#------------------------------------------------------------------------------
#$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $
#$Revision: 960 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224305.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_2224305_Fobs
loop_
_publ_author_name
'Figueiras, Carlos A. L.'
'Bomfim, Jo\~ao A. S.'
'Howie, R. Alan'
'Tiekink, Edward R. T.'
'Wardell, James L.'
_publ_section_title
;
 Dichloridobis(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')mercury(II)
;
_journal_coeditor_code           HY2254
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1645
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.2261
_cell_length_b                   42.6761
_cell_length_c                   12.6108
_exptl_crystal_F_000             2640.00
_reflns_d_resolution_high        0.7708
_[local]_cod_data_source_file    hy2254Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  Hg (C12 H6 N2 O2)2 2CL in Fdd2 - 02src788'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            880.28
_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+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
0 0 -16 16949.15 16288.54 2386.34 o
2 2 -16 4968.18 3701.02 670.74 o
0 4 -16 15755.74 14170.58 1379.02 o
2 4 -16 55.11 -0.01 349.60 o
0 8 -16 8636.12 6408.55 1127.53 o
1 1 -15 9565.02 9895.88 607.63 o
3 1 -15 4824.50 4855.04 473.21 o
1 3 -15 6455.62 6569.21 617.70 o
3 3 -15 3194.55 2274.13 349.52 o
1 5 -15 10310.85 9201.10 766.43 o
3 5 -15 3838.31 2534.26 404.87 o
1 7 -15 3982.13 3609.07 522.71 o
3 7 -15 3660.22 3062.40 431.62 o
1 9 -15 9054.40 7961.26 839.62 o
3 9 -15 5329.74 3619.67 493.21 o
1 11 -15 4737.89 4019.47 1020.44 o
3 11 -15 5861.79 5281.03 445.23 o
1 13 -15 6048.32 4593.37 505.69 o
3 13 -15 6812.89 5179.02 530.13 o
1 15 -15 6112.28 6239.40 606.15 o
3 15 -15 7375.80 5786.99 542.80 o
1 17 -15 2903.12 3166.27 404.24 o
1 19 -15 4521.36 4569.32 510.94 o
1 21 -15 2667.64 2831.16 688.54 o
2 0 -14 10001.70 8909.98 756.21 o
0 2 -14 23746.04 25004.01 1808.44 o
2 2 -14 1017.58 1357.86 381.55 o
4 2 -14 8613.36 7771.79 1112.84 o
2 4 -14 18236.68 18202.17 916.18 o
4 4 -14 1921.05 1194.08 277.13 o
0 6 -14 25117.35 24026.79 2499.77 o
2 6 -14 2842.52 2506.34 317.63 o
4 6 -14 15558.72 14830.26 1151.42 o
2 8 -14 25144.23 21650.60 1110.75 o
4 8 -14 804.80 590.52 302.89 o
0 10 -14 19276.09 20239.55 2126.79 o
2 10 -14 579.76 282.71 247.68 o
4 10 -14 13688.51 13485.89 785.75 o
2 12 -14 12024.33 11042.63 718.72 o
4 12 -14 191.90 -114.85 258.52 o
0 14 -14 8530.71 7892.39 874.21 o
2 14 -14 159.04 -42.21 275.49 o
4 14 -14 11021.07 10037.42 611.90 o
2 16 -14 11061.43 10688.16 768.80 o
4 16 -14 254.69 387.46 275.12 o
0 18 -14 11552.80 14593.63 1482.84 o
2 18 -14 211.87 197.58 246.89 o
4 18 -14 9075.85 8793.10 581.59 o
2 20 -14 12979.16 12070.84 813.31 o
0 22 -14 9162.86 7020.75 1089.87 o
2 22 -14 836.96 510.97 286.21 o
2 24 -14 8902.61 7677.92 593.61 o
0 26 -14 11677.37 11480.26 1490.37 o
2 26 -14 405.16 513.63 325.61 o
1 1 -13 11870.28 10932.97 1101.38 o
3 1 -13 17036.64 15674.56 782.43 o
5 1 -13 4412.66 4037.28 484.91 o
1 3 -13 15883.19 15465.63 655.15 o
3 3 -13 18818.67 17399.94 915.11 o
5 3 -13 3429.90 3439.29 489.13 o
1 5 -13 8385.13 7289.84 452.00 o
3 5 -13 10556.89 8258.39 780.44 o
5 5 -13 8346.76 7218.61 493.74 o
1 7 -13 18807.47 17175.40 843.81 o
3 7 -13 14946.30 14535.10 1002.23 o
5 7 -13 4640.30 4259.10 394.00 o
1 9 -13 7263.10 6655.94 572.60 o
3 9 -13 5505.02 4694.58 596.90 o
5 9 -13 8031.80 7982.83 571.53 o
1 11 -13 18563.32 17160.27 1087.80 o
3 11 -13 7724.41 6874.11 509.00 o
5 11 -13 6779.97 6804.49 502.04 o
1 13 -13 9449.60 8461.83 694.75 o
3 13 -13 5880.57 5508.10 704.07 o
5 13 -13 7378.69 6836.40 525.52 o
1 15 -13 11531.76 11985.66 608.41 o
3 15 -13 4441.73 4481.76 466.92 o
5 15 -13 8358.11 7383.55 659.09 o
1 17 -13 11528.77 10371.06 626.18 o
3 17 -13 4584.82 4479.70 420.35 o
5 17 -13 7982.54 8066.91 549.46 o
1 19 -13 8595.40 7592.18 526.85 o
3 19 -13 4291.22 4282.54 362.81 o
5 19 -13 6649.24 5899.30 461.66 o
1 21 -13 9549.41 8800.27 566.44 o
3 21 -13 8146.26 7655.85 495.73 o
5 21 -13 5984.93 5106.22 410.12 o
1 23 -13 5418.32 3875.28 752.74 o
3 23 -13 3966.90 2523.55 398.80 o
1 25 -13 9605.15 8500.38 738.92 o
3 25 -13 5722.20 5595.15 707.17 o
1 27 -13 3170.39 2502.98 449.16 o
3 27 -13 5419.07 4633.00 505.12 o
1 29 -13 5111.94 5349.85 686.96 o
3 29 -13 6318.49 5524.81 518.18 o
1 31 -13 2633.48 2274.08 463.35 o
1 33 -13 3059.69 2377.87 434.41 o
0 0 -12 20486.32 17876.00 2309.02 o
4 0 -12 25828.43 23909.53 2583.65 o
2 2 -12 60226.36 61794.41 2430.19 o
4 2 -12 200.77 123.85 202.10 o
6 2 -12 8833.52 7406.43 616.64 o
0 4 -12 20218.70 20404.36 1080.92 o
2 4 -12 82.58 275.41 246.24 o
4 4 -12 19173.27 17581.37 886.95 o
6 4 -12 52.16 -408.94 272.63 o
2 6 -12 35600.22 35104.30 1546.01 o
4 6 -12 831.02 942.39 250.50 o
6 6 -12 11743.27 10925.20 777.22 o
0 8 -12 38987.91 37210.39 1782.66 o
2 8 -12 866.27 1029.22 231.96 o
4 8 -12 21287.43 21743.59 1259.71 o
6 8 -12 778.64 1246.83 282.69 o
2 10 -12 19727.50 18885.64 1001.78 o
4 10 -12 3721.01 3138.90 313.93 o
6 10 -12 15260.61 13715.90 1011.73 o
0 12 -12 47483.47 44923.69 2392.23 o
2 12 -12 400.26 442.87 216.96 o
4 12 -12 27816.78 27924.47 1122.83 o
6 12 -12 337.20 -48.08 281.07 o
2 14 -12 20165.18 19967.99 1037.38 o
4 14 -12 1470.40 1673.12 262.69 o
6 14 -12 13562.82 12352.49 851.97 o
0 16 -12 46654.14 41946.32 2823.83 o
2 16 -12 240.00 275.41 243.77 o
4 16 -12 18468.85 18536.05 1012.03 o
6 16 -12 95.51 494.01 318.80 o
2 18 -12 11912.13 12892.98 718.91 o
4 18 -12 268.08 707.29 237.28 o
6 18 -12 11965.30 13240.27 999.21 o
0 20 -12 27416.31 26943.94 1496.31 o
2 20 -12 212.86 0.02 315.61 o
4 20 -12 14849.18 15735.08 849.14 o
6 20 -12 189.15 275.65 267.99 o
2 22 -12 15163.54 12682.21 1007.95 o
4 22 -12 1528.73 1057.47 295.59 o
0 24 -12 25631.68 25364.03 2197.57 o
2 24 -12 337.93 416.49 307.14 o
4 24 -12 10759.92 9296.83 692.62 o
2 26 -12 18064.50 16130.91 1143.32 o
4 26 -12 1203.07 980.85 275.66 o
0 28 -12 9298.50 9420.66 837.84 o
2 28 -12 148.79 110.53 331.59 o
4 28 -12 7824.32 7976.17 659.83 o
2 30 -12 14285.36 12679.17 886.20 o
4 30 -12 221.36 291.38 315.99 o
0 32 -12 4917.52 4898.35 558.56 o
2 32 -12 99.18 -208.17 381.41 o
2 34 -12 11784.83 10525.94 1249.40 o
0 36 -12 4157.30 4289.31 998.07 o
2 36 -12 23.62 220.90 310.28 o
1 1 -11 21392.30 21769.32 990.44 o
3 1 -11 46303.25 42689.87 1758.06 o
5 1 -11 8457.91 7617.34 429.68 o
7 1 -11 8815.34 7099.78 647.27 o
1 3 -11 18413.75 18162.83 661.79 o
3 3 -11 29456.31 28326.93 1349.85 o
5 3 -11 9439.69 8076.40 478.65 o
7 3 -11 6390.98 5041.70 454.83 o
1 5 -11 13626.59 14817.06 593.28 o
3 5 -11 34757.61 34279.74 1518.02 o
5 5 -11 10558.90 10736.34 556.41 o
7 5 -11 9825.96 8802.38 846.08 o
1 7 -11 30416.79 29197.78 871.50 o
3 7 -11 17231.06 16803.98 862.84 o
5 7 -11 6537.29 6211.39 617.65 o
7 7 -11 3450.51 3354.88 405.72 o
1 9 -11 19540.15 20184.99 692.47 o
3 9 -11 9238.60 8476.31 588.56 o
5 9 -11 18517.44 17010.72 959.69 o
7 9 -11 5051.20 5330.75 918.80 o
1 11 -11 30581.14 28486.40 1087.07 o
3 11 -11 7313.70 6551.11 391.81 o
5 11 -11 9726.71 9691.78 637.05 o
7 11 -11 3369.93 2258.37 571.70 o
1 13 -11 25643.38 24621.54 1023.52 o
3 13 -11 12740.08 12376.52 823.52 o
5 13 -11 14126.98 13258.69 675.60 o
7 13 -11 5815.22 6422.44 601.67 o
1 15 -11 22721.67 20408.21 809.57 o
3 15 -11 11513.88 12149.93 746.24 o
5 15 -11 15056.08 15091.03 702.52 o
7 15 -11 5585.18 4567.46 508.24 o
1 17 -11 34221.66 32957.82 1168.30 o
3 17 -11 9230.55 9458.73 1086.61 o
5 17 -11 8273.63 7695.91 625.55 o
7 17 -11 3994.60 3790.95 655.41 o
1 19 -11 23139.06 22787.35 1497.48 o
3 19 -11 14255.58 14551.39 976.31 o
5 19 -11 11259.14 10873.16 694.66 o
7 19 -11 4973.92 4879.85 454.05 o
1 21 -11 14946.88 12940.75 694.44 o
3 21 -11 5480.43 4807.29 599.62 o
5 21 -11 8247.67 8638.15 628.59 o
1 23 -11 11786.22 9504.04 615.43 o
3 23 -11 10689.52 9426.99 717.06 o
5 23 -11 7764.67 7365.01 644.63 o
1 25 -11 10721.85 10955.56 626.42 o
3 25 -11 5095.29 5519.41 526.05 o
5 25 -11 5089.68 5810.08 1699.22 o
1 27 -11 3861.39 3907.92 413.54 o
3 27 -11 7288.20 7292.58 479.97 o
5 27 -11 6960.01 7146.87 845.89 o
1 29 -11 7693.03 8396.92 454.00 o
3 29 -11 10935.42 11352.90 813.14 o
5 29 -11 2484.15 2398.16 428.25 o
1 31 -11 4568.95 3943.14 340.78 o
3 31 -11 7690.82 7805.49 593.29 o
5 31 -11 2753.68 2622.58 413.91 o
1 33 -11 5454.41 4285.89 474.57 o
3 33 -11 10452.47 10223.38 809.31 o
1 35 -11 5974.44 6368.07 565.23 o
3 35 -11 7477.51 7673.56 685.04 o
1 37 -11 2724.10 2613.81 442.14 o
3 37 -11 5598.76 5219.27 560.76 o
1 39 -11 3920.59 2504.82 422.02 o
2 0 -10 65979.97 64514.02 3398.24 o
6 0 -10 24941.02 25786.35 1735.42 o
0 2 -10 61640.17 57369.97 3072.04 o
2 2 -10 202.57 245.36 159.77 o
4 2 -10 36018.95 35783.74 1444.96 o
6 2 -10 22.29 384.82 223.59 o
8 2 -10 13919.27 11688.60 2710.67 o
2 4 -10 60341.77 60861.12 1875.62 o
4 4 -10 4332.77 4662.06 302.97 o
6 4 -10 24595.23 23949.85 1225.85 o
8 4 -10 33.26 -297.26 360.55 o
0 6 -10 61689.12 66499.94 2363.20 o
2 6 -10 1718.41 1711.25 181.76 o
4 6 -10 49708.70 47476.56 2019.55 o
6 6 -10 181.24 311.60 212.07 o
8 6 -10 13619.33 13240.96 1287.83 o
2 8 -10 55114.08 54163.81 1703.56 o
4 8 -10 3802.92 3965.51 294.21 o
6 8 -10 21478.04 21046.16 1055.68 o
8 8 -10 125.34 191.88 407.09 o
0 10 -10 66298.85 64934.14 2795.52 o
2 10 -10 2115.62 1720.05 279.59 o
4 10 -10 35137.56 36263.94 1382.37 o
6 10 -10 965.18 1204.47 196.83 o
8 10 -10 7407.96 8190.89 1143.93 o
2 12 -10 55522.59 52642.20 2056.77 o
4 12 -10 1009.80 951.44 250.23 o
6 12 -10 15636.13 16719.06 826.86 o
8 12 -10 164.58 63.30 339.18 o
0 14 -10 66176.51 65071.93 3077.74 o
2 14 -10 217.76 398.46 196.89 o
4 14 -10 32919.12 35170.16 1499.42 o
6 14 -10 801.83 696.19 228.39 o
8 14 -10 6161.49 4878.42 938.54 o
2 16 -10 40223.25 37261.71 1364.77 o
4 16 -10 680.84 716.69 257.66 o
6 16 -10 17574.34 18317.32 860.65 o
0 18 -10 53082.84 54226.19 2324.56 o
2 18 -10 41.98 73.34 170.20 o
4 18 -10 28042.18 26040.90 2152.32 o
6 18 -10 25.66 420.43 197.62 o
2 20 -10 41226.15 39892.63 1966.21 o
4 20 -10 527.75 385.29 378.66 o
6 20 -10 15588.70 15886.47 1243.94 o
0 22 -10 35447.56 34376.29 2229.58 o
2 22 -10 1914.04 1689.45 238.70 o
4 22 -10 20147.37 19008.28 997.93 o
6 22 -10 923.08 1213.46 330.88 o
2 24 -10 23631.17 22378.47 1089.69 o
4 24 -10 1601.80 1436.43 288.76 o
6 24 -10 12675.51 12167.68 914.04 o
0 26 -10 27482.47 25098.06 1550.26 o
2 26 -10 450.52 176.51 224.75 o
4 26 -10 14764.45 15774.09 995.05 o
6 26 -10 411.89 801.03 334.91 o
2 28 -10 20863.45 21399.46 983.12 o
4 28 -10 868.04 537.30 398.76 o
6 28 -10 10277.08 10345.21 767.86 o
0 30 -10 18982.29 19620.59 1229.26 o
2 30 -10 838.03 600.76 241.71 o
4 30 -10 14138.73 13790.10 1159.84 o
6 30 -10 0.27 253.29 1083.19 o
2 32 -10 13544.26 13030.28 1047.70 o
4 32 -10 796.14 682.53 288.24 o
0 34 -10 14188.48 15432.91 958.63 o
2 34 -10 117.64 258.71 306.26 o
4 34 -10 10519.74 11483.06 791.88 o
2 36 -10 11504.52 11532.33 780.95 o
4 36 -10 868.09 983.50 325.93 o
0 38 -10 9452.48 8450.07 891.13 o
2 38 -10 187.77 150.36 251.52 o
4 38 -10 5410.55 6800.51 561.67 o
2 40 -10 7790.82 8158.53 625.29 o
0 42 -10 6888.88 6823.60 696.88 o
2 42 -10 173.36 384.55 329.20 o
1 1 -9 49244.75 47710.64 1520.91 o
3 1 -9 28005.46 26614.55 829.54 o
5 1 -9 28961.02 28904.01 1211.76 o
7 1 -9 7805.56 8649.48 602.74 o
1 3 -9 15917.77 15692.01 597.77 o
3 3 -9 15741.87 15403.69 586.79 o
5 3 -9 38722.29 39250.67 1552.81 o
7 3 -9 12853.40 12875.73 743.15 o
1 5 -9 74939.02 79005.72 2212.97 o
3 5 -9 51650.28 51779.33 1538.78 o
5 5 -9 13222.31 12008.99 776.22 o
7 5 -9 5160.38 4982.86 416.40 o
1 7 -9 37467.63 37692.51 970.70 o
3 7 -9 30291.19 29282.52 1265.11 o
5 7 -9 22573.68 21314.38 949.53 o
7 7 -9 18789.09 18214.09 963.52 o
1 9 -9 67517.30 67705.84 2001.96 o
3 9 -9 44100.76 43084.46 1365.33 o
5 9 -9 14495.27 14991.08 670.10 o
7 9 -9 7775.43 7906.61 741.93 o
1 11 -9 19036.49 19837.18 774.50 o
3 11 -9 26989.92 24748.04 935.03 o
5 11 -9 15860.54 16455.93 1258.99 o
7 11 -9 13483.07 11970.20 807.52 o
1 13 -9 45117.06 42662.05 1567.92 o
3 13 -9 38824.38 37896.03 1995.55 o
5 13 -9 13117.69 12106.25 801.65 o
7 13 -9 5693.02 6802.49 493.34 o
1 15 -9 32161.03 29123.35 987.67 o
3 15 -9 19913.65 19867.79 1373.31 o
5 15 -9 16255.27 15473.43 1241.53 o
7 15 -9 5873.02 6190.52 569.61 o
1 17 -9 36253.80 33034.61 1095.98 o
3 17 -9 22431.25 19950.63 1415.93 o
5 17 -9 8985.37 8622.41 701.41 o
7 17 -9 5983.85 6343.41 625.94 o
1 19 -9 25983.16 24218.27 1226.32 o
3 19 -9 31267.94 26684.67 1264.94 o
5 19 -9 10644.61 10750.98 642.72 o
7 19 -9 5448.60 4942.25 593.32 o
1 21 -9 11413.87 10081.61 524.03 o
3 21 -9 25082.04 22088.72 1085.64 o
5 21 -9 16472.10 15238.93 1052.40 o
7 21 -9 6973.74 7779.56 562.64 o
1 23 -9 40803.01 40794.04 1714.42 o
3 23 -9 29361.97 26916.41 2269.82 o
5 23 -9 5483.59 4961.93 1209.54 o
7 23 -9 3471.69 4074.19 679.01 o
1 25 -9 9199.27 7922.95 740.76 o
3 25 -9 10094.82 10602.83 653.73 o
5 25 -9 10074.35 8314.54 591.41 o
7 25 -9 7477.77 7646.61 672.83 o
1 27 -9 18059.10 18256.51 1061.01 o
3 27 -9 21645.58 19357.53 950.94 o
5 27 -9 7778.22 8276.87 1145.16 o
7 27 -9 4268.05 3708.63 515.30 o
1 29 -9 8289.58 8376.61 673.39 o
3 29 -9 15064.49 14552.29 790.86 o
5 29 -9 7864.29 7588.61 596.21 o
1 31 -9 16656.34 17424.94 739.00 o
3 31 -9 6699.38 5952.98 470.24 o
5 31 -9 6507.01 5406.71 915.92 o
1 33 -9 11670.80 11059.69 628.38 o
3 33 -9 5874.52 5272.12 636.83 o
5 33 -9 6773.35 6492.01 539.26 o
1 35 -9 6498.06 6290.08 571.87 o
3 35 -9 3389.44 3313.38 402.79 o
5 35 -9 5286.64 4351.81 541.05 o
1 37 -9 7203.62 7680.08 469.05 o
3 37 -9 5128.92 5786.15 660.37 o
5 37 -9 4248.22 4432.90 480.21 o
1 39 -9 2962.27 3109.33 365.18 o
3 39 -9 1928.33 1404.26 401.70 o
1 41 -9 10200.50 10165.90 666.05 o
3 41 -9 5385.77 6014.62 494.67 o
1 43 -9 2882.42 2474.76 523.22 o
3 43 -9 3152.30 3706.28 411.51 o
1 45 -9 3551.95 3697.91 490.52 o
0 0 -8 274538.19 286191.91 22999.89 o
4 0 -8 42804.49 42216.39 2525.57 o
8 0 -8 9089.71 6335.14 1092.94 o
2 2 -8 83756.38 85277.52 2305.04 o
4 2 -8 15.29 299.11 156.45 o
6 2 -8 58464.16 59708.13 2175.00 o
8 2 -8 402.53 -62.50 318.52 o
0 4 -8 124620.20 132035.03 5911.58 o
2 4 -8 4313.07 4123.79 210.65 o
4 4 -8 49228.89 44971.06 2143.06 o
6 4 -8 693.51 438.50 206.30 o
8 4 -8 8837.38 9189.06 835.09 o
2 6 -8 86772.25 84200.73 1962.02 o
4 6 -8 2239.75 1714.72 230.68 o
6 6 -8 45302.62 43688.80 2126.02 o
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