#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/38/2203860.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_2203860_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Beck, Andreas' _publ_section_title ; Chlorobis(piperidine-\kN)copper(I) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1008 _journal_page_last m1009 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.314 _cell_angle_gamma 90.000 _cell_length_a 20.3553 _cell_length_b 6.5407 _cell_length_c 9.7669 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7590 _[local]_cod_data_source_file bt6473Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.05 _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+1/2' '-x, -y, -z' 'x, -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 3 0 0 2.88 -15.69 15.69 o 4 0 0 1655.18 1292.63 117.69 o 5 0 0 1803.42 1520.21 22.17 o 6 0 0 19894.53 21181.95 100.60 o 7 0 0 692.15 607.29 15.51 o 8 0 0 9731.21 9479.60 171.02 o 9 0 0 14.00 9.21 8.85 o 10 0 0 13007.01 13639.64 42.43 o 11 0 0 132.54 129.42 9.74 o 12 0 0 6958.41 6924.24 121.13 o 13 0 0 42.38 37.29 10.07 o 14 0 0 10304.79 11491.18 131.12 o 15 0 0 0.32 -10.79 10.79 o 16 0 0 9453.89 10424.32 208.59 o 17 0 0 1248.48 1252.65 13.78 o 18 0 0 1971.24 2083.67 16.36 o 19 0 0 41.74 37.62 11.95 o 20 0 0 1608.01 1780.52 89.95 o 21 0 0 72.36 72.85 10.71 o 22 0 0 464.41 493.11 14.15 o 23 0 0 129.84 113.21 14.28 o 24 0 0 461.41 452.52 38.86 o 25 0 0 18.09 22.15 22.77 o 26 0 0 1408.90 1360.00 100.52 o 1 1 0 3053.55 2717.24 62.60 o 2 1 0 2283.03 1977.28 22.79 o 3 1 0 246.34 221.69 9.99 o 4 1 0 681.06 578.07 20.41 o 5 1 0 1405.10 1243.17 12.01 o 6 1 0 193.23 175.40 7.18 o 7 1 0 68.27 67.92 6.52 o 8 1 0 191.22 162.98 6.64 o 9 1 0 11.87 21.84 5.73 o 10 1 0 1174.10 1144.80 13.06 o 11 1 0 382.03 339.25 6.84 o 12 1 0 519.62 505.36 7.37 o 13 1 0 597.73 587.13 34.39 o 14 1 0 316.74 329.55 7.64 o 15 1 0 978.26 1055.75 9.81 o 16 1 0 0.12 1.57 6.51 o 17 1 0 9.34 9.01 7.03 o 18 1 0 84.36 75.01 6.54 o 19 1 0 20.18 21.28 7.80 o 20 1 0 23.03 36.62 7.90 o 21 1 0 425.33 440.80 8.95 o 22 1 0 123.71 148.36 10.64 o 23 1 0 1.43 7.64 9.31 o 24 1 0 100.76 94.58 10.04 o 25 1 0 2.32 1.71 11.24 o 26 1 0 42.63 40.14 13.19 o 0 2 0 12397.85 13118.03 66.55 o 1 2 0 4.40 5.50 5.96 o 2 2 0 10992.59 11388.18 73.79 o 3 2 0 65.06 65.27 8.66 o 4 2 0 14746.49 16166.11 330.71 o 5 2 0 349.30 381.78 11.73 o 6 2 0 9588.11 9702.10 89.24 o 7 2 0 44.31 37.70 6.80 o 8 2 0 4865.88 4634.12 56.76 o 9 2 0 470.25 468.65 8.09 o 10 2 0 7718.04 7600.16 99.94 o 11 2 0 532.43 539.91 9.00 o 12 2 0 4762.59 4990.19 87.43 o 13 2 0 39.39 33.41 6.84 o 14 2 0 2471.48 2580.00 25.78 o 15 2 0 4.40 -2.48 6.82 o 16 2 0 2129.16 2218.85 30.48 o 17 2 0 10.07 6.78 6.95 o 18 2 0 1604.17 1801.61 20.79 o 19 2 0 0.21 -6.32 9.52 o 20 2 0 1156.06 1271.17 27.26 o 21 2 0 6.32 2.94 9.88 o 22 2 0 572.20 579.56 15.44 o 23 2 0 30.00 44.74 10.02 o 24 2 0 547.55 557.99 12.32 o 25 2 0 15.34 12.65 13.21 o 1 3 0 511.67 435.38 7.78 o 2 3 0 69.16 75.45 6.39 o 3 3 0 1357.94 1333.34 19.86 o 4 3 0 91.32 80.94 6.13 o 5 3 0 1960.97 1906.97 22.53 o 6 3 0 6.29 2.00 7.31 o 7 3 0 821.78 731.84 8.94 o 8 3 0 51.65 48.02 6.04 o 9 3 0 3477.18 3454.57 58.88 o 10 3 0 1690.91 1791.41 12.21 o 11 3 0 1925.51 2071.45 12.78 o 12 3 0 1680.53 1826.22 18.11 o 13 3 0 28.22 21.67 7.25 o 14 3 0 0.62 -5.06 7.72 o 15 3 0 578.00 604.31 11.59 o 16 3 0 60.11 52.90 11.73 o 17 3 0 648.33 734.67 11.37 o 18 3 0 426.63 439.12 10.10 o 19 3 0 726.61 733.87 17.07 o 20 3 0 167.92 192.76 12.55 o 21 3 0 761.12 796.37 18.23 o 22 3 0 186.51 152.89 11.65 o 23 3 0 287.83 287.00 14.37 o 24 3 0 132.13 143.01 13.77 o 0 4 0 152.31 154.08 7.18 o 1 4 0 0.55 -0.63 6.30 o 2 4 0 269.69 282.68 6.99 o 3 4 0 14.87 12.38 5.87 o 4 4 0 265.02 283.28 10.54 o 5 4 0 435.89 446.83 8.09 o 6 4 0 135.57 149.99 7.97 o 7 4 0 202.50 213.10 9.16 o 8 4 0 100.40 97.31 7.91 o 9 4 0 536.76 540.47 8.74 o 10 4 0 33.82 49.65 7.88 o 11 4 0 11.49 7.58 7.85 o 12 4 0 208.11 231.10 8.02 o 13 4 0 14.91 14.79 7.34 o 14 4 0 200.77 204.94 10.31 o 15 4 0 0.09 -8.23 8.82 o 16 4 0 78.12 75.72 8.96 o 17 4 0 27.21 12.94 9.34 o 18 4 0 56.97 74.44 10.49 o 19 4 0 1.59 -1.15 11.41 o 20 4 0 53.87 77.87 15.91 o 21 4 0 41.18 29.68 13.06 o 22 4 0 29.01 22.13 15.59 o 23 4 0 0.04 -5.30 15.29 o 1 5 0 946.69 989.46 10.44 o 2 5 0 0.09 -2.99 6.84 o 3 5 0 1276.16 1311.25 16.65 o 4 5 0 149.16 154.66 7.80 o 5 5 0 546.51 546.88 10.09 o 6 5 0 33.34 35.09 6.90 o 7 5 0 269.79 281.51 7.68 o 8 5 0 231.15 216.93 7.55 o 9 5 0 805.49 836.44 8.09 o 10 5 0 820.67 836.06 11.63 o 11 5 0 635.69 677.47 9.21 o 12 5 0 444.32 473.70 9.95 o 13 5 0 581.39 593.56 26.61 o 14 5 0 39.48 41.30 11.53 o 15 5 0 502.97 507.44 10.43 o 16 5 0 70.10 84.35 10.54 o 17 5 0 363.40 353.11 12.22 o 18 5 0 18.57 30.45 12.11 o 19 5 0 502.92 530.54 14.83 o 20 5 0 0.52 4.56 14.02 o 21 5 0 237.00 164.52 33.94 o 0 6 0 2974.68 3217.09 27.60 o 1 6 0 190.67 202.71 11.66 o 2 6 0 1975.83 2100.37 28.67 o 3 6 0 23.86 19.13 9.82 o 4 6 0 589.58 634.74 10.52 o 5 6 0 182.54 183.48 8.90 o 6 6 0 303.50 340.17 9.26 o 7 6 0 36.07 23.90 8.55 o 8 6 0 529.03 558.81 9.42 o 9 6 0 61.02 71.82 8.64 o 10 6 0 494.89 504.02 9.09 o 11 6 0 1.24 8.74 7.56 o 12 6 0 924.78 964.72 18.91 o 13 6 0 0.06 -3.47 12.94 o 14 6 0 793.02 797.67 11.21 o 15 6 0 18.94 16.77 9.62 o 16 6 0 260.78 267.15 12.26 o 17 6 0 3.90 0.47 11.87 o 18 6 0 382.67 350.09 21.94 o 1 7 0 121.22 117.31 10.97 o 2 7 0 111.84 106.26 10.04 o 3 7 0 44.90 39.04 13.64 o 4 7 0 91.45 95.17 10.24 o 5 7 0 156.95 159.29 10.36 o 6 7 0 20.84 19.43 10.81 o 7 7 0 219.74 200.28 10.69 o 8 7 0 0.67 -10.89 10.89 o 9 7 0 111.80 105.48 11.98 o 10 7 0 57.35 69.04 9.70 o 11 7 0 32.70 40.84 12.09 o 12 7 0 31.69 21.35 13.15 o 13 7 0 33.81 35.09 11.32 o 14 7 0 128.57 107.20 11.71 o 15 7 0 83.44 97.56 13.52 o 0 8 0 2564.76 2602.20 29.16 o 1 8 0 14.70 9.51 14.81 o 2 8 0 1498.85 1553.20 18.36 o 3 8 0 15.99 17.82 16.08 o 4 8 0 726.24 687.27 18.03 o 5 8 0 1.35 -16.15 16.15 o 6 8 0 1012.71 973.46 15.35 o 7 8 0 19.35 10.05 13.40 o 8 8 0 1144.13 1092.80 21.23 o 9 8 0 46.81 33.21 15.18 o -26 1 1 0.21 15.53 11.30 o -25 1 1 552.11 547.92 12.64 o -24 1 1 241.40 234.18 10.53 o -23 1 1 265.80 259.99 11.88 o -22 1 1 1.34 13.08 10.19 o -21 1 1 396.78 434.76 16.86 o -20 1 1 3.04 10.45 8.80 o -19 1 1 1253.16 1387.16 12.50 o -18 1 1 32.85 29.17 6.66 o -17 1 1 810.86 867.71 9.59 o -16 1 1 0.35 0.09 6.50 o -15 1 1 1803.05 1913.30 20.03 o -14 1 1 392.41 377.57 12.16 o -13 1 1 3495.31 3579.91 56.07 o -12 1 1 207.60 180.87 6.58 o -11 1 1 2453.40 2227.43 27.14 o -10 1 1 1736.22 1694.29 28.07 o -9 1 1 6746.99 6579.64 30.42 o -8 1 1 1262.11 1132.00 35.87 o -7 1 1 10979.90 10904.90 39.57 o -6 1 1 1550.96 1410.77 12.62 o -5 1 1 5170.97 4576.10 22.22 o -4 1 1 5632.95 5363.95 40.65 o -3 1 1 5345.43 4878.29 152.97 o -2 1 1 7342.34 6440.62 143.25 o -1 1 1 11104.00 11701.10 72.22 o 0 1 1 808.89 795.04 14.80 o 2 1 1 12229.08 10031.21 80.01 o 3 1 1 13982.74 14700.88 69.93 o 4 1 1 2770.98 2314.39 144.06 o 5 1 1 14649.23 14881.36 137.55 o 6 1 1 9030.45 9283.75 88.12 o 7 1 1 12257.43 12288.81 181.10 o 8 1 1 3.47 -2.00 5.91 o 9 1 1 5769.96 5309.28 32.91 o 10 1 1 73.92 52.12 6.03 o 11 1 1 7233.72 6929.64 70.77 o 12 1 1 556.84 548.93 8.17 o 13 1 1 7704.58 8392.45 181.91 o 14 1 1 12.64 2.03 7.15 o 15 1 1 2891.72 3063.44 46.06 o 16 1 1 296.19 312.34 9.95 o 17 1 1 2877.62 2939.25 53.58 o 18 1 1 306.83 327.46 9.65 o 19 1 1 3233.70 3521.41 105.74 o 20 1 1 222.74 224.02 15.71 o 21 1 1 1676.84 1762.14 43.52 o 22 1 1 93.69 115.16 10.90 o 23 1 1 1154.61 1227.56 11.78 o 24 1 1 53.36 59.82 11.45 o 25 1 1 646.88 643.89 22.95 o -25 2 1 0.47 -0.25 11.40 o -24 2 1 521.88 557.47 12.77 o -23 2 1 212.40 203.29 10.09 o -22 2 1 825.21 931.71 17.90 o -21 2 1 286.80 301.66 8.87 o -20 2 1 1127.20 1201.86 28.77 o -19 2 1 75.68 80.07 8.73 o -18 2 1 1082.55 1188.67 24.17 o -17 2 1 265.75 276.84 9.55 o -16 2 1 1912.98 1926.57 47.04 o -15 2 1 177.31 162.75 7.87 o -14 2 1 1321.59 1269.66 75.52 o -13 2 1 995.31 1032.04 14.46 o -12 2 1 202.91 165.44 7.32 o -11 2 1 489.54 430.37 6.82 o -10 2 1 3579.03 3435.24 16.11 o -9 2 1 31.41 17.58 6.67 o -8 2 1 8436.32 8618.30 50.49 o -7 2 1 5685.64 5667.83 134.52 o -6 2 1 5973.87 5799.27 80.80 o -5 2 1 2114.59 1960.66 18.97 o -4 2 1 4072.47 3919.18 58.50 o -3 2 1 0.73 0.75 6.41 o -2 2 1 710.55 606.14 14.64 o -1 2 1 1719.24 1684.34 18.53 o 0 2 1 2580.30 2498.16 37.61 o 1 2 1 2275.86 2362.46 25.45 o 2 2 1 1305.73 1195.17 22.39 o 3 2 1 2145.46 2168.18 29.24 o 4 2 1 223.22 160.91 8.83 o 5 2 1 405.02 439.32 10.36 o 6 2 1 2849.62 2727.15 15.54 o 7 2 1 412.21 343.26 22.24 o 8 2 1 5216.26 5257.76 68.69 o 9 2 1 3141.75 3165.14 17.41 o 10 2 1 1219.40 1049.66 18.92 o 11 2 1 0.22 -4.35 7.54 o 12 2 1 386.35 390.57 9.30 o 13 2 1 39.53 37.92 8.63 o 14 2 1 393.17 375.39 9.21 o 15 2 1 18.00 15.47 7.96 o 16 2 1 84.86 81.03 7.23 o 17 2 1 14.31 32.29 7.95 o 18 2 1 31.25 32.51 7.83 o 19 2 1 233.70 243.16 10.33 o 20 2 1 491.73 482.72 13.91 o 21 2 1 76.35 88.87 21.04 o 22 2 1 610.23 627.99 13.41 o 23 2 1 38.98 35.48 12.82 o 24 2 1 67.82 76.52 20.61 o 25 2 1 7.48 15.49 13.66 o -25 3 1 36.93 36.80 17.91 o -24 3 1 0.60 -12.85 12.85 o -23 3 1 113.16 105.36 15.09 o -22 3 1 23.63 8.93 10.78 o -21 3 1 118.24 115.66 14.61 o -20 3 1 96.21 109.37 11.25 o -19 3 1 308.94 315.08 11.63 o -18 3 1 33.43 44.28 9.30 o -17 3 1 408.59 415.48 42.13 o -16 3 1 2.13 -0.11 7.80 o -15 3 1 132.80 150.21 8.59 o -14 3 1 95.40 93.35 7.96 o -13 3 1 1059.45 1149.22 19.41 o -12 3 1 97.59 108.09 7.84 o -11 3 1 1171.47 1242.11 10.95 o -10 3 1 21.59 19.96 7.43 o -9 3 1 476.14 449.26 7.95 o -8 3 1 428.19 404.36 7.74 o -7 3 1 911.20 789.08 15.22 o -6 3 1 146.88 110.73 7.30 o -5 3 1 1458.55 1398.75 26.24 o -4 3 1 102.74 88.42 6.28 o -3 3 1 3345.34 3362.83 64.03 o -2 3 1 549.51 516.11 12.54 o -1 3 1 1491.19 1407.29 9.75 o 0 3 1 138.04 118.95 6.26 o 1 3 1 1152.36 1092.42 10.35 o 2 3 1 265.06 287.36 7.53 o 3 3 1 3616.61 3756.26 16.90 o 4 3 1 2.78 2.25 7.61 o 5 3 1 1152.97 1121.57 12.25 o 6 3 1 267.75 267.27 8.43 o 7 3 1 401.58 335.67 7.00 o 8 3 1 702.00 690.96 8.42 o 9 3 1 1479.03 1531.79 11.70 o 10 3 1 0.50 0.87 7.76 o 11 3 1 1846.87 1920.60 12.57 o 12 3 1 16.11 16.11 8.27 o 13 3 1 1130.01 1166.94 19.80 o 14 3 1 158.82 170.15 8.33 o 15 3 1 502.71 511.39 20.32 o 16 3 1 36.76 31.64 9.66 o 17 3 1 707.78 775.90 11.39 o 18 3 1 12.03 -3.19 11.10 o 19 3 1 542.60 553.73 10.67 o 20 3 1 1.56 -11.45 11.45 o 21 3 1 144.82 120.18 11.55 o 22 3 1 15.57 23.74 11.71 o 23 3 1 228.51 240.02 14.01 o 24 3 1 60.70 77.65 14.74 o -23 4 1 57.38 51.79 13.09 o -22 4 1 1064.37 1079.49 21.14 o -21 4 1 161.53 136.45 13.49 o -20 4 1 1022.20 1048.81 14.73 o -19 4 1 372.12 360.55 23.13 o -18 4 1 2338.30 2467.94 17.47 o -17 4 1 632.44 664.71 11.10 o -16 4 1 3868.92 4172.14 47.52 o -15 4 1 49.89 59.45 10.12 o -14 4 1 824.96 900.87 11.36 o -13 4 1 248.40 247.75 8.24 o -12 4 1 1045.32 1103.33 12.06 o -11 4 1 2908.84 3120.27 115.33 o -10 4 1 4075.00 4391.40 38.85 o -9 4 1 1098.89 1134.35 20.77 o -8 4 1 4540.73 4873.40 76.80 o -7 4 1 471.45 511.89 9.77 o -6 4 1 6067.45 6536.35 109.31 o -5 4 1 1507.28 1656.87 12.40 o -4 4 1 4748.24 5048.09 73.42 o -3 4 1 809.83 765.45 14.90 o -2 4 1 2996.08 2921.11 41.89 o -1 4 1 1535.60 1513.51 9.80 o 0 4 1 3065.89 2978.50 42.34 o 1 4 1 1519.89 1539.35 14.11 o 2 4 1 2355.02 2287.46 33.67 o 3 4 1 702.78 690.27 8.63 o 4 4 1 2374.21 2505.71 34.05 o 5 4 1 771.76 796.01 16.88 o 6 4 1 906.61 904.19 22.67 o 7 4 1 979.04 1020.54 14.68 o 8 4 1 2827.67 2965.05 39.93 o 9 4 1 496.30 513.02 8.56 o 10 4 1 4328.03 4553.18 35.76 o 11 4 1 3.41 5.20 7.47 o 12 4 1 403.66 442.53 8.69 o 13 4 1 40.50 39.56 7.45 o 14 4 1 190.54 211.12 9.21 o 15 4 1 64.88 61.53 9.22 o 16 4 1 555.82 565.13 10.74 o 17 4 1 36.34 32.39 12.95 o 18 4 1 281.79 312.32 12.09 o 19 4 1 59.78 59.09 11.07 o 20 4 1 375.34 359.53 19.53 o 21 4 1 0.05 0.08 13.81 o 22 4 1 238.78 175.37 23.47 o 23 4 1 13.91 19.72 18.46 o -21 5 1 34.80 25.24 13.73 o -20 5 1 14.27 6.79 13.62 o -19 5 1 1.22 0.17 14.66 o -18 5 1 24.67 29.71 11.26 o -17 5 1 0.32 -1.51 12.01 o -16 5 1 104.86 104.97 11.66 o -15 5 1 15.90 16.74 9.16 o -14 5 1 1.48 -2.62 8.86 o -13 5 1 0.90 0.41 8.71 o -12 5 1 2.44 2.39 7.68 o -11 5 1 289.83 307.01 8.52 o -10 5 1 23.99 27.69 6.32 o -9 5 1 69.72 60.77 6.27 o -8 5 1 145.09 129.34 7.26 o -7 5 1 21.25 24.27 6.94 o -6 5 1 174.01 170.62 7.83 o -5 5 1 516.83 533.32 8.44 o -4 5 1 2.16 2.99 6.85 o -3 5 1 46.26 38.88 7.40 o -2 5 1 12.82 21.70 6.79 o -1 5 1 247.08 260.75 9.05 o 0 5 1 0.55 -4.92 7.26 o 1 5 1 100.84 103.19 6.76 o 2 5 1 33.45 35.29 6.93 o 3 5 1 405.07 422.66 11.14 o 4 5 1 80.81 79.61 7.66 o 5 5 1 1217.92 1227.60 12.56 o 6 5 1 185.76 204.23 7.97 o 7 5 1 148.89 155.56 8.53 o 8 5 1 65.73 69.08 7.19 o 9 5 1 19.55 22.37 6.21 o 10 5 1 28.03 22.98 9.46 o 11 5 1 1044.83 1130.06 17.24 o 12 5 1 0.30 7.35 9.83 o 13 5 1 146.47 165.92 10.01 o 14 5 1 33.50 29.59 8.49 o 15 5 1 131.94 149.06 11.31 o 16 5 1 0.18 -11.76 11.76 o 17 5 1 29.77 20.13 12.57 o 18 5 1 2.17 -0.74 10.84 o 19 5 1 154.91 165.63 17.77 o 20 5 1 18.26 5.32 14.22 o 21 5 1 102.77 90.94 16.62 o -19 6 1 65.02 57.20 14.16 o -18 6 1 501.82 471.43 14.25 o -17 6 1 103.01 105.01 13.34 o -16 6 1 217.10 201.44 13.22 o -15 6 1 230.59 209.26 10.37 o -14 6 1 755.43 739.87 14.78 o -13 6 1 124.53 137.94 10.40 o -12 6 1 1073.08 1187.52 11.52 o -11 6 1 43.28 41.76 7.59 o -10 6 1 605.24 615.24 9.47 o -9 6 1 219.26 218.19 8.06 o -8 6 1 1331.00 1383.35 11.65 o -7 6 1 729.82 762.86 18.07 o -6 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