#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015305.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_2015305_Fobs
loop_
_publ_author_name
'Lu, Li-Ping'
'Yao, Shu-Qin'
'Zhu, Miao-Li'
_publ_section_title
;
cis-Diaqua[(E)-2-(2-oxidobenzylideneamino-\k^2^N,O)benzoato-\kO]copper(II):
tubes built from O---H···O hydrogen-bonding,
\p--\p and C---H···\p interactions
;
_journal_coeditor_code GD3011
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first m220
_journal_page_last m222
_journal_volume 62
_journal_year 2006
_space_group_IT_number 148
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 46.26300
_cell_length_b 46.2630
_cell_length_c 7.2030
_exptl_crystal_F_000 6228.00
_reflns_d_resolution_high 0.7709
_[local]_cod_data_source_file gd3011Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' ysq2-s R = 0.07 '
_shelx_refln_list_code 4
_shelx_f_calc_maximum 1110.29
_shelx_f_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-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
_refln_sint/lambda
0 3 0 783145.56 705551.50 10570.15 o 0.03744
-2 4 0 132409.44 79330.91 700.46 o 0.04323
-1 5 0 47137.30 91340.67 5035.53 o 0.05719
0 6 0 93.08 3394.13 480.66 o 0.07488
-5 7 0 90198.63 78828.58 1769.10 o 0.07794
-2 7 0 935.68 741.15 265.83 o 0.07794
-7 8 0 296.14 70.12 262.12 o 0.09422
-4 8 0 286.42 162.71 195.82 o 0.08646
-1 8 0 131916.30 156322.02 3326.71 o 0.09422
-6 9 0 760164.19 821244.44 14963.14 o 0.09905
-3 9 0 216418.13 241470.59 5555.44 o 0.09905
0 9 0 206931.56 211923.88 4449.87 o 0.11232
-8 10 0 8368.40 5863.25 495.86 o 0.11438
-5 10 0 96963.88 92567.18 3225.99 o 0.10808
-2 10 0 64981.82 81341.65 2290.08 o 0.11438
-10 11 0 40257.91 58249.30 2465.59 o 0.13148
-7 11 0 8138.12 6900.25 507.72 o 0.12035
-4 11 0 2129.94 1656.73 288.35 o 0.12035
-1 11 0 36047.90 42561.10 2194.96 o 0.13148
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-6 12 0 14457.82 22024.76 1352.24 o 0.12969
-3 12 0 6488.92 8987.20 993.88 o 0.13499
0 12 0 157067.86 171412.28 4597.34 o 0.14976
-11 13 0 228226.89 227577.13 4235.88 o 0.15131
-8 13 0 3144.99 2093.71 408.82 o 0.14174
-5 13 0 203466.81 225665.31 5289.73 o 0.14174
-2 13 0 11187.03 7862.12 474.08 o 0.15131
-13 14 0 85235.28 86518.68 2039.46 o 0.16882
-10 14 0 456961.03 504229.50 9760.71 o 0.15587
-7 14 0 133192.28 117951.04 4298.93 o 0.15131
-4 14 0 23524.75 21028.91 722.59 o 0.15587
-1 14 0 9829.96 10997.54 1108.84 o 0.16882
-12 15 0 127137.26 132798.61 2890.39 o 0.17157
-9 15 0 99.70 591.35 541.89 o 0.16319
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-3 15 0 68651.16 56093.07 1352.93 o 0.17157
0 15 0 50523.59 49295.25 1920.48 o 0.18720
-14 16 0 9233.76 11482.64 855.47 o 0.18844
-11 16 0 22731.06 21569.93 1562.23 o 0.17693
-5 16 0 6055.63 6052.65 535.70 o 0.17693
-2 16 0 6649.87 7690.90 854.92 o 0.18844
-16 17 0 71759.42 66725.80 2011.20 o 0.20620
-13 17 0 473.52 433.08 493.61 o 0.19212
-10 17 0 35727.13 42249.48 1442.60 o 0.18468
-7 17 0 47343.21 49562.23 1744.85 o 0.18468
-4 17 0 123484.95 130412.43 2955.87 o 0.19212
-1 17 0 126302.05 106327.15 2691.81 o 0.20620
-15 18 0 41023.39 38601.35 2127.07 o 0.20845
-12 18 0 42.69 257.08 472.28 o 0.19811
-9 18 0 36101.46 32894.53 1913.42 o 0.19454
-6 18 0 12170.21 9772.43 764.07 o 0.19811
-3 18 0 2611.89 2060.44 535.40 o 0.20845
0 18 0 6306.99 6978.62 761.05 o 0.22464
-17 19 0 28671.34 31832.82 1431.59 o 0.22567
-14 19 0 56313.17 59913.69 1964.08 o 0.21289
-11 19 0 12.56 1228.40 508.84 o 0.20620
-8 19 0 2852.60 3109.46 555.54 o 0.20620
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-2 19 0 94858.47 97446.10 2666.96 o 0.22567
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-16 20 0 18937.16 26348.60 1455.56 o 0.22876
-13 20 0 32707.75 34318.47 1541.65 o 0.21937
-10 20 0 112030.59 106660.66 3442.50 o 0.21616
-7 20 0 213565.78 211705.28 4316.57 o 0.21937
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-1 20 0 117208.30 99412.55 3311.94 o 0.24359
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-9 21 0 6058.64 5413.87 656.44 o 0.22773
-6 21 0 1365.07 1679.86 505.80 o 0.23381
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0 21 0 36.41 360.34 538.18 o 0.26207
-20 22 0 98939.23 96161.84 2865.61 o 0.26296
-17 22 0 27749.38 27134.58 2172.19 o 0.24928
-14 22 0 16421.13 15325.09 1045.29 o 0.24070
-11 22 0 13473.29 11634.79 1064.50 o 0.23777
-8 22 0 83116.79 77972.43 2057.58 o 0.24070
-5 22 0 108445.36 112906.21 2693.55 o 0.24928
-2 22 0 104188.73 97563.66 3933.44 o 0.26296
-22 23 0 70287.67 73245.66 2357.43 o 0.28100
-19 23 0 2861.81 2870.54 638.50 o 0.26562
-16 23 0 107826.00 119040.02 3304.52 o 0.25484
-13 23 0 2008.52 2372.15 670.86 o 0.24928
-10 23 0 321.16 249.55 455.67 o 0.24928
-7 23 0 32978.79 36387.44 1556.31 o 0.25484
-4 23 0 48894.13 53702.71 1989.33 o 0.26562
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-6 24 0 2772.82 3993.40 706.05 o 0.26998
-3 24 0 30107.44 28392.39 1591.09 o 0.28266
0 24 0 12207.26 12062.21 1032.39 o 0.29951
-23 25 0 13626.19 19899.08 1528.43 o 0.30029
-20 25 0 60679.11 59224.43 2218.60 o 0.28595
-17 25 0 117838.84 99526.75 2929.46 o 0.27597
-14 25 0 16620.11 12245.26 1105.38 o 0.27084
-11 25 0 17225.45 19430.11 1163.18 o 0.27084
-8 25 0 80877.64 74715.89 2231.40 o 0.27597
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-2 25 0 3504.51 3692.61 657.41 o 0.30029
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-16 26 0 94623.82 95578.80 2780.12 o 0.28349
-13 26 0 335.02 541.09 484.50 o 0.28100
-10 26 0 2409.95 2895.72 688.13 o 0.28349
-7 26 0 99212.77 87691.34 2812.35 o 0.29081
-4 26 0 71203.99 62667.56 2164.05 o 0.30262
-1 26 0 145258.73 127083.04 3238.62 o 0.31842
-24 27 0 2797.36 3804.50 786.67 o 0.31988
-21 27 0 59965.01 49612.01 2118.64 o 0.30645
-18 27 0 7607.71 8082.43 1253.62 o 0.29716
-15 27 0 41088.04 41839.04 2149.13 o 0.29241
-12 27 0 171066.63 165317.42 4294.21 o 0.29241
-9 27 0 977.61 1087.24 620.96 o 0.29716
-6 27 0 235021.17 222794.00 4902.68 o 0.30645
-3 27 0 41286.04 42178.08 1925.40 o 0.31988
0 27 0 23809.26 25805.91 1493.24 o 0.33695
-26 28 0 19382.80 20121.41 2155.71 o 0.33765
-23 28 0 8593.52 8622.08 1027.46 o 0.32279
-20 28 0 2396.17 2988.06 824.59 o 0.31174
-17 28 0 67434.86 60324.63 2300.64 o 0.30492
-14 28 0 67039.95 62439.99 4116.47 o 0.30262
-11 28 0 67060.33 64818.34 2245.11 o 0.30492
-8 28 0 18553.76 17507.99 1174.73 o 0.31174
-5 28 0 42804.00 37975.27 1837.27 o 0.32279
-2 28 0 24246.82 26057.56 1710.89 o 0.33765
-28 29 0 1758.68 2373.24 764.14 o 0.35584
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-27 30 0 2268.01 3068.41 844.09 o 0.35715
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-12 30 0 42230.66 42707.47 1923.92 o 0.32639
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0 30 0 13200.25 12520.77 1327.76 o 0.37439
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-11 31 0 11460.50 13021.71 1195.51 o 0.33971
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-22 32 0 10085.04 9159.04 1169.76 o 0.35386
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-15 33 0 17210.84 18484.16 1461.16 o 0.35715
-12 33 0 18856.54 16914.33 1773.26 o 0.36105
-9 33 0 26079.33 23855.78 1800.99 o 0.36873
-6 33 0 2479.96 1896.67 932.11 o 0.37997
-3 33 0 35894.29 30820.41 2740.02 o 0.39445
0 33 0 1452.27 2425.27 1258.56 o 0.41183
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-14 34 0 10249.98 11225.00 1506.77 o 0.36937
-11 34 0 5213.65 5914.13 1146.26 o 0.37502
-8 34 0 2336.12 2655.99 956.63 o 0.38425
-5 34 0 3180.08 1421.09 914.89 o 0.39681
-2 34 0 19037.89 18469.64 2327.65 o 0.41240
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-31 35 0 69301.41 67789.29 3225.16 o 0.41409
-28 35 0 9083.66 8647.30 1610.89 o 0.40033
-25 35 0 21305.98 23259.75 2466.31 o 0.38968
-22 35 0 1331.67 2162.42 919.05 o 0.38242
-19 35 0 471.14 0.78 747.52 o 0.37873
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-13 35 0 1232.47 2554.33 962.21 o 0.38242
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-9 36 0 11.23 523.20 932.27 o 0.40497
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-6 42 0 3946.81 3801.72 1563.96 o 0.49101
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