#------------------------------------------------------------------------------
#$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $
#$Revision: 819 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017238.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_2017238_Fobs
loop_
_publ_author_name
'Al-Far, Rawhi H.'
'Haddad, Salim F.'
'Ali, Basem Fares'
_publ_section_title
;
 Three-dimensional framework structures: isomorphous
 bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidometallate(II) salts
 with Cd^II^ and Mn^II^
;
_journal_coeditor_code           GA3128
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m324
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.073
_cell_angle_beta                 86.866
_cell_angle_gamma                65.606
_cell_length_a                   8.8759
_cell_length_b                   10.7198
_cell_length_c                   14.1366
_exptl_crystal_F_000             884.00
_reflns_d_resolution_high        0.8331
_[local]_cod_data_source_file    ga3128Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' bt510 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            356.57
_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'
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 3022.21 3113.85 123.66 o
2 0 0 6275.22 6149.48 306.57 o
3 0 0 9403.75 8907.94 444.25 o
4 0 0 10726.92 9449.93 474.45 o
5 0 0 4075.28 4144.53 223.18 o
6 0 0 774.94 821.03 72.77 o
7 0 0 471.60 364.32 56.72 o
8 0 0 15.63 21.35 45.03 o
9 0 0 67.27 29.36 54.07 o
-9 1 0 42.04 71.57 54.79 o
-8 1 0 375.34 387.83 96.91 o
-7 1 0 465.84 403.31 60.14 o
-6 1 0 800.26 665.37 150.48 o
-5 1 0 781.53 746.00 106.62 o
-4 1 0 2991.16 2862.42 158.81 o
-3 1 0 7664.99 8058.79 322.05 o
-2 1 0 6324.48 6872.74 232.43 o
-1 1 0 173.32 189.14 10.89 o
0 1 0 333.19 362.05 10.46 o
1 1 0 12255.56 12718.28 423.83 o
2 1 0 20.40 37.64 11.46 o
3 1 0 46398.86 46433.55 1810.57 o
4 1 0 20171.78 19921.10 782.61 o
5 1 0 3879.43 3680.14 153.12 o
6 1 0 7002.89 6280.95 329.71 o
7 1 0 701.03 530.39 70.32 o
8 1 0 980.97 914.19 87.58 o
9 1 0 7.35 -7.79 46.00 o
10 1 0 160.11 121.16 63.78 o
-8 2 0 531.85 525.08 130.06 o
-7 2 0 1644.69 1834.77 265.51 o
-6 2 0 576.41 539.89 69.20 o
-5 2 0 921.33 853.58 73.04 o
-4 2 0 17.71 3.56 14.86 o
-3 2 0 10357.41 10204.92 345.32 o
-2 2 0 2204.28 2117.11 76.64 o
-1 2 0 48998.64 47983.65 1590.64 o
0 2 0 463.84 433.13 16.07 o
1 2 0 2051.83 2069.80 72.22 o
2 2 0 2531.34 2538.88 88.80 o
3 2 0 6842.82 6688.94 226.80 o
4 2 0 5466.43 5520.98 221.84 o
5 2 0 1181.79 1177.01 57.11 o
6 2 0 685.99 515.41 53.67 o
7 2 0 3090.72 2802.51 167.35 o
8 2 0 2583.57 2201.48 144.00 o
9 2 0 385.80 279.77 71.96 o
10 2 0 421.53 430.62 78.73 o
-8 3 0 0.53 -8.10 56.11 o
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-6 3 0 698.68 767.26 97.30 o
-5 3 0 8.42 -20.66 20.66 o
-4 3 0 1323.37 1282.86 56.65 o
-3 3 0 18.67 28.07 12.67 o
-2 3 0 32625.46 33314.59 1108.23 o
-1 3 0 5456.25 5470.19 213.90 o
0 3 0 7360.60 7287.53 244.93 o
1 3 0 35918.26 37995.54 1130.98 o
2 3 0 1333.97 1427.01 53.64 o
3 3 0 4541.24 4306.58 149.60 o
4 3 0 8991.70 8986.39 305.38 o
5 3 0 10860.43 10963.09 371.02 o
6 3 0 3288.08 3397.06 165.10 o
7 3 0 4417.77 4188.37 182.75 o
8 3 0 1486.97 1678.93 91.80 o
9 3 0 147.49 134.92 39.15 o
10 3 0 4.30 48.56 41.71 o
-7 4 0 171.27 217.01 60.74 o
-6 4 0 8.39 4.87 43.63 o
-5 4 0 1003.33 1054.23 55.66 o
-4 4 0 1460.50 1510.14 68.07 o
-3 4 0 2425.93 2409.04 90.79 o
-2 4 0 5755.85 5314.70 183.60 o
-1 4 0 11076.73 11035.22 371.15 o
0 4 0 2284.30 2256.90 80.48 o
1 4 0 729.26 785.00 31.72 o
2 4 0 315.30 353.57 18.48 o
3 4 0 136.97 165.71 15.05 o
4 4 0 164.28 162.34 16.63 o
5 4 0 740.20 684.49 36.43 o
6 4 0 2061.03 2098.07 83.22 o
7 4 0 3093.82 2905.23 134.59 o
8 4 0 4550.66 4067.90 181.70 o
9 4 0 84.61 94.72 37.22 o
10 4 0 717.67 630.76 65.29 o
-7 5 0 4.59 31.86 55.91 o
-6 5 0 7.67 -43.73 43.73 o
-5 5 0 731.40 786.48 49.28 o
-4 5 0 4343.89 4581.08 167.36 o
-3 5 0 3949.39 3575.75 132.34 o
-2 5 0 1087.28 971.08 51.20 o
-1 5 0 1989.21 1982.12 74.47 o
0 5 0 8483.44 8437.33 285.68 o
1 5 0 1196.80 1134.37 44.43 o
2 5 0 3819.83 3720.31 150.89 o
3 5 0 9344.18 9620.06 325.71 o
4 5 0 36080.18 34129.35 1329.86 o
5 5 0 96.79 99.55 17.70 o
6 5 0 96.14 115.08 28.05 o
7 5 0 1839.75 1820.58 94.46 o
8 5 0 3376.98 3279.42 153.42 o
9 5 0 51.23 72.61 34.87 o
10 5 0 101.66 90.83 41.90 o
-6 6 0 334.52 462.62 125.86 o
-5 6 0 45.19 49.02 27.97 o
-4 6 0 789.92 883.40 51.01 o
-3 6 0 5346.85 5049.30 211.68 o
-2 6 0 776.44 833.49 42.61 o
-1 6 0 6319.02 6205.33 214.51 o
0 6 0 271.64 303.40 21.33 o
1 6 0 8115.22 8374.78 284.34 o
2 6 0 72.60 103.95 17.47 o
3 6 0 1201.45 1102.54 45.37 o
4 6 0 5456.44 5465.74 190.58 o
5 6 0 3275.66 3136.54 137.76 o
6 6 0 7078.51 7239.60 253.65 o
7 6 0 6868.87 6873.02 286.12 o
8 6 0 226.59 264.14 55.60 o
9 6 0 1530.52 1631.25 208.14 o
10 6 0 398.81 355.63 53.56 o
-5 7 0 3.51 -40.63 40.63 o
-4 7 0 983.68 1001.93 59.02 o
-3 7 0 1714.74 1666.79 73.01 o
-2 7 0 793.65 789.74 44.04 o
-1 7 0 19.47 -1.19 15.64 o
0 7 0 1409.87 1358.41 67.05 o
1 7 0 115.42 163.97 21.83 o
2 7 0 424.48 389.11 33.96 o
3 7 0 4199.10 4074.64 207.44 o
4 7 0 5036.00 4875.40 171.62 o
5 7 0 949.26 908.67 44.76 o
6 7 0 63.96 54.26 20.40 o
7 7 0 694.16 757.49 77.27 o
8 7 0 2128.36 2284.65 116.72 o
9 7 0 8.49 41.82 33.23 o
10 7 0 634.52 602.81 62.20 o
-4 8 0 66.41 102.23 34.74 o
-3 8 0 636.97 674.53 53.07 o
-2 8 0 197.44 214.27 31.41 o
-1 8 0 5.36 -11.88 20.95 o
0 8 0 3469.69 3483.74 148.85 o
1 8 0 315.70 316.26 40.53 o
2 8 0 451.89 454.41 37.20 o
3 8 0 334.57 318.92 38.28 o
4 8 0 1467.02 1437.76 102.65 o
5 8 0 5209.07 5027.45 210.18 o
6 8 0 463.02 404.06 38.85 o
7 8 0 1129.88 1083.26 84.38 o
8 8 0 480.38 555.58 64.91 o
9 8 0 124.01 160.62 50.16 o
10 8 0 379.46 517.51 74.05 o
-3 9 0 304.56 348.30 68.73 o
-2 9 0 263.72 207.34 34.23 o
-1 9 0 990.50 1034.11 75.53 o
0 9 0 780.04 915.00 57.23 o
1 9 0 171.58 184.43 31.56 o
2 9 0 350.14 381.27 59.60 o
3 9 0 546.24 636.90 58.20 o
4 9 0 1241.71 1166.75 66.81 o
5 9 0 754.49 859.91 101.20 o
6 9 0 1.18 -1.16 24.48 o
7 9 0 12.50 25.21 41.66 o
8 9 0 12.21 -30.94 40.38 o
9 9 0 144.00 187.32 52.01 o
-2 10 0 358.04 352.76 55.46 o
-1 10 0 724.79 755.80 56.64 o
0 10 0 452.11 471.93 44.59 o
1 10 0 1389.74 1419.20 77.54 o
2 10 0 644.26 726.30 51.01 o
3 10 0 2068.31 2131.36 104.12 o
4 10 0 165.37 153.93 31.93 o
5 10 0 168.42 162.46 32.66 o
6 10 0 52.88 58.96 29.50 o
7 10 0 28.72 18.57 44.90 o
8 10 0 24.85 -18.02 40.97 o
9 10 0 3.27 0.79 65.39 o
0 11 0 148.43 148.45 96.05 o
1 11 0 234.63 202.37 35.06 o
2 11 0 300.39 358.66 40.67 o
3 11 0 1408.13 1377.74 80.38 o
4 11 0 35.18 -4.62 28.62 o
5 11 0 738.21 832.57 83.33 o
6 11 0 21.21 34.26 30.78 o
7 11 0 777.76 1077.72 108.12 o
8 11 0 23.99 23.43 47.07 o
3 12 0 219.42 237.97 39.68 o
4 12 0 78.76 109.65 49.95 o
5 12 0 83.24 122.06 39.57 o
6 12 0 159.05 108.19 39.04 o
-5 -12 1 10.42 -7.82 33.55 o
-4 -12 1 542.30 646.98 58.88 o
-7 -11 1 10.53 39.50 34.45 o
-6 -11 1 30.49 61.80 32.68 o
-5 -11 1 43.51 8.71 30.60 o
-4 -11 1 13.96 26.32 28.47 o
-3 -11 1 760.62 799.02 60.10 o
-2 -11 1 137.35 197.41 46.35 o
-1 -11 1 230.00 262.47 67.95 o
-9 -10 1 474.05 528.76 75.16 o
-8 -10 1 1349.10 1423.76 112.24 o
-7 -10 1 464.10 490.60 86.14 o
-6 -10 1 344.55 408.14 44.21 o
-5 -10 1 4.34 -17.49 26.38 o
-4 -10 1 5.41 -2.28 26.70 o
-3 -10 1 1686.28 1716.90 88.60 o
-2 -10 1 22.59 10.09 22.75 o
-1 -10 1 1504.80 1508.15 126.29 o
0 -10 1 87.31 92.42 46.94 o
1 -10 1 76.20 139.47 42.14 o
-9 -9 1 115.78 90.41 50.42 o
-8 -9 1 681.84 730.97 132.16 o
-7 -9 1 702.40 704.72 56.79 o
-6 -9 1 630.55 651.24 51.26 o
-5 -9 1 917.71 906.48 58.80 o
-4 -9 1 1191.17 1215.73 69.36 o
-3 -9 1 2099.58 2130.10 101.77 o
-2 -9 1 3048.78 2949.62 114.57 o
-1 -9 1 48.59 47.94 51.63 o
0 -9 1 3413.73 3532.23 154.05 o
1 -9 1 198.89 189.07 31.36 o
2 -9 1 0.58 30.49 33.84 o
3 -9 1 105.25 152.21 42.88 o
-10 -8 1 640.44 637.13 77.39 o
-9 -8 1 855.34 789.47 80.54 o
-8 -8 1 561.29 452.87 59.49 o
-7 -8 1 274.92 315.09 37.75 o
-6 -8 1 3101.69 3272.62 145.83 o
-5 -8 1 2701.80 2730.74 141.51 o
-4 -8 1 2803.33 2560.94 116.21 o
-3 -8 1 829.58 876.00 73.50 o
-2 -8 1 994.19 1002.07 57.01 o
-1 -8 1 270.23 273.12 46.76 o
0 -8 1 121.80 154.86 26.55 o
1 -8 1 581.82 603.67 45.15 o
2 -8 1 32.72 52.80 26.37 o
3 -8 1 261.13 257.54 37.44 o
4 -8 1 61.20 57.34 38.47 o
-10 -7 1 419.29 439.78 56.53 o
-9 -7 1 431.08 481.01 52.88 o
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-4 -7 1 1395.40 1324.24 55.71 o
-3 -7 1 31714.35 30941.40 1033.83 o
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-1 -7 1 3329.29 3267.10 138.36 o
0 -7 1 19.30 10.90 17.86 o
1 -7 1 4758.91 4671.93 166.31 o
2 -7 1 362.23 344.49 29.02 o
3 -7 1 80.04 90.51 20.37 o
4 -7 1 53.86 13.32 26.62 o
5 -7 1 15.85 -25.72 60.40 o
-10 -6 1 11.61 14.39 38.04 o
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-6 -6 1 3678.75 3682.79 194.42 o
-5 -6 1 590.15 560.63 34.97 o
-4 -6 1 4476.42 4332.72 153.26 o
-3 -6 1 93.26 95.50 12.17 o
-2 -6 1 8518.50 8451.38 333.49 o
-1 -6 1 3683.96 3657.42 129.27 o
0 -6 1 6209.63 5874.08 312.85 o
1 -6 1 4284.94 3902.88 200.41 o
2 -6 1 530.78 519.00 37.30 o
3 -6 1 2.48 -12.96 18.45 o
4 -6 1 380.82 404.51 35.62 o
5 -6 1 1109.37 1176.31 64.66 o
6 -6 1 9.58 -8.99 52.25 o
-10 -5 1 451.30 484.47 73.80 o
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-8 -5 1 2.99 40.98 31.41 o
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-6 -5 1 1010.19 929.00 48.60 o
-5 -5 1 280.91 281.11 33.52 o
-4 -5 1 4591.03 4527.77 159.07 o
-3 -5 1 1413.27 1387.26 54.85 o
-2 -5 1 4254.58 4062.13 141.07 o
-1 -5 1 3052.26 3054.58 91.44 o
0 -5 1 6619.44 6469.59 221.11 o
1 -5 1 158.66 148.11 15.74 o
2 -5 1 1119.77 1007.65 76.10 o
3 -5 1 31.29 26.92 24.09 o
4 -5 1 2007.99 2103.94 87.07 o
5 -5 1 565.44 596.62 42.99 o
6 -5 1 12.72 22.78 46.06 o
-10 -4 1 195.97 289.30 49.09 o
-9 -4 1 271.27 297.65 64.85 o
-8 -4 1 8.02 -8.59 29.38 o
-7 -4 1 141.45 102.05 55.12 o
-6 -4 1 429.97 423.65 46.45 o
-5 -4 1 7963.14 8098.98 279.45 o
-4 -4 1 3405.11 3018.00 116.30 o
-3 -4 1 898.28 875.14 38.25 o
-2 -4 1 6989.56 7332.33 248.38 o
-1 -4 1 5482.65 5537.11 188.56 o
0 -4 1 4833.26 4738.72 183.83 o
1 -4 1 292.25 261.04 21.00 o
2 -4 1 622.16 652.60 35.48 o
3 -4 1 11265.15 11130.98 378.29 o
4 -4 1 13458.88 13164.41 449.18 o
5 -4 1 1766.72 1727.67 121.94 o
6 -4 1 23.99 84.25 45.23 o
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-10 -3 1 7.30 15.94 55.05 o
-9 -3 1 1505.35 1575.30 92.51 o
-8 -3 1 1193.43 1101.10 79.22 o
-7 -3 1 2774.83 2478.09 168.08 o
-6 -3 1 14467.92 14858.71 567.49 o
-5 -3 1 5863.11 6061.43 211.91 o
-4 -3 1 2912.09 3219.37 116.45 o
-2 -3 1 8275.03 8868.44 298.79 o
-1 -3 1 8437.08 8963.63 300.89 o
0 -3 1 14.18 2.95 4.67 o
1 -3 1 47.98 14.78 10.31 o
2 -3 1 6974.13 7172.07 244.34 o
3 -3 1 2833.95 2964.07 108.15 o
4 -3 1 2754.91 2769.95 104.17 o
5 -3 1 2618.26 2735.36 146.22 o
6 -3 1 1371.92 1431.08 223.22 o
7 -3 1 1991.55 2171.88 254.80 o
8 -3 1 57.35 9.15 54.70 o
-10 -2 1 87.95 98.81 89.75 o
-9 -2 1 2.72 16.90 35.26 o
-8 -2 1 3488.92 3157.29 147.35 o
-7 -2 1 3094.41 3149.68 270.25 o
-6 -2 1 43.84 52.68 17.55 o
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-3 -2 1 23803.52 23622.22 789.24 o
-2 -2 1 3272.80 3021.17 105.41 o
-1 -2 1 8559.19 9031.62 302.26 o
0 -2 1 3202.44 3476.18 101.42 o
2 -2 1 6887.56 7095.04 241.13 o
3 -2 1 3547.33 3602.00 127.71 o
4 -2 1 708.67 638.88 39.04 o
5 -2 1 8907.42 8830.25 357.37 o
6 -2 1 108.68 21.27 38.68 o
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-10 -1 1 0.91 -64.90 117.00 o
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-6 -1 1 7638.90 7393.06 300.80 o
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-4 -1 1 31042.15 29692.51 1162.14 o
-3 -1 1 244.49 319.62 23.23 o
-2 -1 1 32791.28 30456.10 2059.05 o
-1 -1 1 270.24 273.82 12.70 o
0 -1 1 7751.93 8343.18 257.71 o
1 -1 1 11742.98 12850.03 483.69 o
2 -1 1 15990.91 16279.68 540.91 o
3 -1 1 30804.79 31349.64 1041.18 o
4 -1 1 330.91 258.24 22.39 o
5 -1 1 616.57 479.27 52.08 o
6 -1 1 1316.81 1332.36 96.54 o
7 -1 1 479.43 526.75 66.48 o
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-7 0 1 2141.76 2127.27 252.57 o
-6 0 1 1217.58 1286.45 97.70 o
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-1 0 1 6947.52 6617.90 257.94 o
0 0 1 0.90 -1.67 1.67 o
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1 1 1 3605.45 4085.22 202.18 o
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5 1 1 348.14 323.85 37.37 o
6 1 1 9630.57 9336.09 475.99 o
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9 1 1 3.47 -45.56 45.56 o
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-4 2 1 13265.24 14069.82 708.19 o
-3 2 1 17557.03 18124.02 607.86 o
-2 2 1 2185.76 2261.24 81.28 o
-1 2 1 29.47 40.30 7.81 o
0 2 1 11112.32 11030.84 422.83 o
1 2 1 22079.61 23247.35 692.34 o
2 2 1 40118.63 39823.11 1323.29 o
3 2 1 5835.13 5853.34 231.99 o
4 2 1 237.65 192.35 29.94 o
5 2 1 8554.16 8589.50 432.98 o
6 2 1 2951.20 2552.28 334.84 o
7 2 1 7330.97 7164.70 373.14 o
8 2 1 847.32 769.51 77.27 o
9 2 1 88.81 19.18 45.06 o
10 2 1 942.87 924.99 104.45 o
-8 3 1 105.62 84.70 78.39 o
-7 3 1 2279.26 2567.17 311.40 o
-6 3 1 251.22 147.12 47.97 o
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-4 3 1 4017.75 3842.40 139.75 o
-3 3 1 469.29 438.39 27.56 o
-2 3 1 3.18 -0.94 12.23 o
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0 3 1 64892.67 65563.59 2175.18 o
1 3 1 7260.38 7680.25 298.32 o
2 3 1 54.00 60.09 20.33 o
3 3 1 14372.97 13897.81 465.01 o
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7 3 1 43.55 20.27 31.17 o
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