#------------------------------------------------------------------------------
#$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $
#$Revision: 1157 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225526.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_2225526_Fobs
loop_
_publ_author_name
'Shi, Zi-Fa'
'Gao, Zhu-Qing'
'Gu, Jin-Zhong'
_publ_section_title
;
 Triaqua(1,10-phenanthroline-2,9-dicarboxylato)cobalt(II) dihydrate
;
_journal_coeditor_code           HG2639
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_page_last               m373
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.4093
_cell_length_b                   18.9267
_cell_length_c                   46.6086
_exptl_crystal_F_000             3408.00
_reflns_d_resolution_high        0.7708
_[local]_cod_data_source_file    hg2639Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Fddd in Fddd'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            906.93
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 14391.89 9917.31 446.88 o
8 0 0 19698.57 18158.82 962.51 o
2 2 0 29583.16 28936.90 670.80 o
6 2 0 36438.82 40087.50 742.04 o
0 4 0 157768.98 173627.91 1051.85 o
4 4 0 47260.58 45028.91 661.03 o
8 4 0 963.47 1496.05 278.74 o
2 6 0 316163.41 328273.22 2023.12 o
6 6 0 22645.43 20448.29 517.35 o
0 8 0 20941.54 16010.77 224.48 o
4 8 0 52496.38 57458.10 937.75 o
8 8 0 12621.75 14967.54 1026.97 o
2 10 0 329499.06 330721.53 1786.22 o
6 10 0 5700.60 5604.05 410.15 o
0 12 0 97822.52 94364.77 1208.28 o
4 12 0 6390.50 6389.20 347.31 o
8 12 0 6844.51 6226.09 1310.56 o
2 14 0 11338.31 12007.41 290.02 o
6 14 0 3992.74 6079.14 470.69 o
0 16 0 20362.86 19170.32 498.00 o
4 16 0 42303.60 41556.73 1228.92 o
2 18 0 16142.91 16771.84 386.74 o
6 18 0 4593.25 5339.19 471.07 o
0 20 0 171.04 223.44 240.63 o
4 20 0 17398.06 17870.05 694.18 o
2 22 0 6157.50 6075.96 440.49 o
0 24 0 203.18 -68.75 249.22 o
1 1 1 120634.46 116903.34 1575.33 o
3 1 1 537.21 977.42 62.96 o
5 1 1 11.77 -24.00 44.57 o
7 1 1 278.59 146.50 71.29 o
9 1 1 62.09 58.70 196.86 o
1 3 1 6892.78 8323.49 117.32 o
3 3 1 1992.52 2609.63 86.02 o
5 3 1 5990.91 6704.66 159.54 o
7 3 1 542.24 704.98 110.61 o
9 3 1 621.30 363.61 253.52 o
1 5 1 599727.44 630908.31 1930.22 o
3 5 1 1259.67 848.19 52.12 o
5 5 1 547.29 1063.84 85.79 o
7 5 1 702.92 1305.91 210.77 o
9 5 1 18.68 42.62 166.69 o
1 7 1 9076.06 8266.30 97.67 o
3 7 1 2949.82 2117.48 70.91 o
5 7 1 32.37 37.91 57.68 o
7 7 1 900.18 1099.69 176.41 o
9 7 1 4.03 -20.35 153.02 o
1 9 1 25316.57 27973.45 174.23 o
3 9 1 37.78 135.57 34.85 o
5 9 1 186.02 212.30 66.26 o
7 9 1 13.13 -99.60 118.82 o
1 11 1 17977.70 17454.02 157.99 o
3 11 1 2265.48 2399.60 113.70 o
5 11 1 2454.83 2743.70 166.85 o
7 11 1 40.26 48.32 125.24 o
1 13 1 1847.49 2287.24 69.01 o
3 13 1 1677.35 1878.46 113.36 o
5 13 1 998.89 1170.26 170.19 o
7 13 1 84.18 94.85 143.01 o
1 15 1 685.47 1018.22 69.33 o
3 15 1 39266.93 39901.15 564.85 o
5 15 1 1445.34 1487.41 190.36 o
7 15 1 709.45 407.47 181.97 o
1 17 1 3195.69 3113.61 127.29 o
3 17 1 168.57 65.03 81.54 o
5 17 1 897.09 904.86 179.69 o
1 19 1 126.95 174.70 83.31 o
3 19 1 2032.15 2149.16 208.39 o
5 19 1 34.87 -132.72 132.72 o
1 21 1 7.06 35.81 109.51 o
3 21 1 2728.43 3035.14 275.99 o
1 23 1 487.20 349.33 147.38 o
3 23 1 122.80 -154.69 209.05 o
2 0 2 281649.69 285513.13 2102.14 o
6 0 2 29307.97 27145.27 481.74 o
0 2 2 476116.69 448766.03 9173.93 o
2 2 2 90994.66 93711.52 465.98 o
4 2 2 59407.65 62567.99 477.07 o
6 2 2 3560.81 3738.90 141.41 o
8 2 2 13823.89 15750.63 700.84 o
2 4 2 11240.92 10889.01 147.97 o
4 4 2 1934.33 2331.15 89.96 o
6 4 2 20946.86 21484.81 374.64 o
8 4 2 1574.70 1271.44 231.13 o
0 6 2 22191.94 20483.75 183.96 o
2 6 2 39966.55 42647.43 339.81 o
4 6 2 83512.14 82277.41 500.49 o
6 6 2 5374.95 5480.82 207.20 o
8 6 2 1723.49 1426.62 201.76 o
2 8 2 147234.28 146211.16 670.32 o
4 8 2 97.67 175.11 55.80 o
6 8 2 27671.51 29510.06 577.38 o
8 8 2 89.80 41.98 140.28 o
0 10 2 97454.13 97249.20 597.37 o
2 10 2 137063.27 150516.03 624.91 o
4 10 2 10912.77 10669.50 215.56 o
6 10 2 704.15 707.54 149.47 o
8 10 2 9089.34 8386.81 672.31 o
2 12 2 59622.56 59112.22 401.48 o
4 12 2 2847.95 2986.39 196.65 o
6 12 2 7529.80 7244.68 333.86 o
8 12 2 460.49 387.89 177.87 o
0 14 2 1187.66 1161.39 84.55 o
2 14 2 4636.96 5203.60 144.11 o
4 14 2 10268.28 11247.63 330.18 o
6 14 2 779.97 624.85 173.90 o
2 16 2 12675.52 12475.07 319.03 o
4 16 2 844.12 669.55 148.55 o
6 16 2 5074.31 4677.94 306.16 o
0 18 2 29305.30 29807.78 567.02 o
2 18 2 101.78 41.40 69.65 o
4 18 2 15781.61 15660.08 439.13 o
6 18 2 129.87 72.01 155.21 o
2 20 2 2335.09 2171.83 158.56 o
4 20 2 8919.64 8096.06 350.64 o
0 22 2 3565.89 3910.26 442.58 o
2 22 2 11.62 -9.55 118.95 o
4 22 2 2902.84 2585.28 288.15 o
2 24 2 2844.17 2689.88 558.60 o
1 1 3 43218.14 48306.31 694.36 o
3 1 3 5338.33 3923.81 117.16 o
5 1 3 215.30 396.35 58.29 o
7 1 3 8016.91 8872.98 231.75 o
9 1 3 185.87 -60.16 266.41 o
1 3 3 46853.68 52327.44 411.52 o
3 3 3 146568.59 152619.05 1256.75 o
5 3 3 25177.07 26432.52 306.94 o
7 3 3 14727.63 14733.82 389.13 o
9 3 3 1261.67 1139.01 233.09 o
1 5 3 305326.59 318402.31 940.51 o
3 5 3 201.63 105.60 33.93 o
5 5 3 12835.36 13018.80 237.61 o
7 5 3 2247.89 2213.74 161.41 o
9 5 3 310.47 409.64 186.58 o
1 7 3 152769.11 150127.56 525.27 o
3 7 3 436.26 478.14 42.06 o
5 7 3 20071.06 20797.36 312.53 o
7 7 3 4669.30 4266.52 269.66 o
9 7 3 2779.06 2750.80 266.64 o
1 9 3 59180.28 59162.62 284.86 o
3 9 3 3846.38 4066.46 135.73 o
5 9 3 4352.59 4128.23 217.97 o
7 9 3 317.20 501.42 152.61 o
1 11 3 203.45 101.24 31.37 o
3 11 3 34362.79 35397.69 418.94 o
5 11 3 4047.11 3633.56 185.42 o
7 11 3 270.82 507.72 161.53 o
1 13 3 15334.03 15436.74 163.25 o
3 13 3 35553.91 35999.73 385.82 o
5 13 3 15264.02 14630.02 595.40 o
7 13 3 2898.90 3113.23 284.06 o
1 15 3 431.17 482.21 57.93 o
3 15 3 48373.15 46846.68 779.96 o
5 15 3 341.66 320.32 136.76 o
7 15 3 168.79 232.66 167.09 o
1 17 3 3158.97 3335.25 169.86 o
3 17 3 8097.91 8287.71 244.14 o
5 17 3 315.56 204.22 141.76 o
1 19 3 3535.61 3593.44 176.01 o
3 19 3 4278.45 4131.88 199.13 o
5 19 3 80.09 -89.49 167.46 o
1 21 3 3405.41 3913.95 252.55 o
3 21 3 12.39 -139.79 139.79 o
1 23 3 1165.38 996.25 208.26 o
3 23 3 3019.77 3785.13 382.84 o
0 0 4 14952.95 13329.07 214.85 o
4 0 4 174763.73 179873.05 1387.30 o
8 0 4 13154.29 10899.26 541.41 o
2 2 4 6228.81 6497.88 106.85 o
4 2 4 2530.37 2970.55 112.10 o
6 2 4 1138.87 1715.44 110.29 o
8 2 4 4944.17 4716.66 241.82 o
0 4 4 42675.40 43893.25 321.18 o
2 4 4 72195.46 73265.28 786.04 o
4 4 4 38182.79 40883.04 343.08 o
6 4 4 94.73 168.78 87.59 o
8 4 4 1985.33 1985.46 234.64 o
2 6 4 67967.03 70420.55 630.08 o
4 6 4 304.04 294.04 47.31 o
6 6 4 10127.59 8492.86 289.40 o
8 6 4 79.72 61.91 132.33 o
0 8 4 11882.74 10257.32 145.79 o
2 8 4 25898.27 26035.15 176.53 o
4 8 4 845.14 999.94 72.97 o
6 8 4 12386.17 11851.18 311.93 o
8 8 4 475.67 662.91 194.40 o
2 10 4 8210.41 8114.21 122.10 o
4 10 4 2140.92 2320.09 130.03 o
6 10 4 18411.08 16980.86 461.48 o
8 10 4 299.53 242.58 164.77 o
0 12 4 11750.22 11060.84 171.32 o
2 12 4 44.36 33.93 39.08 o
4 12 4 5733.56 5427.46 202.84 o
6 12 4 2951.97 3065.80 352.28 o
8 12 4 559.38 33.16 155.06 o
2 14 4 12.97 -45.53 45.53 o
4 14 4 4318.84 4318.80 201.02 o
6 14 4 3522.21 3758.49 292.74 o
0 16 4 15308.11 15632.45 286.94 o
2 16 4 199.65 190.72 63.82 o
4 16 4 1808.84 1485.13 153.88 o
6 16 4 6.84 -70.79 132.83 o
2 18 4 2903.50 2889.97 136.46 o
4 18 4 1.09 -114.98 114.98 o
6 18 4 309.51 195.58 159.69 o
0 20 4 8452.18 8574.99 446.61 o
2 20 4 342.62 310.78 117.23 o
4 20 4 178.49 -47.22 133.65 o
2 22 4 468.92 466.58 250.58 o
4 22 4 202.68 142.07 190.45 o
0 24 4 1378.08 1456.52 352.35 o
1 1 5 3335.04 1968.12 86.79 o
3 1 5 27063.17 30642.42 300.29 o
5 1 5 13219.23 14179.68 201.45 o
7 1 5 12485.13 12172.67 265.36 o
9 1 5 2263.04 2932.02 468.37 o
1 3 5 137415.22 142870.19 814.97 o
3 3 5 49826.93 51292.01 457.32 o
5 3 5 18853.21 18431.77 232.60 o
7 3 5 13494.77 13905.03 342.27 o
9 3 5 578.68 657.26 204.33 o
1 5 5 635.38 714.49 35.78 o
3 5 5 195553.25 205684.23 1975.18 o
5 5 5 85688.80 88106.09 665.15 o
7 5 5 25880.71 26236.43 526.01 o
9 5 5 4404.22 4102.38 302.49 o
1 7 5 29882.59 33564.66 221.60 o
3 7 5 32596.73 29184.88 345.90 o
5 7 5 7550.04 6770.69 291.50 o
7 7 5 2354.64 2884.31 209.27 o
9 7 5 3940.57 3494.87 338.59 o
1 9 5 18509.86 17706.49 146.99 o
3 9 5 1650.51 1367.13 68.65 o
5 9 5 9425.37 9118.32 238.42 o
7 9 5 5084.33 5043.67 297.10 o
1 11 5 40870.76 38618.96 267.21 o
3 11 5 4791.22 4421.46 119.84 o
5 11 5 16229.49 16775.57 584.35 o
7 11 5 2989.25 3087.77 324.99 o
1 13 5 18878.75 18195.11 178.88 o
3 13 5 22918.12 23288.62 461.48 o
5 13 5 22901.10 23711.49 582.56 o
7 13 5 797.89 834.12 248.08 o
1 15 5 20587.95 20686.63 217.83 o
3 15 5 3657.53 4368.56 177.10 o
5 15 5 15411.76 16100.04 1059.32 o
7 15 5 3910.74 3708.35 306.98 o
1 17 5 2806.13 2746.89 132.59 o
3 17 5 5823.75 5706.73 294.65 o
5 17 5 1244.10 742.78 163.55 o
1 19 5 8400.39 8654.37 239.90 o
3 19 5 1967.46 2038.51 163.98 o
5 19 5 63.55 -127.26 127.26 o
1 21 5 6843.28 6768.61 268.95 o
3 21 5 2812.47 3461.64 256.80 o
1 23 5 1223.25 1401.53 228.13 o
3 23 5 3424.08 4219.58 558.60 o
2 0 6 26592.44 23428.41 281.57 o
6 0 6 7350.99 9716.12 255.59 o
0 2 6 79581.11 86075.30 2818.78 o
2 2 6 30415.13 28920.48 309.38 o
4 2 6 90.55 471.15 50.43 o
6 2 6 4754.17 4982.61 150.94 o
8 2 6 263.19 57.77 117.26 o
2 4 6 5752.19 7128.93 119.09 o
4 4 6 3966.25 4348.12 125.24 o
6 4 6 2843.15 2644.80 157.51 o
8 4 6 1234.76 1473.59 193.42 o
0 6 6 162985.44 167364.61 857.68 o
2 6 6 1658.56 2315.22 68.67 o
4 6 6 841.61 1142.15 77.56 o
6 6 6 6320.85 5942.14 249.77 o
8 6 6 501.30 903.50 178.22 o
2 8 6 16079.47 17346.81 149.09 o
4 8 6 132.67 109.40 48.19 o
6 8 6 778.32 509.84 106.30 o
8 8 6 16.32 73.41 138.13 o
0 10 6 4018.80 3224.08 154.37 o
2 10 6 22242.74 24935.24 211.68 o
4 10 6 1112.37 990.20 100.01 o
6 10 6 2.98 37.31 87.77 o
8 10 6 1445.16 1527.10 227.60 o
2 12 6 765.39 815.55 65.56 o
4 12 6 2.13 34.53 72.09 o
6 12 6 103.18 -17.97 124.61 o
8 12 6 68.71 148.11 162.35 o
0 14 6 4250.33 4639.08 133.38 o
2 14 6 2711.67 2976.34 111.49 o
4 14 6 1088.06 757.82 112.74 o
6 14 6 1182.26 1163.45 191.31 o
2 16 6 7.76 13.11 69.93 o
4 16 6 1848.98 1587.60 156.71 o
6 16 6 505.96 455.23 163.55 o
0 18 6 42.07 20.10 100.55 o
2 18 6 498.39 358.54 95.16 o
4 18 6 1839.03 1616.44 167.14 o
6 18 6 2.22 66.22 151.70 o
2 20 6 2185.01 2309.69 177.95 o
4 20 6 2262.81 1929.66 219.57 o
0 22 6 410.68 528.52 218.76 o
2 22 6 175.43 48.24 223.60 o
4 22 6 46.69 -247.05 247.05 o
1 1 7 29249.66 32114.21 286.93 o
3 1 7 69950.72 68448.34 431.38 o
5 1 7 50.58 114.48 43.28 o
7 1 7 4936.83 5392.04 207.34 o
9 1 7 905.68 661.73 352.35 o
1 3 7 51874.25 55049.44 295.49 o
3 3 7 54734.98 53188.74 327.95 o
5 3 7 25529.76 26034.13 279.28 o
7 3 7 7718.13 8335.54 275.15 o
9 3 7 1665.21 2301.72 280.79 o
1 5 7 26243.07 24433.68 187.37 o
3 5 7 77846.59 83489.66 544.04 o
5 5 7 42577.70 45168.93 850.83 o
7 5 7 7190.96 6491.35 313.45 o
9 5 7 2888.16 2967.08 281.33 o
1 7 7 12249.77 10107.66 120.69 o
3 7 7 20297.81 23399.56 240.60 o
5 7 7 20008.79 21425.43 414.22 o
7 7 7 4522.53 4119.89 223.47 o
9 7 7 1113.02 955.37 207.01 o
1 9 7 27782.45 24317.96 187.76 o
3 9 7 1727.79 1996.79 93.51 o
5 9 7 3494.04 3985.65 186.00 o
7 9 7 1138.40 1048.94 181.93 o
1 11 7 55083.05 54742.61 299.13 o
3 11 7 2345.94 2465.74 96.54 o
5 11 7 6105.80 5651.29 303.71 o
7 11 7 2596.63 2371.11 238.11 o
1 13 7 10352.06 10935.67 182.70 o
3 13 7 21214.32 20379.05 326.05 o
5 13 7 7424.29 6905.78 259.17 o
7 13 7 1621.53 2020.80 316.31 o
1 15 7 6790.05 7209.58 158.94 o
3 15 7 6796.89 6363.94 206.09 o
5 15 7 9353.29 9427.06 298.67 o
7 15 7 2648.89 2795.69 310.10 o
1 17 7 7546.51 7559.33 169.60 o
3 17 7 602.60 629.03 106.92 o
5 17 7 2043.10 2542.22 237.58 o
1 19 7 4312.87 4607.68 193.57 o
3 19 7 35.79 19.72 98.33 o
5 19 7 1115.87 860.14 186.99 o
1 21 7 4223.30 4359.55 334.91 o
3 21 7 3215.13 3322.23 218.88 o
1 23 7 2226.93 2498.97 342.33 o
3 23 7 795.80 594.69 239.45 o
0 0 8 43728.93 47807.62 644.54 o
4 0 8 23468.68 27328.53 380.37 o
8 0 8 22053.67 26408.92 1134.39 o
2 2 8 63824.02 63286.17 377.91 o
4 2 8 1763.32 1746.30 76.74 o
6 2 8 14847.74 13187.09 276.40 o
8 2 8 134.14 97.13 119.20 o
0 4 8 6775.17 8974.34 145.13 o
2 4 8 11962.97 11467.43 310.56 o
4 4 8 26956.78 27083.14 246.60 o
6 4 8 1192.23 1365.04 169.74 o
8 4 8 932.43 884.05 163.19 o
2 6 8 851.89 669.53 43.29 o
4 6 8 1569.20 1665.71 99.70 o
6 6 8 9261.26 10420.77 494.93 o
8 6 8 205.93 156.03 130.24 o
0 8 8 141267.13 146937.19 753.63 o
2 8 8 179.60 98.46 34.47 o
4 8 8 26733.21 24946.08 356.92 o
6 8 8 1196.29 1390.06 153.19 o
8 8 8 3830.47 3159.61 267.50 o
2 10 8 37617.69 36769.89 291.79 o
4 10 8 93.53 23.18 64.66 o
6 10 8 13581.17 14262.51 369.60 o
8 10 8 16.71 40.62 144.92 o
0 12 8 819.74 939.62 73.11 o
2 12 8 3027.59 3279.73 116.12 o
4 12 8 2895.21 2672.28 158.09 o
6 12 8 739.97 796.62 184.51 o
8 12 8 2703.44 3125.38 289.02 o
2 14 8 8296.17 8244.47 167.35 o
4 14 8 484.38 356.25 98.61 o
6 14 8 4113.13 3582.13 266.77 o
0 16 8 8093.22 7870.57 223.95 o
2 16 8 355.23 120.02 76.01 o
4 16 8 7925.12 8919.98 285.46 o
6 16 8 0.43 -48.87 135.84 o
2 18 8 6320.02 6224.30 272.66 o
4 18 8 41.83 -65.51 101.85 o
6 18 8 1558.88 2092.70 242.93 o
0 20 8 15090.76 16266.99 1074.23 o
2 20 8 0.05 -95.52 95.52 o
4 20 8 2327.64 2330.62 248.08 o
2 22 8 770.69 758.96 224.20 o
4 22 8 215.21 302.62 192.57 o
0 24 8 515.90 859.39 360.94 o
1 1 9 32272.91 30635.26 215.02 o
3 1 9 891.96 621.85 51.27 o
5 1 9 3959.70 4684.48 120.96 o
7 1 9 13.00 90.12 79.69 o
9 1 9 178.32 322.27 218.76 o
1 3 9 250.73 209.22 27.67 o
3 3 9 66500.99 71587.25 491.33 o
5 3 9 3233.80 3099.12 118.75 o
7 3 9 428.23 504.59 112.12 o
9 3 9 929.81 595.45 268.82 o
1 5 9 22.40 82.24 27.92 o
3 5 9 15897.66 15588.57 185.56 o
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