#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013714.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_2013714_Fobs loop_ _publ_author_name 'Bernhardt, Paul V.' 'Macpherson, Brendan P.' _publ_section_title ; Geometric isomers of chloro(6-methyl-1,4,8,11-tetraazacyclotetradecane-6-amine)cobalt(III) tetrachlorozincate(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m467 _journal_page_last m470 _journal_volume 59 _journal_year 2003 _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 99.165 _cell_angle_gamma 90.000 _cell_length_a 11.9431 _cell_length_b 12.1670 _cell_length_c 13.9670 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file ta1423IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1856bm40 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 319.03 _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 1 0 0 1201.45 1386.33 16.49 o 2 0 0 83476.01 79552.78 239.13 o 3 0 0 8023.59 8504.61 89.19 o 4 0 0 333.36 318.06 21.04 o 5 0 0 488.15 522.69 24.40 o 6 0 0 5110.15 5275.39 63.44 o 7 0 0 29.87 54.52 38.87 o 8 0 0 1040.13 1095.53 38.71 o 9 0 0 12.72 89.19 51.66 o 10 0 0 98.69 131.26 32.14 o 11 0 0 297.33 313.68 34.83 o 12 0 0 815.73 834.86 50.15 o 13 0 0 11173.76 11519.09 170.30 o 14 0 0 87.31 45.61 75.06 o 1 1 0 360.30 442.25 16.83 o 2 1 0 822.33 790.94 20.87 o 3 1 0 5756.47 6370.25 65.46 o 4 1 0 108.81 154.15 19.52 o 5 1 0 7610.06 8210.62 84.48 o 6 1 0 509.01 476.92 26.76 o 7 1 0 764.27 807.43 34.16 o 8 1 0 2205.95 2238.02 51.16 o 9 1 0 14.42 -3.53 47.12 o 10 1 0 603.92 592.19 43.25 o 11 1 0 5.16 -51.66 51.66 o 12 1 0 206.60 98.78 70.85 o 13 1 0 1.71 -29.28 63.11 o 0 2 0 101778.95 72438.70 240.65 o 1 2 0 2267.89 2436.26 31.64 o 2 2 0 33731.24 32818.40 190.33 o 3 2 0 6433.66 7249.71 74.55 o 4 2 0 930.18 947.95 29.11 o 5 2 0 68.98 75.90 38.03 o 6 2 0 2780.27 3102.50 52.17 o 7 2 0 3955.01 4160.67 63.44 o 8 2 0 210.54 230.21 28.94 o 9 2 0 1842.93 1969.44 58.39 o 10 2 0 6198.46 6230.41 102.82 o 11 2 0 3272.42 3025.09 76.74 o 12 2 0 2185.54 2068.39 69.33 o 13 2 0 6026.41 6361.17 130.08 o 1 3 0 2227.07 2293.22 36.69 o 2 3 0 5264.92 5889.97 56.71 o 3 3 0 1485.78 1739.73 36.18 o 4 3 0 939.84 1104.79 30.96 o 5 3 0 24496.59 26521.35 247.04 o 6 3 0 3181.93 3501.50 57.39 o 7 3 0 73.84 79.60 22.89 o 8 3 0 2918.91 2999.34 62.60 o 9 3 0 306.06 367.70 38.03 o 10 3 0 0.83 8.58 59.74 o 11 3 0 886.19 911.09 47.96 o 12 3 0 258.11 228.19 39.21 o 13 3 0 109.23 124.53 43.42 o 0 4 0 418.06 374.43 24.23 o 1 4 0 349.18 332.53 24.40 o 2 4 0 6668.64 6181.44 63.78 o 3 4 0 14322.26 15749.44 158.69 o 4 4 0 1381.72 1466.27 37.53 o 5 4 0 2049.88 2408.66 47.79 o 6 4 0 662.78 679.87 35.00 o 7 4 0 2943.02 3047.64 59.91 o 8 4 0 622.31 619.46 40.39 o 9 4 0 1163.14 1175.13 51.16 o 10 4 0 10193.71 10913.44 138.50 o 11 4 0 7010.63 6858.11 113.42 o 12 4 0 1941.58 1832.12 73.20 o 13 4 0 2484.07 2682.80 93.23 o 1 5 0 179.06 194.37 22.89 o 2 5 0 9598.04 9144.26 95.08 o 3 5 0 0.94 -14.14 40.22 o 4 5 0 228.94 162.23 24.23 o 5 5 0 168.25 70.51 46.95 o 6 5 0 582.55 595.22 36.01 o 7 5 0 2590.10 2596.13 61.59 o 8 5 0 74.52 88.69 59.74 o 9 5 0 1389.63 1410.90 57.55 o 10 5 0 425.97 397.99 43.08 o 11 5 0 360.30 406.74 39.88 o 12 5 0 36.22 56.54 58.06 o 13 5 0 4.07 66.47 66.47 o 0 6 0 24896.36 22888.75 209.35 o 1 6 0 165.67 175.02 24.23 o 2 6 0 20118.47 17671.59 169.29 o 3 6 0 695.32 742.81 33.49 o 4 6 0 2687.66 2699.96 55.70 o 5 6 0 216.16 245.86 29.62 o 6 6 0 617.98 644.03 38.20 o 7 6 0 2616.37 2881.54 70.68 o 8 6 0 288.99 327.48 40.05 o 9 6 0 145.26 78.42 69.50 o 10 6 0 262.84 326.64 42.07 o 11 6 0 3493.46 3706.30 96.60 o 12 6 0 435.73 540.19 49.81 o 1 7 0 3165.37 2568.53 53.85 o 2 7 0 2689.92 2567.52 53.35 o 3 7 0 5.69 12.62 44.93 o 4 7 0 4798.19 4825.90 77.24 o 5 7 0 1888.10 1928.54 53.35 o 6 7 0 314.67 325.46 40.05 o 7 7 0 72.51 47.46 61.59 o 8 7 0 99.48 72.70 55.20 o 9 7 0 1320.95 1308.25 57.89 o 10 7 0 98.37 -10.94 75.22 o 11 7 0 1.67 -61.59 61.59 o 12 7 0 64.30 -76.06 76.06 o 0 8 0 11964.37 10583.60 108.71 o 1 8 0 986.34 751.06 38.87 o 2 8 0 13394.63 11860.04 116.96 o 3 8 0 1.33 36.35 50.15 o 4 8 0 8742.72 8654.38 107.20 o 5 8 0 13.54 52.50 58.73 o 6 8 0 35.81 101.81 72.53 o 7 8 0 210.86 232.06 39.38 o 8 8 0 70.65 -39.55 64.96 o 9 8 0 1877.78 1951.77 67.65 o 10 8 0 36.55 24.40 40.39 o 11 8 0 1170.11 1220.40 66.98 o 1 9 0 2.46 -58.06 58.06 o 2 9 0 385.61 342.96 37.53 o 3 9 0 214.25 191.51 37.53 o 4 9 0 786.78 864.48 48.63 o 5 9 0 1348.66 1292.26 55.87 o 6 9 0 590.60 568.47 50.99 o 7 9 0 97.54 -69.84 69.84 o 8 9 0 7.41 -59.24 60.75 o 9 9 0 2.76 46.28 63.78 o 10 9 0 1.06 18.17 61.76 o 0 10 0 2350.13 2080.17 65.97 o 1 10 0 1314.47 1213.00 53.18 o 2 10 0 3868.76 3353.07 81.79 o 3 10 0 509.36 490.38 43.25 o 4 10 0 5427.12 5269.50 100.47 o 5 10 0 19.15 35.34 60.92 o 6 10 0 0.33 -10.94 66.47 o 7 10 0 32.69 5.72 58.23 o 8 10 0 935.95 949.63 60.92 o 9 10 0 1784.81 1917.10 80.10 o 10 10 0 377.69 361.48 56.88 o 1 11 0 3.11 107.37 54.19 o 2 11 0 401.53 398.16 43.25 o 3 11 0 1.21 62.43 34.33 o 4 11 0 491.41 522.86 46.28 o 5 11 0 229.89 187.81 41.73 o 6 11 0 1124.28 1187.75 63.61 o 7 11 0 380.82 454.54 55.20 o 8 11 0 84.82 121.84 63.28 o 9 11 0 249.87 162.73 88.01 o 0 12 0 1700.14 1744.27 67.48 o 1 12 0 53.63 -16.32 67.48 o 2 12 0 2989.55 2840.98 83.97 o 3 12 0 144.62 175.69 37.86 o 4 12 0 227.73 164.58 41.73 o 5 12 0 15.09 91.38 40.72 o 6 12 0 1564.62 1548.89 76.40 o 7 12 0 101.06 124.70 45.94 o 1 13 0 1215.17 1101.93 67.65 o 2 13 0 99.91 125.54 71.18 o 3 13 0 117.02 98.78 47.12 o 4 13 0 4.06 94.41 62.43 o 5 13 0 511.35 471.87 60.41 o 6 13 0 2.58 14.64 76.74 o 0 14 0 694.32 713.53 61.26 o 1 14 0 223.00 251.59 48.80 o 2 14 0 2088.22 2049.54 87.00 o 3 14 0 238.08 286.76 48.63 o -14 1 1 5.19 103.83 64.96 o -13 1 1 439.35 434.51 48.47 o -12 1 1 1186.57 1242.45 56.54 o -11 1 1 1171.13 1193.48 51.16 o -10 1 1 531.86 550.80 42.41 o -9 1 1 2950.03 3080.12 68.32 o -8 1 1 7796.37 7768.70 89.53 o -7 1 1 4182.86 4335.02 62.27 o -6 1 1 30797.04 31180.65 270.27 o -5 1 1 1717.87 1928.88 38.37 o -4 1 1 67.64 45.61 19.02 o -3 1 1 7973.27 8429.89 80.94 o -2 1 1 5245.10 5370.14 56.04 o -1 1 1 1660.70 1599.21 22.89 o 0 1 1 12352.87 10603.52 251.42 o 1 1 1 244.41 177.04 16.83 o 2 1 1 28576.67 29131.11 161.72 o 3 1 1 652.03 907.73 26.59 o 4 1 1 10112.23 10524.70 103.33 o 5 1 1 9833.10 10281.02 104.17 o 6 1 1 11337.51 11248.49 110.39 o 7 1 1 34914.05 34568.56 315.53 o 8 1 1 1943.67 1939.99 49.31 o 9 1 1 1070.50 1195.33 48.63 o 10 1 1 1068.03 1139.62 49.14 o 11 1 1 779.04 765.36 44.76 o 12 1 1 19.72 40.22 55.37 o 13 1 1 65.14 0.00 70.17 o -13 2 1 352.98 342.29 53.35 o -12 2 1 599.73 566.78 43.42 o -11 2 1 390.71 428.28 37.53 o -10 2 1 168.01 204.80 33.49 o -9 2 1 1418.71 1488.31 52.17 o -8 2 1 741.14 731.37 36.69 o -7 2 1 45.02 88.69 22.21 o -6 2 1 1373.01 1463.24 38.03 o -5 2 1 9277.95 10082.95 104.34 o -4 2 1 1804.23 1728.62 34.50 o -3 2 1 10924.68 12550.18 116.96 o -2 2 1 6764.78 7300.53 74.38 o -1 2 1 9.90 58.23 34.50 o 0 2 1 7.00 -11.22 56.38 o 1 2 1 630.24 580.25 24.06 o 2 2 1 3926.29 4297.99 45.10 o 3 2 1 3370.55 3740.13 44.76 o 4 2 1 95.87 118.81 20.19 o 5 2 1 472.24 509.06 26.08 o 6 2 1 2675.66 2682.80 49.98 o 7 2 1 1621.84 1625.29 43.25 o 8 2 1 39.59 19.52 44.60 o 9 2 1 5.04 21.37 28.27 o 10 2 1 885.23 957.54 49.14 o 11 2 1 368.89 374.94 38.03 o 12 2 1 1134.68 1089.14 57.39 o 13 2 1 247.82 223.31 48.47 o -13 3 1 523.06 573.68 52.17 o -12 3 1 434.38 428.62 43.59 o -11 3 1 1727.93 1602.24 61.26 o -10 3 1 3971.67 4201.40 85.83 o -9 3 1 2438.15 2534.20 67.65 o -8 3 1 14948.59 15383.59 154.32 o -7 3 1 3972.69 4064.08 64.62 o -6 3 1 24514.25 24910.87 225.33 o -5 3 1 2707.51 2692.39 47.29 o -4 3 1 16771.67 18432.24 166.43 o -3 3 1 9519.30 10874.57 109.05 o -2 3 1 1337.08 1411.74 31.47 o -1 3 1 3955.67 3463.13 42.74 o 0 3 1 22218.10 20141.35 115.72 o 1 3 1 885.06 833.85 28.78 o 2 3 1 3317.88 3277.01 43.59 o 3 3 1 68.53 133.45 20.70 o 4 3 1 23249.31 25046.67 226.68 o 5 3 1 15454.39 15858.83 151.46 o 6 3 1 9052.65 9464.17 91.21 o 7 3 1 5201.57 5170.55 73.37 o 8 3 1 6840.90 6799.88 89.19 o 9 3 1 10.56 43.25 56.71 o 10 3 1 44.56 22.21 61.26 o 11 3 1 924.22 861.45 50.99 o 12 3 1 83.00 105.35 62.43 o 13 3 1 119.00 99.79 69.33 o -13 4 1 97.06 113.59 69.17 o -12 4 1 1748.46 1614.19 70.01 o -11 4 1 12.14 -28.78 56.54 o -10 4 1 11.18 -36.35 60.58 o -9 4 1 1560.33 1661.48 56.71 o -8 4 1 339.51 283.73 34.67 o -7 4 1 1.76 -3.20 45.10 o -6 4 1 449.48 572.00 30.80 o -5 4 1 2550.84 2828.03 50.15 o -4 4 1 2139.57 2501.89 45.77 o -3 4 1 454.65 468.34 26.42 o -2 4 1 3085.83 3044.10 45.10 o -1 4 1 4695.24 4500.95 52.84 o 0 4 1 452.64 398.98 17.90 o 1 4 1 13023.67 12126.60 117.63 o 2 4 1 2930.21 3057.40 45.77 o 3 4 1 731.30 754.25 30.46 o 4 4 1 9912.73 11087.28 108.71 o 5 4 1 707.34 678.36 31.97 o 6 4 1 1167.45 1247.83 42.07 o 7 4 1 63.56 15.99 52.67 o 8 4 1 1.84 -25.58 51.83 o 9 4 1 0.14 73.37 49.98 o 10 4 1 67.62 78.93 57.89 o 11 4 1 236.61 280.53 38.37 o 12 4 1 445.99 435.02 47.96 o 13 4 1 2.07 -63.28 63.28 o -13 5 1 25.26 78.93 68.32 o -12 5 1 126.17 170.14 40.22 o -11 5 1 674.93 557.36 49.48 o -10 5 1 2991.64 3131.78 80.61 o -9 5 1 968.46 968.98 48.97 o -8 5 1 11675.91 12128.96 131.77 o -7 5 1 297.92 350.03 32.48 o -6 5 1 23241.56 24156.95 246.54 o -5 5 1 527.26 575.87 31.47 o -4 5 1 26161.50 26659.01 233.58 o -3 5 1 195.45 193.02 24.23 o -2 5 1 559.87 521.01 27.43 o -1 5 1 9105.04 8514.37 86.83 o 0 5 1 260.81 236.56 19.94 o 1 5 1 111.08 107.87 23.39 o 2 5 1 7156.96 6642.54 69.84 o 3 5 1 1731.17 1817.64 42.91 o 4 5 1 22456.15 23597.57 222.14 o 5 5 1 5734.86 6160.57 77.24 o 6 5 1 8715.31 9532.16 101.31 o 7 5 1 2655.17 2899.55 61.59 o 8 5 1 2042.43 2161.28 63.11 o 9 5 1 2943.45 3016.00 75.39 o 10 5 1 5.21 -19.69 66.47 o 11 5 1 113.97 113.93 36.35 o 12 5 1 76.96 98.61 39.88 o -12 6 1 319.59 316.88 46.61 o -11 6 1 214.49 193.70 39.72 o -10 6 1 78.18 77.24 62.43 o -9 6 1 615.65 648.91 44.93 o -8 6 1 2965.28 3162.74 74.89 o -7 6 1 19.11 -59.40 59.40 o -6 6 1 3825.55 3918.51 71.69 o -5 6 1 831.86 925.40 37.70 o -4 6 1 43.18 66.64 22.72 o -3 6 1 328.58 289.28 26.76 o -2 6 1 9142.36 8389.50 83.81 o -1 6 1 990.51 850.01 33.32 o 0 6 1 17.57 -6.10 27.31 o 1 6 1 24.01 33.49 41.06 o 2 6 1 2945.68 2650.32 51.16 o 3 6 1 571.70 530.27 30.29 o 4 6 1 2152.64 2336.63 53.01 o 5 6 1 10049.52 10593.53 106.69 o 6 6 1 2629.18 2967.70 63.95 o 7 6 1 17.68 -62.94 62.94 o 8 6 1 1174.15 1326.08 55.03 o 9 6 1 961.08 973.02 51.50 o 10 6 1 36.14 -68.66 68.66 o 11 6 1 821.86 915.81 58.90 o 12 6 1 80.98 84.48 77.24 o -12 7 1 15.00 33.32 58.23 o -11 7 1 179.05 171.48 45.61 o -10 7 1 599.40 638.98 53.18 o -9 7 1 1808.55 1974.49 67.31 o -8 7 1 2921.05 3088.36 77.92 o -7 7 1 455.57 573.18 44.76 o -6 7 1 12240.56 13064.79 139.34 o -5 7 1 9.92 -21.37 50.99 o -4 7 1 12553.11 12742.19 125.54 o -3 7 1 3278.46 3285.42 61.76 o -2 7 1 259.06 241.99 27.94 o -1 7 1 1741.24 1659.29 44.26 o 0 7 1 6447.87 5861.05 53.60 o 1 7 1 3126.43 2800.76 55.03 o 2 7 1 5255.44 4726.62 70.17 o 3 7 1 5200.33 4884.30 75.73 o 4 7 1 7024.71 6868.21 90.54 o 5 7 1 4313.08 4268.21 74.72 o 6 7 1 5761.33 6001.71 100.30 o 7 7 1 6597.47 7253.08 111.91 o 8 7 1 353.98 338.08 42.74 o 9 7 1 3941.86 4288.40 94.07 o 10 7 1 463.24 569.48 48.47 o 11 7 1 649.40 630.73 55.20 o 12 7 1 168.63 247.04 47.12 o -11 8 1 10.54 -18.34 58.73 o -10 8 1 2.65 8.92 41.40 o -9 8 1 1536.73 1513.22 62.60 o -8 8 1 319.95 374.77 42.07 o -7 8 1 213.67 202.45 36.85 o -6 8 1 4877.28 5225.24 96.43 o -5 8 1 704.87 704.61 44.60 o -4 8 1 1342.37 1414.27 49.64 o -3 8 1 183.21 240.65 29.95 o -2 8 1 2571.82 2320.82 56.88 o -1 8 1 144.23 -16.66 58.23 o 0 8 1 1718.92 1553.89 34.09 o 1 8 1 316.52 323.95 31.64 o 2 8 1 173.54 157.85 31.47 o 3 8 1 68.72 84.82 30.63 o 4 8 1 1915.13 1974.82 62.60 o 5 8 1 1194.41 1209.29 53.18 o 6 8 1 287.13 231.56 41.57 o 7 8 1 821.89 816.69 52.00 o 8 8 1 178.74 209.18 36.52 o 9 8 1 573.77 689.46 49.81 o 10 8 1 42.20 79.77 65.97 o 11 8 1 444.13 491.56 53.01 o -11 9 1 82.83 19.35 68.16 o -10 9 1 2487.07 2583.34 87.51 o -9 9 1 1436.27 1580.19 70.17 o -8 9 1 2811.48 2950.20 82.12 o -7 9 1 2565.92 2874.64 79.60 o -6 9 1 1833.59 1932.08 65.97 o -5 9 1 34.97 90.37 56.88 o -4 9 1 3773.23 3879.47 83.97 o -3 9 1 340.57 389.58 38.71 o -2 9 1 536.32 475.74 40.72 o -1 9 1 1365.52 1264.83 52.50 o 0 9 1 2555.81 2319.41 42.96 o 1 9 1 137.93 57.89 60.92 o 2 9 1 25.67 43.59 55.70 o 3 9 1 9904.77 9345.19 122.34 o 4 9 1 2426.24 2277.74 70.51 o 5 9 1 5036.52 5323.35 98.45 o 6 9 1 5498.96 5575.28 104.50 o 7 9 1 3010.54 3157.53 84.48 o 8 9 1 290.90 348.69 43.92 o 9 9 1 1556.39 1725.09 75.90 o 10 9 1 1096.99 1173.62 66.14 o -10 10 1 31.43 -19.18 67.65 o -9 10 1 787.07 793.97 63.78 o -8 10 1 42.98 40.72 59.24 o -7 10 1 444.79 496.61 46.45 o -6 10 1 1312.46 1308.92 60.25 o -5 10 1 1899.77 1742.76 66.81 o -4 10 1 195.59 231.22 37.02 o -3 10 1 158.63 64.96 66.81 o -2 10 1 91.69 108.38 59.40 o -1 10 1 483.21 429.80 42.58 o 0 10 1 85.16 12.63 42.95 o 1 10 1 2185.48 1906.16 64.45 o 2 10 1 2077.67 1919.29 64.96 o 3 10 1 240.95 252.60 41.57 o 4 10 1 131.64 94.58 71.18 o 5 10 1 279.06 349.86 40.89 o 6 10 1 181.30 102.99 39.21 o 7 10 1 23.29 119.82 38.20 o 8 10 1 150.05 124.36 74.72 o 9 10 1 361.36 448.48 49.81 o -9 11 1 194.66 154.32 48.63 o -8 11 1 2259.69 2111.97 84.82 o -7 11 1 31.10 61.26 44.09 o -6 11 1 2869.49 3229.72 91.72 o -5 11 1 202.25 176.19 38.20 o -4 11 1 3740.61 3810.14 94.07 o -3 11 1 14.35 88.52 56.71 o -2 11 1 1347.50 1219.22 58.06 o -1 11 1 1247.35 1060.03 57.22 o 0 11 1 455.07 487.25 30.04 o 1 11 1 96.91 24.57 66.81 o 2 11 1 1156.53 1030.24 55.87 o 3 11 1 2033.03 1874.19 69.17 o 4 11 1 1584.72 1455.16 66.14 o 5 11 1 1106.86 1028.05 61.59 o 6 11 1 1549.06 1694.12 69.50 o 7 11 1 701.76 702.76 63.61 o 8 11 1 387.25 403.38 53.68 o -7 12 1 175.84 158.69 84.31 o -6 12 1 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