#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017695.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_2017695_Fobs loop_ _publ_author_name 'Vibenholt, Johan' 'Magnussen, Magnus' 'Anthon, Christian' 'Bendix, Jesper' _publ_section_title ; Synthesis and molecular structure of Cr(salen)(\m-N)RhCl(COD): the first example of a heterobimetallic nitride-bridged complex containing chromium ; _journal_coeditor_code EG3042 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m177 _journal_page_last m179 _journal_volume 66 _journal_year 2010 _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 90.00 _cell_angle_beta 107.259(10) _cell_angle_gamma 90.00 _cell_length_a 12.6140(13) _cell_length_b 15.1085(14) _cell_length_c 12.6704(17) _exptl_crystal_F_000 1172.00 _reflns_d_resolution_high 0.6356 _[local]_cod_data_source_file eg3042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title kcd269 _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.62 _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 2126.94 1701.78 357.67 o 2 0 0 35049.94 32285.40 1167.42 o 3 0 0 3222.76 3272.45 33.97 o 4 0 0 133.67 233.59 22.11 o 5 0 0 5326.60 4971.02 44.06 o 6 0 0 2516.67 2565.04 31.31 o 7 0 0 12323.85 11856.04 231.50 o 8 0 0 39.81 77.27 14.26 o 9 0 0 2676.66 2667.46 61.27 o 10 0 0 2475.09 2429.67 48.49 o 11 0 0 1091.89 970.39 37.78 o 12 0 0 1024.86 986.47 34.55 o 13 0 0 48.41 17.55 24.45 o 14 0 0 6289.35 6417.49 131.69 o 15 0 0 91.19 84.49 37.56 o 16 0 0 557.18 662.76 53.76 o 17 0 0 653.94 629.73 58.94 o 18 0 0 558.06 598.12 117.03 o 1 1 0 1456.34 1560.01 25.07 o 2 1 0 7750.54 7949.13 59.07 o 3 1 0 969.50 991.50 11.45 o 4 1 0 3304.09 3332.43 22.60 o 5 1 0 3588.64 3572.26 23.47 o 6 1 0 529.34 544.92 7.29 o 7 1 0 580.39 582.15 10.93 o 8 1 0 21.86 23.74 12.03 o 9 1 0 1736.44 1782.54 31.74 o 10 1 0 527.48 513.62 26.55 o 11 1 0 2017.30 2062.06 35.58 o 12 1 0 6331.75 6282.64 71.29 o 13 1 0 312.03 289.03 20.23 o 14 1 0 156.56 154.60 22.65 o 15 1 0 70.27 97.12 23.28 o 16 1 0 368.70 426.70 49.51 o 17 1 0 60.59 -4.12 37.12 o 18 1 0 288.17 230.99 54.69 o 0 2 0 9522.03 9698.27 68.97 o 1 2 0 2506.52 2652.21 16.12 o 2 2 0 6028.98 5791.54 31.67 o 3 2 0 9611.49 8827.43 50.32 o 4 2 0 730.75 678.58 6.77 o 5 2 0 7921.63 7585.95 47.10 o 6 2 0 493.07 504.11 10.75 o 7 2 0 979.80 885.38 16.48 o 8 2 0 1272.55 1266.41 15.49 o 9 2 0 3101.59 3070.45 35.16 o 10 2 0 6006.50 6105.81 76.74 o 11 2 0 5987.55 5892.38 95.45 o 12 2 0 8229.35 8072.98 106.36 o 13 2 0 793.30 736.84 28.82 o 14 2 0 3901.67 3854.47 59.09 o 15 2 0 1289.21 1235.09 55.99 o 16 2 0 1205.23 1268.09 38.79 o 17 2 0 1712.64 1754.50 53.06 o 18 2 0 15.77 -46.85 45.49 o 1 3 0 58058.78 57814.28 542.83 o 2 3 0 2761.28 2669.34 18.41 o 3 3 0 1938.10 1744.08 13.97 o 4 3 0 17416.00 17431.19 97.86 o 5 3 0 1460.91 1557.11 14.61 o 6 3 0 3852.65 3531.46 29.57 o 7 3 0 38.38 32.01 6.08 o 8 3 0 3649.78 3624.63 45.08 o 9 3 0 1389.23 1381.51 18.47 o 10 3 0 800.13 792.73 14.46 o 11 3 0 1695.90 1758.72 26.18 o 12 3 0 1503.05 1512.35 29.11 o 13 3 0 805.33 839.88 30.98 o 14 3 0 1598.64 1554.22 51.93 o 15 3 0 417.49 424.31 28.63 o 16 3 0 774.85 823.44 37.42 o 17 3 0 52.55 26.87 33.11 o 18 3 0 1242.71 1179.16 59.39 o 0 4 0 1428.89 1764.11 18.59 o 1 4 0 7914.93 8042.84 52.67 o 2 4 0 92893.30 95211.20 996.09 o 3 4 0 8176.21 8011.91 43.69 o 4 4 0 3921.82 4046.65 25.78 o 5 4 0 2391.05 2684.01 21.60 o 6 4 0 1019.00 1026.99 11.76 o 7 4 0 1270.31 1090.15 13.49 o 8 4 0 727.16 793.43 18.83 o 9 4 0 336.20 339.45 11.12 o 10 4 0 99.13 93.73 9.52 o 11 4 0 1443.20 1454.07 28.82 o 12 4 0 1197.28 1144.30 23.49 o 13 4 0 429.95 424.31 19.83 o 14 4 0 50.33 22.05 19.67 o 15 4 0 469.40 420.58 29.61 o 16 4 0 16.47 140.29 31.62 o 17 4 0 1210.14 1158.19 43.98 o 18 4 0 40.12 -28.61 52.43 o 1 5 0 63071.83 63092.36 461.22 o 2 5 0 530.75 705.24 8.81 o 3 5 0 582.89 801.35 8.35 o 4 5 0 11497.88 11643.53 89.49 o 5 5 0 3868.07 3824.60 39.36 o 6 5 0 22987.98 23654.99 203.34 o 7 5 0 147.79 131.25 5.98 o 8 5 0 11758.69 11463.64 180.78 o 9 5 0 521.59 490.88 13.04 o 10 5 0 5729.56 5544.64 59.64 o 11 5 0 3841.71 3755.22 39.27 o 12 5 0 222.09 239.41 13.49 o 13 5 0 6615.54 6537.67 121.04 o 14 5 0 6.11 6.47 25.14 o 15 5 0 3488.30 3560.41 68.79 o 16 5 0 442.79 495.14 35.45 o 17 5 0 237.85 229.52 40.00 o 18 5 0 880.25 814.65 59.45 o 0 6 0 4389.47 4279.61 36.99 o 1 6 0 12.52 19.19 3.66 o 2 6 0 1380.87 1471.22 14.98 o 3 6 0 280.43 159.08 5.50 o 4 6 0 18530.36 19977.53 158.05 o 5 6 0 841.88 952.10 9.94 o 6 6 0 3539.49 3662.04 52.72 o 7 6 0 1575.56 1555.90 17.28 o 8 6 0 29.61 38.52 7.11 o 9 6 0 2.05 5.82 9.91 o 10 6 0 1629.21 1684.11 25.04 o 11 6 0 730.21 700.96 19.28 o 12 6 0 76.70 68.02 12.70 o 13 6 0 1.69 -2.99 23.18 o 14 6 0 1414.91 1397.38 36.65 o 15 6 0 770.07 662.43 35.45 o 16 6 0 57.61 7.41 35.17 o 17 6 0 1.60 -7.02 44.26 o 18 6 0 56.96 16.49 49.45 o 1 7 0 12121.14 12358.70 74.66 o 2 7 0 18192.22 18134.07 113.93 o 3 7 0 22426.76 23559.07 164.78 o 4 7 0 6780.76 6347.22 53.14 o 5 7 0 1648.17 1528.19 14.43 o 6 7 0 5071.69 5291.01 69.28 o 7 7 0 104.72 122.78 7.50 o 8 7 0 336.33 314.72 12.65 o 9 7 0 694.16 705.92 13.88 o 10 7 0 3265.65 3265.15 36.81 o 11 7 0 3544.07 3414.77 50.75 o 12 7 0 1032.43 1043.27 22.82 o 13 7 0 2563.01 2524.43 44.35 o 14 7 0 0.89 -1.58 8.78 o 15 7 0 698.66 739.69 40.32 o 16 7 0 3891.48 3863.72 73.24 o 17 7 0 217.70 200.16 42.22 o 18 7 0 1376.79 1332.73 92.54 o 0 8 0 2324.65 2315.30 30.48 o 1 8 0 6.89 15.49 4.83 o 2 8 0 9228.72 9903.31 111.18 o 3 8 0 563.65 544.57 8.91 o 4 8 0 2468.16 3014.61 40.54 o 5 8 0 6942.41 7028.57 67.18 o 6 8 0 27.47 29.66 5.79 o 7 8 0 2207.66 2029.02 30.82 o 8 8 0 4106.38 3886.01 58.18 o 9 8 0 2565.95 2458.83 37.15 o 10 8 0 2208.10 2122.07 32.55 o 11 8 0 122.33 112.14 14.81 o 12 8 0 3496.26 3535.45 78.01 o 13 8 0 47.33 31.69 31.73 o 14 8 0 387.27 435.82 40.41 o 15 8 0 21.00 83.72 38.17 o 16 8 0 541.32 543.00 39.29 o 17 8 0 69.41 75.86 38.33 o 1 9 0 2620.95 2550.86 26.26 o 2 9 0 7523.65 7557.66 66.95 o 3 9 0 3852.84 3958.83 41.47 o 4 9 0 1895.45 1723.13 21.70 o 5 9 0 33.79 7.11 8.31 o 6 9 0 1269.39 1259.41 21.43 o 7 9 0 2667.80 2744.82 40.25 o 8 9 0 1360.46 1426.33 19.99 o 9 9 0 1425.81 1460.14 35.73 o 10 9 0 527.52 542.49 16.89 o 11 9 0 963.18 968.94 22.37 o 12 9 0 1186.28 1195.62 32.74 o 13 9 0 1238.18 1208.10 41.22 o 14 9 0 0.18 9.98 31.19 o 15 9 0 267.53 343.04 47.72 o 16 9 0 637.57 590.84 40.94 o 17 9 0 18.97 -42.23 40.95 o 0 10 0 21818.19 21647.24 332.47 o 1 10 0 17.07 48.60 8.05 o 2 10 0 8324.32 8368.87 67.38 o 3 10 0 399.05 419.59 9.84 o 4 10 0 577.98 531.70 11.16 o 5 10 0 5391.83 5083.68 62.52 o 6 10 0 4087.91 4087.04 53.61 o 7 10 0 19530.55 20003.89 187.72 o 8 10 0 553.58 548.78 15.01 o 9 10 0 2840.13 2833.94 50.24 o 10 10 0 320.74 295.41 20.93 o 11 10 0 40.18 25.04 27.61 o 12 10 0 2902.80 2950.53 96.54 o 13 10 0 578.54 649.49 41.20 o 14 10 0 4441.21 4392.04 65.83 o 15 10 0 119.85 131.97 35.19 o 16 10 0 421.25 464.01 42.42 o 17 10 0 690.13 734.71 50.44 o 1 11 0 7166.74 7174.44 72.66 o 2 11 0 3090.24 3243.97 33.61 o 3 11 0 232.31 244.13 10.60 o 4 11 0 762.75 709.83 19.15 o 5 11 0 734.41 682.72 14.64 o 6 11 0 368.19 304.54 10.01 o 7 11 0 155.91 173.07 12.33 o 8 11 0 613.46 650.03 20.89 o 9 11 0 502.54 516.76 23.57 o 10 11 0 102.82 72.13 38.75 o 11 11 0 93.23 73.17 24.81 o 12 11 0 30.32 63.99 26.72 o 13 11 0 874.84 818.55 38.74 o 14 11 0 25.40 13.63 37.75 o 15 11 0 507.66 556.02 40.36 o 16 11 0 310.67 247.41 44.94 o 0 12 0 1094.40 1164.87 21.68 o 1 12 0 2564.36 2633.89 52.25 o 2 12 0 2788.85 2804.02 41.22 o 3 12 0 7454.31 7354.28 105.62 o 4 12 0 7147.55 7534.51 108.65 o 5 12 0 4180.72 4177.16 38.59 o 6 12 0 1143.08 1137.50 28.21 o 7 12 0 4482.64 4435.74 44.42 o 8 12 0 2608.98 2571.05 45.95 o 9 12 0 1231.70 1226.53 50.13 o 10 12 0 6166.25 6129.64 88.48 o 11 12 0 1249.54 1248.51 47.25 o 12 12 0 2297.44 2373.63 48.68 o 13 12 0 131.43 94.37 31.59 o 14 12 0 705.70 763.08 41.02 o 15 12 0 762.18 757.52 42.16 o 16 12 0 97.18 63.57 48.10 o 1 13 0 616.58 674.17 15.27 o 2 13 0 1.38 7.68 10.13 o 3 13 0 204.84 201.28 12.45 o 4 13 0 150.46 114.58 12.00 o 5 13 0 1508.46 1492.01 29.72 o 6 13 0 4305.52 4278.88 45.24 o 7 13 0 1014.73 991.78 22.29 o 8 13 0 2925.36 2901.57 52.60 o 9 13 0 5.81 -14.86 20.96 o 10 13 0 30.79 39.99 26.24 o 11 13 0 228.52 247.64 39.59 o 12 13 0 639.32 609.34 40.74 o 13 13 0 989.09 937.72 41.50 o 14 13 0 116.43 161.60 42.46 o 15 13 0 358.89 449.67 50.82 o 0 14 0 2808.80 2886.19 56.18 o 1 14 0 125.87 126.11 13.11 o 2 14 0 3134.90 3034.25 35.58 o 3 14 0 1056.51 1027.98 26.42 o 4 14 0 4184.34 4128.76 49.52 o 5 14 0 2411.41 2460.85 31.93 o 6 14 0 31.14 53.37 14.14 o 7 14 0 488.68 493.24 23.97 o 8 14 0 3.85 11.42 22.29 o 9 14 0 2200.32 2244.51 57.01 o 10 14 0 258.42 322.30 27.59 o 11 14 0 333.87 374.90 38.91 o 12 14 0 743.33 733.38 40.45 o 13 14 0 21.47 -63.94 48.87 o 14 14 0 236.33 171.49 53.69 o 15 14 0 278.51 173.35 57.75 o 1 15 0 4144.86 4143.56 45.01 o 2 15 0 33.15 26.52 12.76 o 3 15 0 823.82 808.67 22.13 o 4 15 0 3144.30 3199.81 38.94 o 5 15 0 140.42 138.86 18.42 o 6 15 0 6981.75 6900.10 74.31 o 7 15 0 38.19 41.63 20.99 o 8 15 0 5726.85 5747.89 92.76 o 9 15 0 334.65 314.70 30.20 o 10 15 0 32.45 68.35 32.65 o 11 15 0 1080.04 1105.38 58.67 o 12 15 0 157.42 154.71 40.10 o 13 15 0 1669.91 1623.95 60.59 o 14 15 0 42.51 22.60 50.04 o 0 16 0 2266.15 2191.79 52.20 o 1 16 0 329.77 334.62 18.60 o 2 16 0 0.80 -22.26 14.84 o 3 16 0 173.59 183.36 17.12 o 4 16 0 2036.03 1948.61 30.15 o 5 16 0 526.88 529.44 20.79 o 6 16 0 44.50 37.91 33.52 o 7 16 0 1272.36 1342.36 33.77 o 8 16 0 92.37 62.43 25.58 o 9 16 0 567.43 565.48 41.29 o 10 16 0 1.28 0.85 35.97 o 11 16 0 132.37 129.07 36.96 o 12 16 0 259.60 358.72 48.14 o 13 16 0 124.65 157.25 56.77 o 14 16 0 428.51 560.09 77.49 o 1 17 0 933.93 891.08 29.44 o 2 17 0 1145.06 1081.50 27.35 o 3 17 0 6558.96 6649.90 72.94 o 4 17 0 3144.99 3011.45 58.86 o 5 17 0 2605.55 2613.57 47.72 o 6 17 0 1273.01 1270.64 33.53 o 7 17 0 105.50 90.49 25.31 o 8 17 0 1383.52 1415.97 40.44 o 9 17 0 1355.99 1436.58 45.82 o 10 17 0 629.24 591.21 62.35 o 11 17 0 2189.18 2448.29 60.06 o 12 17 0 614.17 683.54 55.85 o 13 17 0 375.10 393.31 108.75 o 0 18 0 160.93 173.92 39.21 o 1 18 0 36.68 24.83 23.95 o 2 18 0 53.33 21.78 20.68 o 3 18 0 1.10 0.64 21.17 o 4 18 0 2.73 -19.01 26.92 o 5 18 0 1097.98 1115.97 34.06 o 6 18 0 135.16 142.87 26.32 o 7 18 0 740.66 785.50 58.83 o 8 18 0 80.42 35.73 31.85 o 9 18 0 478.28 569.09 41.22 o 10 18 0 59.61 45.50 42.15 o 11 18 0 354.23 331.85 60.41 o 12 18 0 710.71 647.78 69.06 o 1 19 0 1314.45 1292.65 35.52 o 2 19 0 100.13 103.04 27.13 o 3 19 0 398.57 421.47 27.61 o 4 19 0 614.44 606.84 34.87 o 5 19 0 619.68 624.06 34.26 o 6 19 0 1558.16 1557.89 44.43 o 7 19 0 89.93 79.00 38.23 o 8 19 0 1177.08 1191.37 47.99 o 9 19 0 962.55 901.27 60.59 o 10 19 0 615.01 556.38 48.59 o 11 19 0 1114.39 1063.94 68.55 o 0 20 0 5202.72 5072.62 106.72 o 1 20 0 2.03 16.46 31.70 o 2 20 0 2026.75 1947.73 44.39 o 3 20 0 46.48 1.53 35.34 o 4 20 0 260.59 272.39 38.72 o 5 20 0 1292.55 1305.57 44.04 o 6 20 0 22.41 32.05 42.23 o 7 20 0 2356.78 2305.70 65.37 o 8 20 0 118.91 128.01 44.99 o 9 20 0 488.01 563.00 54.41 o 10 20 0 144.36 233.93 70.23 o 1 21 0 2575.47 2489.34 57.07 o 2 21 0 35.68 54.80 34.19 o 3 21 0 1.38 87.36 37.74 o 4 21 0 25.63 39.52 55.74 o 5 21 0 142.32 94.50 42.10 o 6 21 0 1069.40 1024.09 71.85 o 7 21 0 1.85 -10.06 54.86 o 8 21 0 265.12 412.94 57.40 o 0 22 0 82.28 -5.07 48.49 o 1 22 0 365.06 362.13 41.43 o 2 22 0 444.33 371.71 46.31 o 3 22 0 1999.48 1882.73 63.34 o 4 22 0 945.13 1060.83 82.32 o 5 22 0 1235.40 1262.95 56.26 o 6 22 0 347.52 308.30 52.54 o 7 22 0 749.04 728.47 68.50 o 1 23 0 1260.54 1193.70 71.28 o 2 23 0 51.62 44.64 48.12 o 3 23 0 23.83 108.20 70.27 o 4 23 0 3.79 -0.46 55.24 o -19 1 1 1160.61 1099.57 56.95 o -18 1 1 26.45 -9.00 44.58 o -17 1 1 1193.74 1253.48 47.88 o -16 1 1 1199.30 1209.42 55.62 o -15 1 1 1277.10 1287.35 39.20 o -14 1 1 7634.49 7510.74 153.49 o -13 1 1 2890.12 2797.55 41.64 o -12 1 1 924.32 887.57 34.50 o -11 1 1 456.41 376.59 23.13 o -10 1 1 1761.56 1644.15 26.29 o -9 1 1 403.58 367.43 18.16 o -8 1 1 9464.68 9185.61 120.74 o -7 1 1 11319.15 11285.85 112.56 o -6 1 1 8313.53 8045.83 57.10 o -5 1 1 17245.60 16820.79 107.70 o -4 1 1 348.19 446.31 4.52 o -3 1 1 34203.16 34556.56 274.78 o -2 1 1 14794.45 15384.80 135.70 o -1 1 1 6149.38 6048.92 107.69 o 0 1 1 43840.15 29553.49 1499.87 o 1 1 1 6780.38 6603.32 46.44 o 2 1 1 33697.38 34548.21 230.94 o 3 1 1 3198.98 3159.47 20.18 o 4 1 1 14.08 29.00 4.09 o 5 1 1 2722.26 2471.29 17.20 o 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1 30185.88 30949.34 156.05 o 2 2 1 17658.40 18510.35 114.24 o 3 2 1 2190.02 1790.39 16.55 o 4 2 1 3835.71 3925.84 26.51 o 5 2 1 5547.36 5140.49 34.85 o 6 2 1 20.61 38.65 5.75 o 7 2 1 1.87 1.13 5.97 o 8 2 1 1596.40 1367.28 25.04 o 9 2 1 2129.57 2157.79 27.72 o 10 2 1 3395.98 3464.78 51.88 o 11 2 1 118.70 143.88 15.60 o 12 2 1 1697.24 1756.33 49.53 o 13 2 1 367.18 385.59 21.17 o 14 2 1 226.29 214.54 26.81 o 15 2 1 1378.70 1411.98 50.77 o 16 2 1 1370.62 1339.16 41.33 o 17 2 1 522.70 664.97 47.53 o 18 2 1 34.04 -59.79 54.84 o -19 3 1 1038.96 1098.81 60.14 o -18 3 1 26.71 66.05 45.58 o -17 3 1 3145.26 3134.78 75.48 o -16 3 1 159.64 156.01 31.26 o -15 3 1 560.73 584.93 31.96 o -14 3 1 17.48 24.10 24.05 o -13 3 1 310.12 326.04 19.22 o -12 3 1 2433.31 2389.58 36.40 o -11 3 1 954.72 910.46 18.59 o -10 3 1 5369.12 5328.06 59.34 o -9 3 1 365.97 359.85 12.41 o -8 3 1 4645.97 4566.56 65.97 o -7 3 1 37.64 50.25 4.88 o -6 3 1 45.38 63.38 4.22 o -5 3 1 21475.22 21551.28 141.17 o -4 3 1 158.86 161.65 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