#------------------------------------------------------------------------------
#$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $
#$Revision: 1088 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017544.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_2017544_Fobs
loop_
_publ_author_name
'Broomfield, Lewis M.'
'Bochmann, Manfred'
'Wright, Joseph A.'
_publ_section_title
;
 2-(Diphenylphosphinoylmethyl)pyrrole--2-(diphenylphosphinomethyl)pyrrole
 (0.43/0.57) and
 tetrachlorido(5-diphenylphosphinomethyl-2<i>H</i>-pyrrole-\k^2^<i>N</i>,<i>P</i>)titanium(IV)
;
_journal_coeditor_code           EM3032
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m79
_journal_page_last               m82
_journal_volume                  66
_journal_year                    2010
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.159
_cell_angle_beta                 98.727
_cell_angle_gamma                100.588
_cell_length_a                   8.1481
_cell_length_b                   8.6323
_cell_length_c                   14.2020
_exptl_crystal_F_000             460.00
_reflns_d_resolution_high        0.8409
_[local]_cod_data_source_file    em3032IVsup3.hkl
_[local]_cod_data_source_block   IV
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 07JAW011 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            140.61
_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
2 0 0 17176.34 17590.27 73.30 o
3 0 0 87.28 107.44 40.70 o
4 0 0 3174.09 3306.24 59.34 o
5 0 0 75.48 53.12 51.86 o
6 0 0 590.66 608.70 59.51 o
7 0 0 153.70 206.87 77.77 o
8 0 0 0.14 9.92 116.51 o
9 0 0 410.80 317.21 129.36 o
-9 1 0 113.70 171.36 121.21 o
-8 1 0 354.38 312.07 118.21 o
-7 1 0 37.42 40.45 100.77 o
-6 1 0 77.11 86.03 58.88 o
-5 1 0 75.96 44.42 46.54 o
-4 1 0 17.82 52.76 37.16 o
-3 1 0 1409.60 1323.91 44.88 o
-2 1 0 65.85 75.63 31.48 o
1 1 0 1138.19 1184.92 44.78 o
2 1 0 1037.14 1056.56 28.56 o
3 1 0 0.32 3.90 23.56 o
4 1 0 3549.72 3529.76 73.36 o
5 1 0 107.52 203.11 55.33 o
6 1 0 141.19 98.82 63.56 o
7 1 0 1241.06 1120.65 73.69 o
8 1 0 508.97 518.84 121.40 o
9 1 0 686.45 771.04 127.11 o
-9 2 0 33.27 88.01 108.89 o
-8 2 0 381.71 357.52 120.34 o
-7 2 0 127.67 90.28 112.47 o
-6 2 0 32.04 20.49 102.49 o
-5 2 0 5.45 42.79 64.61 o
-4 2 0 2564.50 2500.67 77.30 o
-3 2 0 359.86 302.80 40.56 o
-2 2 0 408.94 409.38 38.46 o
-1 2 0 5318.43 5688.66 50.62 o
0 2 0 8085.78 8678.45 101.67 o
1 2 0 3.27 37.20 31.06 o
2 2 0 999.69 1083.70 36.97 o
3 2 0 3061.01 2823.28 71.60 o
4 2 0 240.83 221.51 36.43 o
5 2 0 1386.13 1378.96 68.30 o
6 2 0 14.40 174.65 131.82 o
7 2 0 1625.62 1612.34 79.46 o
8 2 0 46.37 113.75 91.32 o
-9 3 0 12.11 184.86 123.45 o
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-6 3 0 71.02 59.81 80.53 o
-5 3 0 821.33 767.07 60.78 o
-4 3 0 43.82 44.40 55.61 o
-3 3 0 140.50 79.89 38.08 o
-2 3 0 2293.15 2350.45 39.25 o
-1 3 0 2325.56 2424.01 38.50 o
0 3 0 3536.66 3744.29 48.75 o
1 3 0 5660.11 5538.42 77.11 o
2 3 0 459.98 484.65 49.39 o
3 3 0 1015.27 933.27 43.49 o
4 3 0 3621.69 3637.16 83.26 o
5 3 0 3.26 57.10 123.78 o
6 3 0 261.69 196.51 68.38 o
7 3 0 413.49 357.16 76.50 o
8 3 0 0.55 167.59 97.52 o
-9 4 0 58.72 182.45 126.97 o
-8 4 0 6.92 225.87 171.90 o
-7 4 0 246.60 331.52 99.42 o
-6 4 0 323.23 302.35 81.48 o
-5 4 0 168.28 74.01 60.77 o
-4 4 0 213.50 147.78 50.73 o
-3 4 0 1175.34 1202.52 48.19 o
-2 4 0 338.69 439.39 34.78 o
-1 4 0 744.78 699.23 32.30 o
0 4 0 708.63 723.19 40.85 o
1 4 0 1483.13 1485.77 63.76 o
2 4 0 99.77 144.19 47.23 o
3 4 0 294.82 373.33 62.92 o
4 4 0 6.82 55.54 74.99 o
5 4 0 45.71 61.63 65.91 o
6 4 0 61.81 111.85 69.88 o
7 4 0 97.33 160.96 77.79 o
-9 5 0 2.76 28.73 128.26 o
-8 5 0 13.61 130.59 149.81 o
-7 5 0 950.67 1063.76 116.41 o
-6 5 0 218.89 290.33 79.07 o
-5 5 0 0.40 27.99 66.55 o
-4 5 0 2410.69 2352.74 66.81 o
-3 5 0 593.47 589.68 49.83 o
-2 5 0 525.77 506.53 38.56 o
-1 5 0 865.37 808.34 34.83 o
0 5 0 67.12 30.58 43.91 o
1 5 0 1160.28 1145.71 53.95 o
2 5 0 1600.86 1565.46 64.60 o
3 5 0 222.86 178.99 61.11 o
4 5 0 1369.61 1331.17 73.96 o
5 5 0 81.74 129.51 68.79 o
6 5 0 251.60 242.62 75.22 o
7 5 0 718.31 664.81 86.71 o
-8 6 0 451.06 541.76 118.56 o
-7 6 0 1064.53 1067.29 117.46 o
-6 6 0 13.45 29.94 91.97 o
-5 6 0 0.43 24.26 82.96 o
-4 6 0 167.51 184.91 58.01 o
-3 6 0 8.68 4.31 50.48 o
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-1 6 0 446.78 388.33 53.36 o
0 6 0 167.82 201.03 54.64 o
1 6 0 96.18 93.02 55.76 o
2 6 0 955.19 916.79 64.17 o
3 6 0 871.56 846.38 67.76 o
4 6 0 54.41 62.44 91.71 o
5 6 0 437.01 563.27 93.78 o
6 6 0 34.40 146.45 96.81 o
-8 7 0 38.28 0.00 117.25 o
-7 7 0 405.32 503.73 109.27 o
-6 7 0 39.91 83.29 76.01 o
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-4 7 0 63.45 53.40 67.02 o
-3 7 0 138.14 106.01 66.51 o
-2 7 0 97.03 158.69 76.19 o
-1 7 0 15.00 63.03 67.99 o
0 7 0 1327.65 1423.29 100.89 o
1 7 0 0.13 15.23 72.29 o
2 7 0 3.91 21.39 75.50 o
3 7 0 175.71 186.35 79.34 o
4 7 0 474.96 590.88 94.48 o
5 7 0 80.42 82.23 131.02 o
-7 8 0 211.03 300.32 113.14 o
-6 8 0 142.62 65.92 97.87 o
-5 8 0 2.58 26.91 75.43 o
-4 8 0 380.06 478.66 151.14 o
-3 8 0 885.74 875.53 90.78 o
-2 8 0 241.55 167.97 82.51 o
-1 8 0 152.27 203.97 96.48 o
0 8 0 228.17 265.79 113.55 o
1 8 0 3.23 145.28 188.94 o
2 8 0 1612.56 1858.88 196.91 o
3 8 0 3.91 175.82 132.82 o
4 8 0 26.03 223.27 182.05 o
-6 9 0 12.04 80.73 146.70 o
-5 9 0 23.80 0.00 133.73 o
-4 9 0 96.16 174.96 97.13 o
-3 9 0 19.18 128.46 149.92 o
-2 9 0 11.16 269.27 153.97 o
-1 9 0 726.92 1100.10 125.64 o
0 9 0 8.17 242.72 197.27 o
1 9 0 483.19 818.14 225.98 o
2 9 0 56.25 206.91 187.02 o
-3 10 0 408.83 285.49 177.72 o
-2 10 0 494.21 543.75 180.60 o
-1 10 0 66.24 110.42 167.95 o
0 -10 1 116.98 289.03 176.37 o
1 -10 1 230.10 381.70 174.69 o
2 -10 1 382.01 316.82 165.84 o
-2 -9 1 308.77 675.48 265.67 o
-1 -9 1 213.24 336.76 181.42 o
0 -9 1 35.63 214.73 158.30 o
1 -9 1 4.37 22.04 163.25 o
2 -9 1 9.54 19.28 91.71 o
3 -9 1 266.06 298.35 98.27 o
4 -9 1 150.37 167.22 157.56 o
5 -9 1 13.53 70.92 135.32 o
6 -9 1 71.10 75.47 152.03 o
-4 -8 1 161.29 222.15 149.53 o
-3 -8 1 117.53 246.00 269.90 o
-2 -8 1 204.54 279.52 94.96 o
-1 -8 1 23.01 84.90 80.44 o
0 -8 1 553.99 668.73 91.95 o
1 -8 1 166.29 133.31 81.85 o
2 -8 1 118.56 114.20 66.54 o
3 -8 1 280.67 300.95 68.61 o
4 -8 1 2155.04 2207.04 89.20 o
5 -8 1 745.57 709.23 136.13 o
6 -8 1 17.13 83.65 103.08 o
7 -8 1 511.14 566.09 120.29 o
-5 -7 1 227.10 514.95 154.49 o
-4 -7 1 292.21 337.67 135.79 o
-3 -7 1 345.59 492.31 87.74 o
-2 -7 1 27.64 43.86 85.18 o
-1 -7 1 202.94 272.23 70.47 o
0 -7 1 435.33 582.62 82.54 o
1 -7 1 125.11 127.02 85.08 o
2 -7 1 425.62 422.10 69.69 o
3 -7 1 282.60 248.77 55.99 o
4 -7 1 787.12 769.79 62.50 o
5 -7 1 51.46 46.93 61.02 o
6 -7 1 526.94 742.28 130.08 o
7 -7 1 312.11 316.33 107.46 o
8 -7 1 87.27 104.67 116.78 o
-6 -6 1 87.87 211.41 97.18 o
-5 -6 1 3.25 137.15 74.06 o
-4 -6 1 599.37 597.49 72.27 o
-3 -6 1 118.60 214.26 67.06 o
-2 -6 1 150.01 268.15 74.39 o
-1 -6 1 463.00 479.88 64.25 o
0 -6 1 33.57 58.55 55.11 o
1 -6 1 1039.05 1188.95 94.98 o
2 -6 1 823.32 777.35 52.48 o
3 -6 1 111.20 99.55 53.16 o
4 -6 1 1728.11 1650.41 67.34 o
5 -6 1 5.67 0.00 61.51 o
6 -6 1 93.99 87.30 80.91 o
7 -6 1 208.57 238.79 87.46 o
8 -6 1 121.10 258.58 121.49 o
-7 -5 1 1164.93 1128.46 100.74 o
-6 -5 1 75.52 189.71 75.68 o
-5 -5 1 344.60 358.92 70.50 o
-4 -5 1 10.60 34.09 76.94 o
-3 -5 1 1.35 55.49 62.13 o
-2 -5 1 1801.52 1825.87 68.39 o
-1 -5 1 738.08 725.31 59.76 o
0 -5 1 751.07 774.81 50.76 o
1 -5 1 549.36 671.70 63.15 o
2 -5 1 9.83 0.00 42.26 o
3 -5 1 1074.60 1021.39 53.42 o
4 -5 1 101.38 98.98 53.19 o
5 -5 1 3.46 13.62 58.00 o
6 -5 1 58.56 79.77 78.57 o
7 -5 1 112.41 71.84 86.71 o
8 -5 1 779.82 850.14 127.12 o
9 -5 1 530.38 415.90 128.57 o
-7 -4 1 43.32 159.93 91.84 o
-6 -4 1 44.69 108.58 82.75 o
-5 -4 1 295.48 386.06 75.22 o
-4 -4 1 731.19 746.27 86.08 o
-3 -4 1 229.62 217.15 59.10 o
-2 -4 1 18.97 12.56 53.10 o
-1 -4 1 470.69 411.26 30.33 o
0 -4 1 6099.64 6130.49 66.70 o
1 -4 1 36.29 80.49 36.92 o
2 -4 1 80.79 67.72 38.56 o
3 -4 1 131.46 120.00 43.38 o
4 -4 1 104.15 80.91 48.65 o
5 -4 1 0.70 0.00 94.66 o
6 -4 1 434.81 486.88 85.29 o
7 -4 1 986.05 1102.45 92.87 o
8 -4 1 1.96 0.00 111.26 o
9 -4 1 6.71 94.46 126.77 o
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-6 -3 1 77.96 71.17 70.33 o
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-3 -3 1 4424.60 4313.18 71.71 o
-2 -3 1 2418.15 2437.62 55.52 o
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0 -3 1 2871.98 2779.07 53.40 o
1 -3 1 1376.10 1472.03 45.76 o
2 -3 1 883.29 926.95 39.45 o
3 -3 1 1181.71 1210.38 44.51 o
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5 -3 1 138.08 187.04 71.92 o
6 -3 1 121.74 80.85 80.37 o
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8 -3 1 811.55 823.31 99.45 o
9 -3 1 11.92 85.54 128.26 o
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2 -2 1 7571.82 8011.72 99.55 o
3 -2 1 2026.91 2075.90 62.66 o
4 -2 1 10.39 0.00 57.22 o
5 -2 1 130.78 120.11 41.55 o
6 -2 1 897.22 956.53 81.90 o
7 -2 1 1938.76 1902.44 102.17 o
8 -2 1 80.05 176.73 111.74 o
9 -2 1 0.31 82.38 122.66 o
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-8 -1 1 22.64 219.05 144.50 o
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-6 -1 1 84.43 226.61 64.44 o
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-3 -1 1 3669.87 3934.00 68.54 o
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2 -1 1 1207.49 1424.85 52.33 o
3 -1 1 1349.30 1397.58 60.26 o
4 -1 1 1588.75 1476.73 53.30 o
5 -1 1 267.44 266.11 50.78 o
6 -1 1 815.97 776.45 44.22 o
7 -1 1 14.82 32.28 101.39 o
8 -1 1 67.06 38.53 113.23 o
9 -1 1 28.80 145.40 119.60 o
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-8 0 1 185.17 173.64 109.85 o
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-6 0 1 3.48 78.71 98.56 o
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-3 0 1 12241.99 12818.85 176.30 o
-2 0 1 262.89 940.00 140.58 o
2 0 1 437.83 451.54 29.80 o
3 0 1 169.88 151.20 32.01 o
4 0 1 439.24 453.60 42.00 o
5 0 1 1923.84 1789.10 63.64 o
6 0 1 1023.33 996.66 56.51 o
7 0 1 0.56 0.00 95.00 o
8 0 1 24.12 77.40 107.76 o
9 0 1 0.15 116.04 127.04 o
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-8 1 1 6.00 103.86 105.01 o
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-6 1 1 75.69 94.45 101.46 o
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-4 1 1 8818.04 8979.97 160.76 o
-3 1 1 3596.89 3696.85 85.10 o
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1 1 1 40.14 63.18 19.12 o
2 1 1 378.95 305.40 30.95 o
3 1 1 207.66 166.30 28.27 o
4 1 1 2442.58 2379.65 56.66 o
5 1 1 113.10 130.42 50.60 o
6 1 1 268.98 202.60 62.07 o
7 1 1 39.31 0.00 100.04 o
8 1 1 1084.99 1054.26 124.85 o
-9 2 1 26.73 162.42 124.52 o
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0 2 1 1968.90 2204.16 51.66 o
1 2 1 1675.21 1624.55 42.33 o
2 2 1 252.89 221.45 28.27 o
3 2 1 4117.30 4109.51 46.60 o
4 2 1 3992.66 3653.74 75.18 o
5 2 1 642.31 589.74 71.98 o
6 2 1 0.09 75.50 62.82 o
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8 2 1 402.68 429.44 94.82 o
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-8 3 1 409.59 280.63 110.99 o
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-6 3 1 428.98 314.52 101.03 o
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1 3 1 4585.42 4739.60 94.46 o
2 3 1 2950.19 2910.90 47.98 o
3 3 1 2589.92 2578.76 85.57 o
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5 3 1 21.29 100.75 62.42 o
6 3 1 102.47 178.71 64.34 o
7 3 1 47.50 45.93 77.24 o
8 3 1 21.15 97.97 97.44 o
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-3 4 1 2880.01 2830.59 50.71 o
-2 4 1 212.54 259.49 37.28 o
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0 4 1 1127.98 1087.50 36.18 o
1 4 1 1786.89 1735.57 43.01 o
2 4 1 850.83 807.52 44.11 o
3 4 1 130.44 175.64 48.24 o
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5 4 1 27.06 66.03 63.82 o
6 4 1 2.39 102.60 69.76 o
7 4 1 33.68 101.87 77.17 o
-9 5 1 55.65 66.53 117.53 o
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-7 5 1 228.67 232.61 104.28 o
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0 5 1 1895.98 1873.79 57.30 o
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2 5 1 341.68 366.00 49.02 o
3 5 1 390.83 350.11 60.22 o
4 5 1 0.43 4.70 61.60 o
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0 7 1 152.23 141.83 66.05 o
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2 7 1 369.82 424.95 120.57 o
3 7 1 314.75 209.61 123.76 o
4 7 1 3.57 0.00 173.95 o
5 7 1 5.25 2.76 134.75 o
-7 8 1 199.58 168.11 108.68 o
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-5 8 1 18.64 0.00 94.32 o
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-3 8 1 252.93 162.89 83.90 o
-2 8 1 33.19 131.44 141.06 o
-1 8 1 104.60 266.03 104.19 o
0 8 1 200.85 310.45 116.13 o
1 8 1 365.15 393.06 159.01 o
2 8 1 1.89 55.98 126.71 o
3 8 1 296.66 497.84 136.97 o
-6 9 1 6.78 42.43 105.28 o
-5 9 1 0.15 0.00 160.63 o
-4 9 1 9.11 84.74 151.08 o
-3 9 1 149.18 207.43 153.40 o
-2 9 1 381.85 572.58 195.78 o
-1 9 1 136.43 232.05 204.55 o
0 9 1 200.51 209.35 123.92 o
1 9 1 400.42 442.40 166.60 o
2 9 1 169.36 339.13 139.11 o
-3 10 1 69.90 62.68 171.25 o
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0 -10 2 32.93 154.32 183.37 o
1 -10 2 1002.26 1030.58 194.30 o
2 -10 2 657.36 619.19 177.19 o
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1 -9 2 168.14 119.53 99.90 o
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