#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015629.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_2015629_Fobs loop_ _publ_author_name 'Pritchard, Robin G.' 'Ali, Majid' 'Munim, Abdul' 'Uddin, Asma' _publ_section_title ; Effects of d-orbital occupancy on the geometry of the trigonal--bipyramidal complexes [M^II^Cl~3~(Hdabco)(dabco)]~n~, where M is Mn, Co, Ni or Cu and dabco is 1,4-diazabicyclo[2.2.2]octane ; _journal_coeditor_code BC3016 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m507 _journal_page_last m509 _journal_volume 62 _journal_year 2006 _space_group_IT_number 155 _symmetry_space_group_name_Hall 'R 3 2"' _symmetry_space_group_name_H-M 'R 3 2 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.6010 _cell_length_b 10.6010 _cell_length_c 12.4841 _exptl_crystal_F_000 603.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file bc3016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RGP33A in R 3 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' 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 1 0 41103.94 40140.74 552.08 o -1 2 0 40834.09 37791.47 97.73 o 2 2 0 2855.24 2921.41 37.55 o 0 3 0 5852.01 6189.89 56.16 o 3 3 0 15013.41 15547.76 94.89 o -2 4 0 2503.13 2526.90 40.01 o 1 4 0 15234.35 16046.42 112.91 o 4 4 0 9044.28 8933.82 76.52 o -1 5 0 14768.19 15138.21 74.93 o 2 5 0 3270.69 3318.84 39.82 o 5 5 0 3192.29 3133.13 53.20 o -3 6 0 14485.14 14293.63 112.57 o 0 6 0 6547.91 6694.11 80.51 o 3 6 0 3400.59 3354.36 36.98 o 6 6 0 795.84 756.83 35.12 o -2 7 0 3291.23 3313.71 44.05 o 1 7 0 6440.86 6455.63 48.92 o 4 7 0 193.66 166.68 13.93 o -4 8 0 9102.43 8833.01 106.60 o -1 8 0 6507.20 6355.12 90.54 o 2 8 0 1818.06 1778.43 26.55 o -3 9 0 3519.04 3366.82 86.65 o 0 9 0 9219.60 9251.91 117.46 o 3 9 0 752.26 768.10 24.62 o -5 10 0 3372.24 3415.66 77.66 o -2 10 0 1802.82 1831.64 37.56 o 1 10 0 398.02 405.80 22.60 o -4 11 0 186.38 189.19 20.99 o -1 11 0 459.16 423.05 43.66 o -6 12 0 901.03 920.46 52.08 o -3 12 0 744.14 747.31 41.70 o -3 2 1 9472.86 10063.75 83.68 o 0 2 1 304.98 307.86 10.86 o -5 3 1 913.13 900.06 13.27 o -2 3 1 10128.00 10424.46 51.84 o 1 3 1 11523.67 12013.65 53.14 o -7 4 1 395.11 411.43 12.09 o -4 4 1 9421.40 9221.61 101.41 o -1 4 1 11719.25 11850.72 118.72 o 2 4 1 1816.16 1726.68 21.71 o -9 5 1 4807.10 4743.21 43.38 o -6 5 1 1503.56 1443.05 20.70 o -3 5 1 799.86 760.49 21.99 o 0 5 1 16108.80 16222.41 110.33 o 3 5 1 1336.40 1300.17 30.68 o -11 6 1 416.21 400.55 16.46 o -8 6 1 3410.27 3375.63 53.44 o -5 6 1 1727.84 1610.90 30.60 o -2 6 1 1694.26 1659.89 29.60 o 1 6 1 989.84 989.04 17.01 o 4 6 1 1086.67 1100.34 23.66 o -10 7 1 713.98 727.16 23.97 o -7 7 1 89.44 81.78 10.01 o -4 7 1 352.70 336.75 26.06 o -1 7 1 1166.87 1097.14 70.20 o 2 7 1 1003.97 1026.75 20.32 o 5 7 1 321.57 316.92 26.59 o -12 8 1 1314.80 1328.54 30.07 o -9 8 1 2489.02 2470.01 34.32 o -6 8 1 3715.84 3561.96 50.88 o -3 8 1 1287.03 1216.26 31.39 o 0 8 1 1669.51 1704.10 37.90 o 3 8 1 1000.79 985.39 22.39 o -11 9 1 97.10 98.56 12.60 o -8 9 1 2544.98 2554.00 48.16 o -5 9 1 4838.14 4770.64 76.48 o -2 9 1 826.31 872.49 25.71 o 1 9 1 1490.56 1481.33 25.34 o -10 10 1 370.49 372.46 16.46 o -7 10 1 651.39 661.84 25.30 o -4 10 1 918.90 907.27 28.42 o -1 10 1 1423.86 1418.52 34.80 o -9 11 1 114.88 135.76 23.65 o -6 11 1 483.83 460.86 24.22 o -3 11 1 848.97 821.53 37.93 o -8 12 1 1297.35 1339.44 43.64 o -5 12 1 412.46 412.17 29.82 o 0 1 2 61.36 90.80 8.02 o -2 2 2 9.98 26.29 14.37 o 1 2 2 12808.31 13220.16 79.40 o -4 3 2 14684.41 15181.43 173.25 o -1 3 2 13509.98 13753.60 241.76 o 2 3 2 1322.80 1370.14 18.27 o -6 4 2 1160.07 1135.33 15.94 o -3 4 2 15073.93 14826.54 80.98 o 0 4 2 15250.13 15316.01 52.74 o 3 4 2 466.75 436.66 12.75 o -8 5 2 1435.97 1439.55 23.17 o -5 5 2 15153.38 15200.26 188.55 o -2 5 2 1448.34 1526.40 26.49 o 1 5 2 1801.87 1839.54 23.21 o 4 5 2 5453.60 5482.62 46.77 o -10 6 2 1810.07 1860.90 32.55 o -7 6 2 1360.43 1362.69 19.94 o -4 6 2 1187.11 1126.49 27.69 o -1 6 2 2027.18 1995.20 65.45 o 2 6 2 1940.23 1988.20 30.85 o 5 6 2 320.15 325.48 15.39 o -12 7 2 305.00 349.67 19.10 o -9 7 2 891.38 876.40 19.06 o -6 7 2 1592.32 1557.30 29.36 o -3 7 2 478.53 460.43 17.94 o 0 7 2 78.79 82.36 10.31 o 3 7 2 1225.32 1266.95 22.67 o -11 8 2 757.22 730.74 23.17 o -8 8 2 573.47 580.40 17.41 o -5 8 2 1412.72 1403.32 29.58 o -2 8 2 2194.45 2173.05 40.43 o 1 8 2 1268.90 1313.86 22.83 o 4 8 2 1159.05 1204.29 29.24 o -10 9 2 1028.26 1046.14 22.23 o -7 9 2 722.96 743.13 25.14 o -4 9 2 5372.57 5380.29 64.72 o -1 9 2 1271.73 1285.33 31.25 o 2 9 2 159.31 170.50 16.07 o -9 10 2 993.52 1026.23 44.19 o -6 10 2 1614.99 1693.49 41.97 o -3 10 2 1095.46 1043.22 54.77 o 0 10 2 498.88 506.98 26.15 o -8 11 2 636.54 642.31 42.20 o -5 11 2 333.67 307.82 21.69 o -2 11 2 193.57 221.63 45.70 o -7 12 2 366.63 414.90 37.60 o -4 12 2 1158.54 1174.30 41.33 o 0 0 3 49559.62 49908.71 694.90 o 1 1 3 5008.87 5394.04 36.06 o -1 2 3 5351.89 5707.66 107.38 o 2 2 3 492.76 469.85 10.78 o -3 3 3 1270.13 1271.34 18.42 o 0 3 3 1493.61 1458.69 16.98 o 3 3 3 5516.00 5753.79 38.16 o -5 4 3 5887.23 5748.55 47.62 o -2 4 3 651.84 667.04 16.32 o 1 4 3 5396.42 5043.60 46.01 o 4 4 3 4385.29 4290.65 56.66 o -7 5 3 598.34 585.51 20.14 o -4 5 3 5706.34 5503.92 67.08 o -1 5 3 5276.30 4858.28 46.35 o 2 5 3 931.81 900.27 16.56 o 5 5 3 1583.74 1538.27 28.24 o -9 6 3 725.84 721.47 18.40 o -6 6 3 835.88 835.30 15.57 o -3 6 3 5093.76 5147.29 131.15 o 0 6 3 564.55 564.85 13.94 o 3 6 3 984.33 971.31 19.48 o 6 6 3 439.67 447.22 22.13 o -11 7 3 183.83 165.24 14.45 o -8 7 3 976.67 990.30 19.34 o -5 7 3 715.42 670.54 21.18 o -2 7 3 1086.38 1019.89 25.79 o 1 7 3 1061.60 1137.60 26.49 o 4 7 3 177.48 186.68 13.58 o -10 8 3 598.50 577.55 18.11 o -7 8 3 1084.78 1119.95 42.21 o -4 8 3 4408.51 4337.55 55.07 o -1 8 3 1187.06 1207.66 29.13 o 2 8 3 565.47 570.99 21.56 o -9 9 3 3529.60 3501.96 41.79 o -6 9 3 730.35 706.73 24.65 o -3 9 3 1008.66 1028.07 27.27 o 0 9 3 3273.34 3286.87 40.78 o -11 10 3 369.48 363.83 19.83 o -8 10 3 507.50 531.58 42.40 o -5 10 3 1619.13 1608.55 35.16 o -2 10 3 490.72 456.99 22.97 o 1 10 3 401.99 408.06 20.25 o -10 11 3 457.01 465.10 29.86 o -7 11 3 125.57 87.23 28.99 o -4 11 3 125.80 133.79 17.88 o -1 11 3 500.36 486.01 39.26 o -6 12 3 540.92 536.27 47.47 o -1 1 4 6345.85 6745.00 107.14 o -3 2 4 4507.07 4721.72 29.41 o 0 2 4 67.32 56.18 8.31 o -5 3 4 1633.85 1656.34 25.87 o -2 3 4 4937.20 5173.67 117.77 o 1 3 4 3124.98 2996.11 25.26 o -7 4 4 488.12 464.20 13.55 o -4 4 4 9211.76 8771.04 143.63 o -1 4 4 3195.98 3007.07 99.54 o 2 4 4 1244.07 1306.63 19.38 o -9 5 4 3106.44 3046.06 57.76 o -6 5 4 1200.69 1102.67 18.52 o -3 5 4 1398.42 1445.92 59.24 o 0 5 4 8239.95 8034.28 45.90 o 3 5 4 943.90 934.72 18.75 o -11 6 4 361.00 372.24 16.80 o -8 6 4 1641.11 1675.45 30.08 o -5 6 4 1321.24 1163.32 53.19 o -2 6 4 1052.50 1082.00 23.51 o 1 6 4 1362.89 1350.29 24.55 o 4 6 4 320.44 344.22 21.06 o -10 7 4 899.46 891.44 20.45 o -7 7 4 186.21 221.20 12.12 o -4 7 4 379.57 373.60 17.28 o -1 7 4 1552.95 1494.54 29.55 o 2 7 4 242.12 255.54 14.28 o 5 7 4 347.13 360.52 19.95 o -9 8 4 2197.85 2314.67 30.57 o -6 8 4 1846.09 1824.07 34.44 o -3 8 4 1008.38 1040.89 27.04 o 0 8 4 2608.13 2569.00 34.62 o 3 8 4 628.89 674.33 23.84 o -11 9 4 34.39 35.19 21.38 o -8 9 4 2181.32 2330.92 49.59 o -5 9 4 3137.96 3004.78 64.91 o -2 9 4 189.37 185.47 18.73 o 1 9 4 1123.99 1136.19 23.62 o -10 10 4 557.95 547.68 22.69 o -7 10 4 765.69 755.27 27.25 o -4 10 4 267.07 274.07 33.92 o -1 10 4 1085.60 1037.85 32.50 o -9 11 4 19.72 7.26 45.10 o -6 11 4 457.33 524.15 25.36 o -3 11 4 515.49 532.04 31.20 o -5 12 4 432.46 443.01 30.04 o 0 1 5 37983.50 40523.18 186.81 o -2 2 5 6794.19 7179.33 123.21 o 1 2 5 3449.72 3559.70 32.89 o -4 3 5 8532.24 8925.93 114.36 o -1 3 5 3606.21 3623.93 37.88 o 2 3 5 4916.93 4995.04 40.53 o -6 4 5 4218.28 4283.81 36.37 o -3 4 5 8436.85 8576.05 61.61 o 0 4 5 13332.63 13986.50 57.03 o 3 4 5 2469.73 2454.86 30.01 o -8 5 5 3637.33 3553.05 38.78 o -5 5 5 15883.35 16112.77 166.65 o -2 5 5 4660.34 4741.75 54.74 o 1 5 5 4309.08 4383.51 37.43 o 4 5 5 6362.11 6361.91 52.57 o -10 6 5 1270.68 1295.36 30.57 o -7 6 5 2349.80 2280.15 30.42 o -4 6 5 4059.88 4047.11 49.87 o -1 6 5 4357.53 4317.63 130.36 o 2 6 5 3329.09 3113.85 46.01 o 5 6 5 720.32 727.42 23.35 o -9 7 5 1320.53 1346.46 23.20 o -6 7 5 2429.63 2261.27 42.54 o -3 7 5 2401.09 2388.23 47.06 o 0 7 5 2087.51 2037.48 28.29 o 3 7 5 1076.05 1117.38 22.73 o -11 8 5 695.44 761.66 25.39 o -8 8 5 5347.27 5302.90 67.92 o -5 8 5 3657.84 3521.12 53.50 o -2 8 5 3478.63 3299.13 52.28 o 1 8 5 4896.29 4799.87 49.16 o -10 9 5 2473.31 2487.34 38.52 o -7 9 5 1280.26 1277.85 32.81 o -4 9 5 6448.07 6387.67 74.38 o -1 9 5 4929.05 4840.79 69.53 o 2 9 5 425.99 433.74 27.56 o -9 10 5 2456.59 2508.94 53.24 o -6 10 5 1245.24 1292.49 33.39 o -3 10 5 1041.43 1157.70 57.77 o 0 10 5 1352.14 1394.99 45.80 o -8 11 5 624.34 609.61 32.27 o -5 11 5 795.05 831.91 34.55 o -2 11 5 432.61 422.48 28.25 o 0 0 6 19084.61 19875.24 84.90 o 1 1 6 3174.12 3255.18 26.61 o -1 2 6 3436.90 3391.24 84.47 o 2 2 6 1488.35 1523.07 21.04 o -3 3 6 974.45 942.84 15.06 o 0 3 6 4154.33 4147.61 41.92 o 3 3 6 2604.78 2588.01 29.82 o -5 4 6 3679.96 3707.38 52.02 o -2 4 6 1662.59 1678.58 41.45 o 1 4 6 8137.14 7981.54 48.59 o 4 4 6 4227.12 4185.88 42.14 o -7 5 6 1358.40 1343.11 21.40 o -4 5 6 3664.10 3515.76 85.41 o -1 5 6 8119.02 7934.49 138.62 o 2 5 6 542.02 521.71 15.77 o 5 5 6 1794.31 1834.62 27.95 o -9 6 6 1242.57 1245.78 22.80 o -6 6 6 305.41 317.67 12.91 o -3 6 6 2385.30 2282.92 40.09 o 0 6 6 789.34 833.48 18.27 o 3 6 6 911.88 903.02 20.72 o -11 7 6 335.00 320.20 19.35 o -8 7 6 1346.22 1330.38 38.03 o -5 7 6 1543.69 1485.73 82.52 o -2 7 6 613.04 648.79 22.81 o 1 7 6 264.87 298.57 20.21 o 4 7 6 358.74 358.62 19.95 o -10 8 6 465.98 517.26 34.52 o -7 8 6 1504.04 1439.25 33.35 o -4 8 6 4214.17 4175.82 76.14 o -1 8 6 320.05 333.55 20.52 o 2 8 6 927.15 915.92 22.53 o -9 9 6 2819.60 2816.56 40.56 o -6 9 6 1315.13 1308.82 47.06 o -3 9 6 803.56 789.02 31.93 o 0 9 6 2715.66 2809.00 40.02 o -8 10 6 450.79 420.34 25.59 o -5 10 6 1765.64 1754.98 67.81 o -2 10 6 791.50 739.88 29.18 o -7 11 6 309.46 319.22 27.30 o -4 11 6 277.49 256.18 26.09 o -1 1 7 36.10 31.92 9.63 o -3 2 7 5594.65 5663.53 38.47 o 0 2 7 21.60 36.79 10.45 o -5 3 7 1630.87 1644.09 23.48 o -2 3 7 5984.80 5937.99 201.53 o 1 3 7 5988.18 6001.53 42.09 o -7 4 7 340.66 343.24 14.20 o -4 4 7 12825.13 12722.92 252.54 o -1 4 7 6253.34 6179.19 191.12 o 2 4 7 414.32 401.38 14.00 o -9 5 7 3500.39 3480.46 42.09 o -6 5 7 1680.09 1660.45 23.35 o -3 5 7 1782.55 1702.31 69.44 o 0 5 7 6437.15 6350.41 46.83 o 3 5 7 920.36 977.54 20.66 o -11 6 7 171.53 172.14 17.78 o -8 6 7 454.24 467.64 16.75 o -5 6 7 1835.09 1764.10 33.18 o -2 6 7 459.36 431.81 20.38 o 1 6 7 1421.65 1447.42 33.30 o 4 6 7 1241.75 1280.01 43.57 o -10 7 7 1830.23 1833.85 33.87 o -7 7 7 162.62 151.85 12.45 o -4 7 7 346.91 340.73 19.61 o -1 7 7 1643.44 1640.80 33.91 o 2 7 7 186.07 201.79 16.44 o -9 8 7 744.76 773.91 25.31 o -6 8 7 584.57 606.07 24.72 o -3 8 7 968.07 962.54 28.56 o 0 8 7 504.67 538.21 17.77 o -8 9 7 665.51 750.40 83.03 o -5 9 7 3355.42 3428.82 58.18 o -2 9 7 120.46 120.68 17.98 o 1 9 7 721.85 715.14 26.65 o -7 10 7 1639.25 1579.27 50.27 o -4 10 7 1123.09 1171.30 33.93 o -1 10 7 707.73 720.10 35.31 o -6 11 7 175.45 192.62 23.19 o 0 1 8 9682.60 9841.86 51.31 o -2 2 8 885.53 943.98 17.16 o 1 2 8 1243.35 1266.06 29.49 o -4 3 8 1821.87 1866.15 26.27 o -1 3 8 1464.15 1496.70 29.27 o 2 3 8 2075.13 2103.86 43.91 o -6 4 8 2059.11 1964.16 27.10 o -3 4 8 1763.07 1740.63 39.06 o 0 4 8 2612.60 2609.23 31.03 o 3 4 8 420.72 432.09 15.87 o -8 5 8 866.42 860.57 20.36 o -5 5 8 6735.97 6671.10 50.47 o -2 5 8 1791.23 1764.18 87.70 o 1 5 8 565.43 530.69 16.06 o 4 5 8 3094.48 3128.82 57.39 o -10 6 8 174.21 185.42 16.90 o -7 6 8 566.39 587.46 17.59 o -4 6 8 1830.83 1821.77 67.79 o -1 6 8 648.37 603.55 27.01 o 2 6 8 2506.75 2476.48 36.37 o -9 7 8 375.28 379.30 23.84 o -6 7 8 634.06 633.72 25.05 o -3 7 8 339.98 359.72 58.53 o 0 7 8 475.18 448.82 17.02 o 3 7 8 264.83 285.62 31.45 o -8 8 8 2227.07 2236.25 42.73 o -5 8 8 861.54 818.42 28.50 o -2 8 8 2710.44 2601.32 52.75 o 1 8 8 2287.18 2346.41 38.13 o -7 9 8 295.21 282.86 22.41 o -4 9 8 3230.48 3309.52 59.83 o -1 9 8 2354.16 2317.48 104.69 o -6 10 8 128.43 146.66 22.70 o -3 10 8 261.13 220.67 25.53 o 0 0 9 15456.43 15549.58 352.25 o 1 1 9 1346.01 1436.36 54.76 o -1 2 9 1478.08 1481.76 31.27 o 2 2 9 162.67 157.48 11.79 o -3 3 9 7.27 9.43 10.41 o 0 3 9 688.67 664.05 21.42 o 3 3 9 4385.82 4402.34 65.71 o -5 4 9 846.62 852.73 18.96 o -2 4 9 182.99 187.74 16.88 o 1 4 9 2983.81 2871.78 40.72 o 4 4 9 1423.87 1426.89 25.52 o -7 5 9 695.44 692.22 24.70 o -4 5 9 703.83 631.35 24.26 o -1 5 9 2797.07 2658.98 117.07 o 2 5 9 38.59 46.67 15.22 o 5 5 9 475.90 523.63 22.34 o -9 6 9 879.78 877.67 27.44 o -6 6 9 149.98 164.10 12.59 o -3 6 9 4019.38 3932.92 78.12 o 0 6 9 649.96 648.17 17.97 o 3 6 9 143.15 160.99 18.16 o -8 7 9 1568.81 1567.14 27.27 o -5 7 9 839.78 792.42 27.96 o -2 7 9 63.81 29.60 38.96 o 1 7 9 477.97 496.85 17.85 o -7 8 9 1699.93 1717.59 39.06 o -4 8 9 1441.62 1411.23 34.97 o -1 8 9 511.68 466.76 25.25 o -6 9 9 1005.97 1020.98 36.94 o -3 9 9 108.82 66.66 22.20 o -5 10 9 563.87 654.94 32.65 o -1 1 10 2743.49 2909.33 33.48 o -3 2 10 3174.97 3108.79 35.42 o 0 2 10 581.69 566.31 17.94 o -5 3 10 2301.30 2300.73 38.74 o -2 3 10 3357.98 3193.24 95.51 o 1 3 10 5301.20 5230.51 56.17 o -7 4 10 1031.67 1067.90 22.81 o -4 4 10 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