1 -12 445.46 638.99 361.24 o 11 1 -12 145.07 334.71 358.26 o 13 1 -12 676.86 479.60 286.38 o 15 1 -12 374.97 493.48 292.76 o 17 1 -12 43.00 -428.90 428.90 o 0 2 -12 316.70 685.47 376.56 o 2 2 -12 291.13 618.63 360.11 o 4 2 -12 40.54 -292.14 360.01 o 6 2 -12 3076.12 2784.64 228.49 o 8 2 -12 3332.71 3072.46 279.29 o 10 2 -12 1919.19 2051.15 192.81 o 12 2 -12 1447.53 1896.50 197.64 o 14 2 -12 1146.90 1435.20 211.01 o 16 2 -12 449.82 714.46 211.62 o 1 3 -12 2254.73 1944.21 198.87 o 3 3 -12 779.68 589.73 191.16 o 5 3 -12 76.40 -362.37 362.37 o 7 3 -12 1429.51 1245.17 185.09 o 9 3 -12 767.10 809.27 186.84 o 11 3 -12 397.34 475.59 188.69 o 13 3 -12 1034.55 1196.84 205.87 o 15 3 -12 220.32 699.76 409.26 o 0 4 -12 137.15 272.50 381.71 o 2 4 -12 308.64 -118.05 387.57 o 4 4 -12 175.21 8.43 373.07 o 6 4 -12 365.79 198.87 376.36 o 8 4 -12 244.05 -7.92 362.58 o 10 4 -12 361.04 427.47 384.28 o 12 4 -12 604.25 1298.95 199.70 o 14 4 -12 391.70 -117.84 417.80 o 1 5 -12 1221.28 1035.29 200.62 o 3 5 -12 1290.58 1383.48 200.72 o 5 5 -12 1383.86 986.04 207.31 o 7 5 -12 1226.61 1080.95 201.65 o 9 5 -12 115.89 601.25 388.08 o 11 5 -12 22.92 -257.08 404.95 o 13 5 -12 213.19 691.64 424.07 o 0 6 -12 1526.68 1475.20 213.06 o 2 6 -12 1225.56 1456.18 209.47 o 4 6 -12 1828.69 1778.76 212.65 o 6 6 -12 1792.94 1996.24 217.59 o 8 6 -12 514.03 694.00 409.16 o 10 6 -12 12.78 58.00 400.11 o 12 6 -12 45.51 -419.96 419.96 o 1 7 -12 84.74 553.64 399.50 o 3 7 -12 271.04 -427.57 427.57 o 5 7 -12 512.86 392.91 439.09 o 7 7 -12 458.97 767.42 432.81 o 9 7 -12 185.06 548.70 421.81 o 1 1 -11 2447.06 2463.61 226.43 o 3 1 -11 452.02 398.47 339.34 o 5 1 -11 707.91 443.61 338.31 o 7 1 -11 1929.62 1895.78 183.86 o 9 1 -11 5336.89 5315.40 417.80 o 11 1 -11 4820.33 6079.73 435.90 o 13 1 -11 3018.36 3104.75 242.58 o 15 1 -11 1551.35 1624.00 210.18 o 17 1 -11 1405.13 1766.11 224.27 o 0 2 -11 811.99 717.14 183.24 o 2 2 -11 1021.45 1450.01 179.34 o 4 2 -11 383.82 440.42 173.47 o 6 2 -11 63.23 326.59 230.96 o 8 2 -11 1461.59 1290.01 180.88 o 10 2 -11 796.39 936.37 184.37 o 12 2 -11 77.56 277.44 374.30 o 14 2 -11 1.95 -390.34 390.34 o 16 2 -11 317.42 511.27 406.49 o 1 3 -11 261.38 259.54 350.86 o 3 3 -11 1545.79 1208.46 187.25 o 5 3 -11 31.95 -344.48 344.48 o 7 3 -11 211.16 331.01 348.18 o 9 3 -11 242.01 92.75 354.66 o 11 3 -11 424.18 164.32 358.98 o 13 3 -11 259.28 75.48 388.39 o 15 3 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489.40 744.29 213.58 o 2 8 -11 341.74 728.86 410.19 o 4 8 -11 47.73 318.77 427.98 o 6 8 -11 60.26 -7.10 403.20 o 0 0 -10 10334.50 11044.38 502.33 o 2 0 -10 6611.19 7429.89 415.95 o 4 0 -10 22.91 -161.65 312.19 o 6 0 -10 5840.31 6455.89 391.27 o 8 0 -10 4825.78 5091.33 381.91 o 10 0 -10 4647.31 4886.18 405.05 o 12 0 -10 4075.22 4155.99 417.08 o 14 0 -10 727.76 165.25 385.82 o 16 0 -10 3427.56 3566.56 328.13 o 18 0 -10 1921.23 2142.36 239.59 o 1 1 -10 2483.75 2589.88 254.81 o 3 1 -10 1251.60 1236.43 163.81 o 5 1 -10 173.39 563.82 299.34 o 7 1 -10 1077.31 1030.56 161.75 o 9 1 -10 230.17 208.95 330.50 o 11 1 -10 1740.99 1811.46 185.51 o 13 1 -10 110.10 -372.35 372.35 o 15 1 -10 636.36 710.87 396.82 o 17 1 -10 506.80 643.82 434.35 o 0 2 -10 262.10 327.00 339.03 o 2 2 -10 622.38 401.14 162.16 o 4 2 -10 1684.88 1682.71 167.51 o 6 2 -10 1992.78 2149.05 198.36 o 8 2 -10 2378.21 1952.64 179.23 o 10 2 -10 1812.50 1656.49 188.80 o 12 2 -10 3354.71 3769.96 285.35 o 14 2 -10 3052.44 3489.03 296.05 o 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3385.79 293.37 o 6 6 -10 1239.70 1230.36 190.96 o 8 6 -10 733.97 336.97 392.30 o 10 6 -10 57.53 175.12 388.90 o 12 6 -10 472.62 672.41 405.87 o 14 6 -10 285.07 320.01 305.30 o 1 7 -10 961.10 701.82 408.24 o 3 7 -10 1758.86 1610.01 200.31 o 5 7 -10 550.11 61.90 395.90 o 7 7 -10 1351.55 1046.19 205.66 o 9 7 -10 545.69 625.62 394.97 o 11 7 -10 467.63 801.56 415.64 o 0 8 -10 31.18 -421.40 421.40 o 2 8 -10 199.97 -14.91 388.18 o 4 8 -10 128.18 318.77 392.81 o 6 8 -10 407.88 422.32 414.82 o 8 8 -10 666.58 608.65 439.39 o 1 1 -9 10795.80 10953.47 414.82 o 3 1 -9 13215.76 14033.96 438.57 o 5 1 -9 5826.78 5016.26 337.18 o 7 1 -9 1237.93 1185.12 151.47 o 9 1 -9 2047.91 2569.52 232.19 o 11 1 -9 605.94 971.75 169.57 o 13 1 -9 1402.19 1774.54 186.95 o 15 1 -9 1510.97 1374.12 200.42 o 17 1 -9 1079.91 1223.78 211.42 o 19 1 -9 507.65 609.99 223.45 o 0 2 -9 1943.52 1782.77 160.83 o 2 2 -9 2075.04 1980.30 182.63 o 4 2 -9 1011.61 1162.39 144.27 o 6 2 -9 1418.43 1316.95 149.93 o 8 2 -9 3261.87 3376.94 246.59 o 10 2 -9 2422.98 2683.46 255.53 o 12 2 -9 1219.38 1140.90 185.30 o 14 2 -9 264.60 350.75 255.43 o 16 2 -9 876.69 684.64 418.83 o 18 2 -9 983.50 902.23 221.91 o 1 3 -9 667.23 363.09 311.47 o 3 3 -9 1571.04 1269.34 163.50 o 5 3 -9 151.38 -21.18 302.63 o 7 3 -9 875.45 898.22 163.50 o 9 3 -9 1047.08 1323.42 180.26 o 11 3 -9 188.92 623.97 347.05 o 13 3 -9 2921.28 3011.69 241.03 o 15 3 -9 648.53 441.14 381.91 o 17 3 -9 274.26 -215.33 432.40 o 0 4 -9 1618.48 1390.16 173.37 o 2 4 -9 1402.52 1439.62 166.89 o 4 4 -9 3285.60 2945.88 251.83 o 6 4 -9 2320.30 2144.63 203.30 o 8 4 -9 497.16 196.61 343.86 o 10 4 -9 4148.58 4349.00 293.27 o 12 4 -9 3732.49 3825.18 296.67 o 14 4 -9 831.22 885.06 197.02 o 16 4 -9 406.72 556.52 294.81 o 1 5 -9 651.77 280.62 342.73 o 3 5 -9 3377.96 3092.52 274.04 o 5 5 -9 4448.54 4445.66 384.89 o 7 5 -9 2110.36 2182.47 212.24 o 9 5 -9 647.89 564.74 359.70 o 11 5 -9 490.28 460.06 370.60 o 13 5 -9 483.45 -253.07 406.18 o 15 5 -9 109.82 30.03 421.60 o 0 6 -9 229.51 302.83 344.58 o 2 6 -9 584.65 586.34 353.94 o 4 6 -9 1750.16 1850.74 184.17 o 6 6 -9 2967.43 2037.99 201.96 o 8 6 -9 1145.25 1062.44 191.06 o 10 6 -9 1587.43 1586.46 200.93 o 12 6 -9 545.29 150.44 408.34 o 14 6 -9 411.06 355.28 431.48 o 1 7 -9 855.85 553.12 384.69 o 3 7 -9 1183.19 1314.58 189.93 o 5 7 -9 1791.36 1679.22 197.13 o 7 7 -9 1012.28 1183.27 195.79 o 9 7 -9 461.92 438.16 198.36 o 11 7 -9 739.77 540.17 434.66 o 13 7 -9 400.02 571.02 407.31 o 0 8 -9 4.62 760.94 382.43 o 2 8 -9 205.56 435.28 225.10 o 4 8 -9 401.99 633.33 390.96 o 6 8 -9 55.79 36.50 382.12 o 8 8 -9 86.62 76.20 415.23 o 10 8 -9 101.03 12.65 418.52 o 1 9 -9 207.91 -448.44 448.44 o 3 9 -9 74.76 -433.22 433.22 o 5 9 -9 37.49 -407.21 407.21 o 0 0 -8 18420.42 17745.31 463.56 o 2 0 -8 7218.29 7693.96 331.22 o 4 0 -8 9327.40 10327.14 357.85 o 6 0 -8 2313.97 2242.01 188.08 o 8 0 -8 87.76 14.70 285.35 o 10 0 -8 2714.47 3342.29 330.91 o 12 0 -8 1687.06 1828.32 176.46 o 14 0 -8 7643.06 7703.63 455.95 o 16 0 -8 4161.54 4309.31 313.02 o 18 0 -8 1071.42 1030.46 215.22 o 1 1 -8 492.69 289.36 251.73 o 3 1 -8 1037.61 758.06 125.35 o 5 1 -8 1078.43 964.14 127.00 o 7 1 -8 2220.58 2027.09 168.13 o 9 1 -8 3670.22 4400.82 329.98 o 11 1 -8 1843.10 2132.08 197.43 o 13 1 -8 844.16 -28.59 372.35 o 15 1 -8 882.66 680.84 376.98 o 17 1 -8 1300.00 1186.35 212.24 o 19 1 -8 45.19 -436.62 436.62 o 0 2 -8 4676.42 4406.27 317.64 o 2 2 -8 7365.91 6404.06 341.70 o 4 2 -8 3873.25 3402.96 287.41 o 6 2 -8 2448.60 2415.79 206.89 o 8 2 -8 2058.38 2015.88 178.31 o 10 2 -8 1040.06 1129.90 163.40 o 12 2 -8 752.55 1190.16 175.12 o 14 2 -8 739.14 603.92 184.89 o 16 2 -8 314.20 455.85 389.83 o 18 2 -8 346.45 155.79 419.55 o 1 3 -8 3040.98 2986.19 215.12 o 3 3 -8 4318.35 3850.58 312.91 o 5 3 -8 9979.94 9309.94 387.67 o 7 3 -8 7737.32 6922.53 387.05 o 9 3 -8 5952.13 5815.15 401.86 o 11 3 -8 1691.71 1839.02 180.47 o 13 3 -8 1108.17 901.62 188.38 o 15 3 -8 613.11 696.16 193.01 o 17 3 -8 624.34 775.96 209.36 o 0 4 -8 209.49 -245.04 298.93 o 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