#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180799 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013044.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_2013044_Fobs loop_ _publ_author_name 'Choi, Jong-Ha' 'Suzuki, Takayoshi' 'Kaizaki, Sumio' _publ_section_title ; Bis[trans-dibromo(2,2-dimethylpropane-1,3-diamine-\k^2^N,N')chromium(III)] dibromide hydrogen perchlorate hexahydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m539 _journal_page_last m541 _journal_volume 58 _journal_year 2002 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.624 _cell_angle_gamma 90.000 _cell_length_a 22.3862 _cell_length_b 24.7393 _cell_length_c 8.3230 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file ob1082Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title trans-[CrBr2(Me2tn)2]Br _shelx_refln_list_code 4 _shelx_f_calc_maximum 862.92 _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' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 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 4 0 0 73330.11 76855.56 93.27 o 6 0 0 13507.43 11979.34 373.08 o 8 0 0 109226.53 123812.17 221.21 o 10 0 0 250598.66 240632.05 9516.10 o 12 0 0 1536.89 1634.70 91.69 o 14 0 0 613.30 816.56 170.70 o 16 0 0 8228.86 8876.77 105.59 o 18 0 0 7979.71 8255.30 82.11 o 20 0 0 3044.90 3170.32 350.04 o 22 0 0 138.70 233.35 130.49 o 24 0 0 423.44 332.93 76.44 o 26 0 0 201.87 25.98 253.68 o 3 1 0 32728.19 31802.52 376.55 o 5 1 0 30871.28 30949.03 463.14 o 7 1 0 12480.12 12135.24 214.95 o 9 1 0 152.18 305.61 33.68 o 11 1 0 26717.01 28182.44 309.82 o 13 1 0 21502.55 21142.87 149.15 o 15 1 0 165.31 171.83 41.81 o 17 1 0 2063.06 2208.85 69.12 o 19 1 0 6599.39 6742.56 274.48 o 21 1 0 7165.12 7902.86 427.51 o 23 1 0 3524.23 3713.06 226.89 o 25 1 0 13.24 55.71 65.11 o 2 2 0 1861.58 2012.57 345.37 o 4 2 0 21234.67 23130.27 239.70 o 6 2 0 4433.71 4745.74 108.97 o 8 2 0 5050.39 5603.80 79.51 o 10 2 0 474.04 492.06 31.02 o 12 2 0 39.04 103.69 42.54 o 14 2 0 1154.25 1510.34 91.51 o 16 2 0 7388.18 8117.52 160.24 o 18 2 0 7807.23 8539.05 313.97 o 20 2 0 8282.46 7981.67 412.28 o 22 2 0 4864.37 4700.91 387.96 o 24 2 0 2309.83 2493.56 196.61 o 26 2 0 80.14 118.74 108.28 o 1 3 0 3693.96 4705.21 201.51 o 3 3 0 62672.35 60632.14 604.92 o 5 3 0 82347.41 83638.27 446.87 o 7 3 0 156242.14 153231.05 1828.06 o 9 3 0 27292.71 27452.86 224.17 o 11 3 0 497.70 682.89 145.16 o 13 3 0 9194.68 8915.65 275.80 o 15 3 0 24994.16 24849.53 381.81 o 17 3 0 24633.97 25431.94 1075.89 o 19 3 0 6967.12 7060.49 355.48 o 21 3 0 1866.70 1777.23 154.11 o 23 3 0 616.54 729.09 77.84 o 25 3 0 267.73 396.58 110.93 o 0 4 0 67466.05 73094.98 66.70 o 2 4 0 90081.25 88151.55 2716.40 o 4 4 0 16957.02 16471.88 484.12 o 6 4 0 59727.91 58399.20 743.15 o 8 4 0 1219.73 1716.88 158.75 o 10 4 0 11021.95 8476.47 222.28 o 12 4 0 1805.15 2076.11 118.93 o 14 4 0 3550.68 3465.87 303.31 o 16 4 0 65.40 -58.04 59.83 o 18 4 0 74.57 49.36 59.98 o 20 4 0 1065.46 1104.33 95.18 o 22 4 0 56.32 97.58 74.48 o 24 4 0 11.99 128.46 124.85 o 26 4 0 105.00 202.39 171.62 o 1 5 0 421.85 506.27 31.93 o 3 5 0 24234.88 24461.11 392.76 o 5 5 0 58937.52 55693.10 56.84 o 7 5 0 23122.36 25235.73 1082.28 o 9 5 0 480.79 617.32 54.99 o 11 5 0 6745.35 6321.22 182.40 o 13 5 0 8653.88 8636.12 336.14 o 15 5 0 1837.93 1620.51 200.73 o 17 5 0 37.55 -12.44 61.72 o 19 5 0 2613.90 2560.54 273.74 o 21 5 0 2926.22 2872.41 188.75 o 23 5 0 1971.65 1795.98 136.29 o 25 5 0 2.77 113.47 105.41 o 0 6 0 744639.50 689029.25 9324.34 o 2 6 0 106330.11 98667.86 1800.73 o 4 6 0 46198.92 42859.44 3156.62 o 6 6 0 60093.18 57401.48 1269.72 o 8 6 0 45715.77 45789.48 1120.00 o 10 6 0 126732.09 115567.62 3886.95 o 12 6 0 30310.99 30355.51 682.59 o 14 6 0 13641.25 13473.74 478.14 o 16 6 0 325.77 390.10 73.81 o 18 6 0 26.28 109.64 109.45 o 20 6 0 113.37 73.85 86.88 o 22 6 0 1419.34 1344.89 151.16 o 24 6 0 1006.51 955.53 128.45 o 1 7 0 6561.62 7040.52 313.16 o 3 7 0 32517.34 29545.04 387.13 o 5 7 0 88819.01 88525.39 1943.72 o 7 7 0 19326.55 20027.67 509.96 o 9 7 0 768.74 525.37 30.88 o 11 7 0 13679.79 14120.20 388.29 o 13 7 0 16880.85 15202.20 492.78 o 15 7 0 2775.81 3065.93 99.62 o 17 7 0 137.18 189.41 69.60 o 19 7 0 6705.49 6204.04 438.39 o 21 7 0 9274.74 9009.57 402.38 o 23 7 0 5030.24 4417.58 444.14 o 25 7 0 639.04 630.04 75.05 o 0 8 0 34.71 295.71 39.77 o 2 8 0 247.27 423.45 44.25 o 4 8 0 8149.37 8369.66 53.94 o 6 8 0 68462.48 69113.02 467.76 o 8 8 0 38114.54 38315.47 1317.34 o 10 8 0 14792.96 14466.43 627.89 o 12 8 0 17752.00 17754.33 634.58 o 14 8 0 6324.11 6599.84 350.37 o 16 8 0 16.39 -0.79 61.00 o 18 8 0 1331.11 1312.52 107.80 o 20 8 0 455.88 311.45 113.10 o 22 8 0 1755.97 1634.20 165.44 o 24 8 0 399.87 537.02 89.55 o 1 9 0 6340.60 8442.70 243.09 o 3 9 0 46491.08 49062.84 1516.18 o 5 9 0 85841.07 81583.74 4562.09 o 7 9 0 98859.27 91174.44 1239.48 o 9 9 0 15057.79 16616.96 453.09 o 11 9 0 897.23 1078.50 28.46 o 13 9 0 18053.83 17733.94 903.91 o 15 9 0 18522.07 17899.17 946.57 o 17 9 0 11071.76 11004.43 657.73 o 19 9 0 1219.42 1108.38 79.18 o 21 9 0 245.40 267.91 82.24 o 23 9 0 119.06 93.54 73.22 o 25 9 0 117.78 162.66 84.11 o 0 10 0 3111.11 3742.49 99.69 o 2 10 0 382.19 127.78 37.81 o 4 10 0 21.00 87.56 21.12 o 6 10 0 30629.48 31357.11 1788.59 o 8 10 0 2457.11 2516.02 68.28 o 10 10 0 1078.30 1327.88 34.74 o 12 10 0 2669.14 2220.07 114.02 o 14 10 0 4598.08 4429.11 311.93 o 16 10 0 6462.73 7045.36 137.57 o 18 10 0 927.25 1036.22 90.94 o 20 10 0 4791.63 4683.56 177.49 o 22 10 0 3026.94 2706.28 364.53 o 24 10 0 668.63 760.64 102.65 o 1 11 0 5722.33 6558.34 155.25 o 3 11 0 56049.36 55311.92 121.43 o 5 11 0 105272.82 108736.88 4463.54 o 7 11 0 42261.85 47620.51 1841.11 o 9 11 0 122.93 80.43 64.25 o 11 11 0 4336.81 4311.70 220.94 o 13 11 0 10125.52 9219.66 403.18 o 15 11 0 3518.16 3125.23 148.95 o 17 11 0 499.45 447.01 128.10 o 19 11 0 1735.03 1971.50 622.72 o 21 11 0 2037.77 1740.41 202.56 o 23 11 0 1738.82 1463.44 113.07 o 25 11 0 180.35 143.42 106.49 o 0 12 0 316796.72 299050.62 32124.08 o 2 12 0 170599.48 181854.52 3800.99 o 4 12 0 52736.36 47389.23 4036.61 o 6 12 0 8138.83 6603.53 394.50 o 8 12 0 2414.58 2091.22 154.72 o 10 12 0 21875.92 19632.68 784.33 o 12 12 0 3731.41 3904.77 191.55 o 14 12 0 25.94 14.17 77.07 o 16 12 0 5023.45 4803.12 198.10 o 18 12 0 1447.63 1676.18 110.46 o 20 12 0 747.31 572.24 105.38 o 22 12 0 21.99 28.67 91.58 o 24 12 0 15.66 34.87 66.99 o 1 13 0 228.19 220.76 47.98 o 3 13 0 1065.30 867.44 32.05 o 5 13 0 8048.46 6857.17 107.70 o 7 13 0 1.21 43.01 29.45 o 9 13 0 6973.86 6407.97 217.58 o 11 13 0 9080.09 8267.03 555.40 o 13 13 0 3644.09 3168.19 164.41 o 15 13 0 15.16 -75.47 75.47 o 17 13 0 2566.71 2433.01 88.86 o 19 13 0 6188.74 6558.24 406.69 o 21 13 0 5340.90 4994.78 484.32 o 23 13 0 1822.39 1694.24 215.63 o 25 13 0 43.69 -28.74 496.80 o 0 14 0 71.52 105.94 60.36 o 2 14 0 981.87 1394.70 106.90 o 4 14 0 199.94 254.76 50.33 o 6 14 0 339.70 383.12 51.37 o 8 14 0 444.20 491.26 71.27 o 10 14 0 74.71 144.38 70.97 o 12 14 0 271.04 255.77 40.97 o 14 14 0 77.36 88.45 60.83 o 16 14 0 104.21 105.07 42.02 o 18 14 0 18.74 153.85 58.75 o 20 14 0 2899.05 3181.36 150.68 o 22 14 0 2305.02 2146.96 179.59 o 24 14 0 1605.07 1346.05 163.46 o 1 15 0 62.96 -17.53 40.06 o 3 15 0 12010.96 10947.57 407.32 o 5 15 0 22609.69 23726.76 1110.27 o 7 15 0 25930.67 26949.40 1337.51 o 9 15 0 4396.05 4442.84 108.27 o 11 15 0 22.40 41.72 41.22 o 13 15 0 7474.01 7183.82 294.78 o 15 15 0 8151.46 6769.07 443.97 o 17 15 0 6505.02 4954.72 575.43 o 19 15 0 1160.64 1162.64 70.21 o 21 15 0 169.97 220.26 78.89 o 23 15 0 120.74 22.25 373.58 o 25 15 0 235.84 -21.14 177.99 o 0 16 0 31443.41 31093.05 1913.55 o 2 16 0 26264.55 25798.82 1167.38 o 4 16 0 8605.04 8320.34 263.15 o 6 16 0 11929.20 11575.50 425.19 o 8 16 0 2543.98 2349.73 69.85 o 10 16 0 826.08 834.33 77.31 o 12 16 0 140.65 193.75 62.60 o 14 16 0 77.53 103.18 40.93 o 16 16 0 899.89 820.55 129.25 o 18 16 0 665.60 499.70 152.13 o 20 16 0 425.24 491.61 101.78 o 22 16 0 4.20 -95.29 182.58 o 24 16 0 403.51 604.37 197.30 o 1 17 0 1369.10 1148.97 66.17 o 3 17 0 20074.97 20393.19 727.86 o 5 17 0 20899.51 20844.61 471.03 o 7 17 0 11793.74 13131.28 357.43 o 9 17 0 220.88 173.30 31.95 o 11 17 0 1049.36 1092.86 96.00 o 13 17 0 5409.01 5380.32 241.66 o 15 17 0 160.82 186.27 102.97 o 17 17 0 105.31 153.46 98.10 o 19 17 0 860.05 665.79 172.79 o 21 17 0 643.62 562.35 151.68 o 23 17 0 286.22 -5.07 161.33 o 0 18 0 149995.70 153714.12 361.29 o 2 18 0 38829.03 38405.64 1425.03 o 4 18 0 786.19 837.03 43.99 o 6 18 0 10255.24 10317.36 266.56 o 8 18 0 21760.57 22423.14 361.40 o 10 18 0 33915.12 33736.41 1225.75 o 12 18 0 3392.17 3084.18 117.16 o 14 18 0 255.84 202.16 98.30 o 16 18 0 130.20 -11.92 135.53 o 18 18 0 86.47 221.61 141.39 o 20 18 0 99.21 -15.02 150.01 o 22 18 0 783.00 898.07 252.31 o 24 18 0 456.28 594.07 170.51 o 1 19 0 141.83 49.51 87.25 o 3 19 0 135.00 121.14 42.81 o 5 19 0 53.62 63.36 127.71 o 7 19 0 409.15 540.28 55.83 o 9 19 0 1350.06 1303.54 37.09 o 11 19 0 3773.77 3524.86 77.09 o 13 19 0 1521.00 1523.18 83.36 o 15 19 0 278.74 223.57 225.42 o 17 19 0 3146.94 2891.44 337.78 o 19 19 0 4350.12 4816.16 540.18 o 21 19 0 3621.08 3714.59 310.96 o 23 19 0 1613.06 1850.67 226.94 o 0 20 0 513.49 569.81 118.94 o 2 20 0 281.02 371.27 71.79 o 4 20 0 384.72 323.71 49.43 o 6 20 0 5491.48 5661.83 130.84 o 8 20 0 5605.31 5306.54 138.44 o 10 20 0 6070.44 5582.00 129.79 o 12 20 0 4182.60 3788.17 125.10 o 14 20 0 3343.60 3348.76 558.13 o 16 20 0 338.19 562.46 149.95 o 18 20 0 20.23 342.95 156.46 o 20 20 0 43.62 3.36 160.98 o 22 20 0 32.55 84.28 214.58 o 1 21 0 85.44 77.09 54.73 o 3 21 0 2813.77 2929.62 152.86 o 5 21 0 3740.43 3690.75 114.30 o 7 21 0 3305.01 4145.80 299.26 o 9 21 0 32.16 28.51 52.72 o 11 21 0 67.24 133.75 42.42 o 13 21 0 1201.24 1391.24 72.85 o 15 21 0 1092.27 1235.12 170.12 o 17 21 0 841.67 1113.19 162.37 o 19 21 0 56.47 174.76 164.86 o 21 21 0 14.53 164.19 310.47 o 0 22 0 4500.82 4922.41 213.03 o 2 22 0 3539.03 3608.74 145.89 o 4 22 0 940.28 853.40 76.21 o 6 22 0 248.17 237.99 49.20 o 8 22 0 56.97 81.35 67.08 o 10 22 0 1321.34 1198.29 88.20 o 12 22 0 2397.24 2115.54 148.10 o 14 22 0 1790.64 2153.71 203.04 o 16 22 0 2610.57 2814.68 366.14 o 18 22 0 1580.35 1602.95 171.49 o 20 22 0 633.07 1208.37 178.40 o 1 23 0 125.09 166.81 124.11 o 3 23 0 3812.27 3866.48 188.24 o 5 23 0 4856.62 4481.43 243.85 o 7 23 0 5005.46 5190.17 171.61 o 9 23 0 913.06 946.48 231.33 o 11 23 0 10.76 58.27 78.41 o 13 23 0 329.33 375.43 220.49 o 15 23 0 19.01 435.07 165.50 o 17 23 0 2.81 -126.80 183.28 o 19 23 0 178.17 404.08 179.69 o 0 24 0 30675.87 33746.64 282.10 o 2 24 0 10746.49 10421.83 688.47 o 4 24 0 2399.88 2425.84 148.37 o 6 24 0 9.01 78.71 92.28 o 8 24 0 297.22 344.90 135.64 o 10 24 0 601.14 695.80 57.54 o 12 24 0 364.00 222.12 142.80 o 14 24 0 699.52 1244.60 165.37 o 16 24 0 1404.54 1557.71 251.34 o 18 24 0 587.99 893.46 249.31 o 1 25 0 47.11 -68.05 68.05 o 3 25 0 103.33 231.13 65.43 o 5 25 0 227.84 471.66 146.51 o 7 25 0 14.30 246.19 120.29 o 9 25 0 574.55 711.26 172.36 o 11 25 0 1489.59 1610.32 117.54 o 13 25 0 789.42 940.80 194.05 o 15 25 0 32.74 118.12 251.06 o 17 25 0 332.91 104.51 185.28 o 0 26 0 2062.56 1835.35 219.63 o 2 26 0 1192.25 1023.66 71.96 o 4 26 0 143.57 189.75 69.34 o 6 26 0 698.57 880.06 101.43 o 8 26 0 390.30 303.51 87.85 o 10 26 0 196.89 162.72 143.02 o 12 26 0 26.89 71.87 162.83 o 14 26 0 5.81 345.66 357.26 o 16 26 0 167.35 -188.29 327.77 o 1 27 0 9.52 -62.25 68.09 o 3 27 0 464.69 764.63 167.91 o 5 27 0 189.73 275.88 66.42 o 7 27 0 433.14 446.27 131.48 o 9 27 0 126.17 170.84 393.41 o 11 27 0 683.88 841.13 160.33 o 13 27 0 1223.68 1715.46 251.75 o 15 27 0 559.31 672.76 183.22 o 0 28 0 4500.61 4022.83 388.13 o 2 28 0 3355.48 2947.20 295.54 o 4 28 0 2791.83 2787.01 302.80 o 6 28 0 2001.33 2420.62 200.36 o 8 28 0 339.67 358.37 154.09 o 10 28 0 0.70 134.79 86.32 o 12 28 0 24.15 282.45 192.69 o 14 28 0 150.95 408.92 179.99 o 1 29 0 76.46 46.50 154.23 o 3 29 0 1238.52 1231.06 297.30 o 5 29 0 1805.52 1666.63 192.09 o 7 29 0 1275.56 1379.56 125.00 o 9 29 0 28.19 -108.03 165.65 o 11 29 0 4.88 43.01 193.09 o 0 30 0 1570.03 1638.94 550.65 o 2 30 0 503.44 723.12 115.82 o 4 30 0 17.68 661.28 290.81 o 6 30 0 529.73 596.58 132.82 o 8 30 0 402.79 708.64 152.75 o 10 30 0 250.71 444.63 162.63 o 1 31 0 2.35 -55.09 69.61 o 3 31 0 5.90 161.37 114.31 o 5 31 0 2.03 39.97 146.32 o 7 31 0 116.05 349.60 132.51 o 0 32 0 343.85 321.51 110.67 o 2 32 0 466.63 733.07 223.94 o -26 0 1 361.62 338.81 76.95 o -24 0 1 126.90 133.18 76.55 o -22 0 1 98.09 137.08 76.35 o -20 0 1 640.54 909.69 148.75 o -18 0 1 19076.21 19193.48 210.48 o -16 0 1 24906.03 23583.07 183.73 o -14 0 1 43968.53 43680.55 1290.75 o -12 0 1 13045.36 12909.86 417.13 o -10 0 1 2167.70 2292.03 102.51 o -8 0 1 12066.45 10223.59 310.26 o -6 0 1 7221.16 7305.45 157.50 o -4 0 1 70115.46 78745.09 136.21 o -2 0 1 14962.29 15812.56 254.91 o 2 0 1 3698.37 4117.12 113.90 o 4 0 1 148.20 427.12 48.26 o 6 0 1 13779.29 16274.01 465.15 o 8 0 1 4113.85 6433.92 366.47 o 10 0 1 2192.06 2531.68 210.55 o 12 0 1 4231.70 4412.41 117.56 o 14 0 1 5922.10 6039.80 212.17 o 16 0 1 4884.01 4273.24 325.99 o 18 0 1 2490.64 2511.79 144.35 o 20 0 1 58.64 1.65 105.32 o 22 0 1 782.47 1106.77 170.10 o 24 0 1 2279.01 2386.27 262.50 o 26 0 1 1330.85 1475.12 196.45 o -25 1 1 76.33 132.59 53.45 o -23 1 1 320.84 418.09 67.47 o -21 1 1 1642.29 1695.11 121.51 o -19 1 1 3049.58 3131.53 127.06 o -17 1 1 3396.35 3636.31 69.54 o -15 1 1 33.99 116.53 49.37 o -13 1 1 2019.34 1859.97 60.80 o -11 1 1 13178.56 12103.02 100.17 o -9 1 1 25163.86 25606.54 462.12 o -7 1 1 90832.70 96389.43 852.77 o -5 1 1 23036.00 26204.83 389.27 o -3 1 1 56132.60 60371.16 77.09 o -1 1 1 5854.97 7081.66 201.48 o 1 1 1 22112.75 23924.64 181.18 o 3 1 1 8264.85 10396.22 154.48 o 5 1 1 6380.72 6013.82 147.95 o 7 1 1 12366.43 12145.52 346.47 o 9 1 1 3451.02 4201.78 115.32 o 11 1 1 19309.66 17327.45 338.29 o 13 1 1 7523.81 6881.23 170.62 o 15 1 1 10476.80 10594.03 323.98 o 17 1 1 1760.09 1798.71 99.78 o 19 1 1 570.93 501.69 97.18 o 21 1 1 1202.59 1095.64 72.64 o 23 1 1 934.74 1079.61 62.84 o 25 1 1 406.95 467.11 110.69 o -26 2 1 3211.73 2792.80 206.84 o -24 2 1 1683.15 1842.26 154.27 o -22 2 1 260.38 373.65 54.66 o -20 2 1 643.27 658.23 64.66 o -18 2 1 11935.51 12248.93 242.48 o -16 2 1 18249.59 17384.13 712.49 o -14 2 1 20098.83 20801.74 560.10 o -12 2 1 18446.15 18035.50 269.50 o -10 2 1 483.69 644.27 45.14 o -8 2 1 244.62 194.04 41.43 o -6 2 1 2020.65 2581.09 71.86 o -4 2 1 59.49 228.77 19.43 o -2 2 1 40099.27 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