#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011448.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_2011448_Fobs
loop_
_publ_author_name
'Farrugia, Louis J.'
'Peacock, Robert D.'
'Stewart, Brian'
_publ_section_title
;
Lanthanide complexes of 2,2'-oxydiacetate:
Na~5~[M(C~4~H~4~O~5~)~3~](BF~4~)~2~·6H~2~O (M =
Nd, Sm or Gd)
;
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first e435
_journal_page_last e436
_journal_volume 56
_journal_year 2000
_space_group_IT_number 155
_symmetry_space_group_name_Hall 'R 3 2"'
_symmetry_space_group_name_H-M 'R 3 2 :H'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 9.7041
_cell_length_b 9.7041
_cell_length_c 28.0250
_exptl_crystal_F_000 1395.00
_reflns_d_resolution_high 0.7112
_[local]_cod_data_source_file qa0369IIIsup4.hkl
_[local]_cod_data_source_block III
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' Tris(oxodiacetato)gadoliniate(III) (NaBF4)2 (H2O)6'
_shelx_refln_list_code 3
_shelx_f_calc_maximum 453.38
#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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_meas
_refln_F_sigma
_refln_A_calc
_refln_B_calc
-1 2 0 211.6208 0.6519 211.9247 3.7430
0 3 0 183.6612 1.3476 189.3536 0.0000
-2 4 0 165.1958 0.9102 167.4988 23.6791
-1 5 0 193.7071 0.6241 193.3178 5.6800
-3 6 0 191.6544 1.1611 195.0486 -1.9103
0 6 0 156.2618 0.9004 158.8904 0.0000
-2 7 0 131.5250 1.4021 131.4174 -35.7401
-4 8 0 164.9170 1.3862 163.9748 5.1743
-1 8 0 110.9855 1.3010 107.9144 31.8427
-3 9 0 94.8300 0.8979 95.7977 1.3303
0 9 0 49.7622 0.5143 50.5234 0.0000
-5 10 0 68.0167 0.9936 67.8620 0.8835
-2 10 0 87.0495 0.8769 86.7697 11.9360
-4 11 0 90.4987 0.9228 88.2847 -4.2889
-1 11 0 57.2342 0.4795 56.0611 -9.8626
-6 12 0 67.6868 1.0179 67.2954 -4.3575
-3 12 0 50.8729 0.5785 51.5309 2.3573
-5 13 0 39.2277 0.8874 39.0775 5.1306
-1 1 1 204.7680 0.7097 202.9639 0.0000
0 2 1 26.0191 0.7130 -21.8392 0.0000
-2 3 1 107.3136 0.4621 104.4849 8.5926
-4 4 1 71.2805 1.5736 67.4088 0.0000
-1 4 1 162.5464 0.5432 163.6702 3.6750
-3 5 1 186.6486 1.2171 145.4213 118.8434
0 5 1 198.6727 1.3128 201.6775 0.0000
-5 6 1 154.0633 0.7018 154.2439 -15.9210
-2 6 1 155.3037 0.8523 135.1135 -75.9455
-7 7 1 101.1635 0.8332 102.7020 0.0000
-4 7 1 54.5955 0.4869 52.0865 12.2470
-1 7 1 77.0243 0.7357 76.9251 4.6814
-6 8 1 58.8731 1.5345 59.6394 11.7474
-3 8 1 76.4548 0.7352 73.5717 -21.2492
0 8 1 63.7581 0.8519 64.1274 0.0000
-8 9 1 75.7575 0.7781 73.7756 -13.9462
-5 9 1 68.2113 0.8016 66.6149 -16.4043
-2 9 1 85.2116 0.7756 74.2058 41.9846
-10 10 1 45.5727 0.5440 45.4543 0.0000
-7 10 1 57.4980 0.5482 58.2068 10.5400
-4 10 1 43.6320 0.4826 43.5242 -4.0431
-1 10 1 62.2233 0.5202 58.1905 -19.1354
-9 11 1 62.6556 0.6235 62.9288 2.4719
-6 11 1 61.2505 0.5934 60.5425 5.7493
-3 11 1 71.2903 0.7888 70.4837 -2.9046
0 11 1 45.3326 0.6097 46.0542 0.0000
-11 12 1 45.1225 0.7286 42.4948 -14.2046
-8 12 1 55.8598 0.5613 55.8003 -3.7174
-5 12 1 66.1166 0.6423 66.4969 -2.3619
-2 12 1 37.3653 0.6378 37.3360 -0.4777
-10 13 1 35.0169 0.6831 35.0565 4.9602
-7 13 1 38.1440 1.4515 38.6229 3.6752
-4 13 1 40.6039 0.7422 39.9335 -0.1221
0 1 2 246.4262 1.9806 245.5318 0.0000
-2 2 2 180.8694 1.5311 177.6238 0.0000
-1 3 2 131.3638 0.6328 130.4760 19.5596
-3 4 2 116.7530 0.8476 97.6879 66.6013
0 4 2 122.0776 0.8600 122.4301 0.0000
-5 5 2 138.4379 0.8152 135.4671 0.0000
-2 5 2 44.8273 0.6654 2.1843 -45.8073
-4 6 2 125.8729 0.8065 111.9271 63.5563
-1 6 2 67.0018 0.5105 66.6571 -3.9924
-6 7 2 95.2806 1.0008 96.3779 6.0071
-3 7 2 129.3243 0.9266 123.1821 -41.1544
0 7 2 113.3592 1.0049 115.3838 0.0000
-8 8 2 76.1278 0.9997 75.4360 0.0000
-5 8 2 79.5612 0.7402 76.8027 -28.6403
-2 8 2 66.9718 0.7580 66.1122 -12.4288
-7 9 2 25.0427 0.5829 24.8580 5.4925
-4 9 2 96.6033 2.0487 96.8150 2.8738
-1 9 2 51.1542 0.4202 47.1366 17.5219
-9 10 2 45.7919 0.6115 45.5165 -7.1429
-6 10 2 60.8897 0.5947 60.5310 13.9373
-3 10 2 70.9405 0.6717 64.6684 30.9294
0 10 2 60.0742 0.6583 60.0970 0.0000
-11 11 2 55.1816 1.0954 54.2648 0.0000
-8 11 2 60.4676 0.6223 59.9565 -8.9501
-5 11 2 49.4609 0.5094 47.8181 0.1637
-2 11 2 42.3887 0.5693 40.7897 -10.2209
-10 12 2 36.2374 0.9834 35.6921 5.5783
-7 12 2 51.8667 0.5527 51.7674 -0.8136
-4 12 2 49.5288 0.6221 49.6693 -3.4055
-1 12 2 34.3825 0.8631 33.8758 -4.4240
-9 13 2 37.6777 0.7941 36.9667 -0.1086
-6 13 2 30.1569 0.9374 30.6166 -5.0176
-3 13 2 39.7091 1.0563 39.2982 -0.3275
-1 2 3 164.3949 0.3992 109.1507 -122.4418
-3 3 3 40.3453 0.5053 38.6278 0.0000
0 3 3 270.7652 2.9522 273.7878 0.0000
-2 4 3 176.4516 1.0027 143.9700 102.2961
-4 5 3 121.0282 0.6344 122.5563 -6.7153
-1 5 3 143.7636 0.8095 144.9869 -25.0342
-6 6 3 82.2071 0.6588 81.3333 0.0000
-3 6 3 40.9407 0.4435 28.6631 27.7478
0 6 3 120.7774 0.8985 119.9332 0.0000
-5 7 3 82.4083 0.6770 81.7231 -13.5011
-2 7 3 107.6945 0.9680 89.5182 -60.1563
-7 8 3 83.8061 0.6119 80.1656 24.6624
-4 8 3 81.8720 0.7213 82.6740 -4.0154
-1 8 3 63.0547 0.5464 62.1189 -16.2608
-9 9 3 80.5898 0.8008 80.9769 0.0000
-6 9 3 40.4140 0.5630 32.9320 22.1971
-3 9 3 66.4008 0.6421 63.8028 19.6092
0 9 3 22.6761 0.6112 23.0641 0.0000
-8 10 3 62.1188 0.9061 60.0576 -18.0187
-5 10 3 58.2346 0.7042 57.3917 2.2326
-2 10 3 46.9507 0.5041 47.0942 -2.6005
-10 11 3 42.8554 0.7686 41.9130 5.9521
-7 11 3 49.7144 1.0830 46.7174 -19.2124
-4 11 3 44.0597 0.6665 42.7499 7.3944
-1 11 3 48.1682 0.4934 47.3200 -9.2055
-9 12 3 33.4454 0.7045 33.3535 8.0959
-6 12 3 59.7631 0.6418 58.8089 4.7611
-3 12 3 56.8661 0.5673 56.5685 4.3016
-8 13 3 41.2598 0.6227 40.4870 0.0127
-5 13 3 31.7648 0.6980 30.4075 -7.7347
-1 1 4 237.3621 1.6046 232.5152 0.0000
0 2 4 49.8649 0.4071 -49.1573 0.0000
-2 3 4 181.9726 0.4916 174.0624 59.9007
-4 4 4 277.2274 3.7840 280.7537 0.0000
-1 4 4 126.1207 0.6699 117.0027 45.0449
-3 5 4 105.4702 1.1167 103.8624 -13.4348
0 5 4 52.9938 1.1642 51.7298 0.0000
-5 6 4 100.4406 1.0146 95.0885 -33.9117
-2 6 4 58.4660 0.6416 55.8340 -16.8307
-7 7 4 119.4535 2.0965 120.1010 0.0000
-4 7 4 114.9625 1.8592 114.2305 23.5495
-1 7 4 109.8480 0.7989 106.5545 -35.1484
-6 8 4 47.3881 0.5618 42.1332 -21.1314
-3 8 4 117.8806 1.0125 118.1951 -15.3431
0 8 4 72.8943 0.7281 74.1667 0.0000
-8 9 4 74.3841 0.8260 72.7228 16.0266
-5 9 4 86.1852 1.5652 78.9024 33.7768
-2 9 4 88.1105 1.1401 89.7817 9.6192
-10 10 4 54.7084 0.5713 54.7726 0.0000
-7 10 4 75.7225 0.9940 73.8987 -20.7151
-4 10 4 64.1102 0.5907 62.5417 18.7910
-1 10 4 43.5594 0.6081 41.3011 -13.2072
-9 11 4 41.1613 0.5584 40.2104 7.6837
-6 11 4 65.6929 0.6905 60.1223 -24.8605
-3 11 4 67.3826 0.9145 65.8270 5.9864
0 11 4 66.9334 0.6762 67.1103 0.0000
-11 12 4 45.2963 0.7048 43.7306 4.4333
-8 12 4 43.8868 0.6018 44.3141 -1.5454
-5 12 4 52.2515 0.5649 51.9079 3.9909
-2 12 4 39.7104 0.6366 40.0233 -3.9877
-7 13 4 45.0615 0.7070 44.4929 6.5145
-4 13 4 30.0354 0.7015 30.6139 2.0244
0 1 5 200.0857 1.7247 189.8174 0.0000
-2 2 5 442.8671 0.6557 453.2325 0.0000
-1 3 5 178.2852 0.6390 178.3824 -23.1110
-3 4 5 199.3203 0.8682 198.0403 35.2887
0 4 5 219.6262 3.3504 221.3356 0.0000
-5 5 5 88.9660 1.6858 90.4567 0.0000
-2 5 5 215.3019 1.6847 219.9044 -6.5695
-4 6 5 138.8085 1.1083 139.7147 -0.5883
-1 6 5 205.2458 0.7138 197.5337 -55.8337
-6 7 5 108.2493 1.1201 104.2557 -26.0895
-3 7 5 124.0286 0.9114 124.3668 11.2941
0 7 5 59.2306 1.8847 59.1135 0.0000
-8 8 5 156.0076 1.1414 158.2049 0.0000
-5 8 5 101.9306 0.7025 98.8042 29.1552
-2 8 5 129.5762 2.5908 127.5194 9.6839
-7 9 5 105.9997 0.8098 106.3045 8.3332
-4 9 5 120.5629 1.3659 119.3734 -12.7972
-1 9 5 75.8732 0.6415 68.8633 -33.8717
-9 10 5 65.4223 0.6204 64.7999 4.8250
-6 10 5 80.8181 0.8539 79.8940 -9.2204
-3 10 5 75.0823 1.2506 72.1804 19.5032
0 10 5 69.2502 0.6928 69.8433 0.0000
-11 11 5 47.8033 0.6199 47.6134 0.0000
-8 11 5 58.5377 1.0754 58.6708 -0.2647
-5 11 5 65.7227 0.6729 64.6575 -5.3546
-2 11 5 53.2304 0.5740 52.7331 -7.4775
-10 12 5 52.0516 0.5836 50.1452 11.4077
-7 12 5 46.2836 0.5748 46.9115 -4.2861
-4 12 5 74.8317 0.7172 74.6203 2.1822
-1 12 5 53.2793 0.4997 52.6816 0.1660
-9 13 5 51.1959 0.6370 49.6894 -11.0897
-6 13 5 49.4311 0.6643 46.4622 11.2666
0 0 6 116.7899 2.9876 117.3387 0.0000
-1 2 6 126.7690 0.8308 101.4175 -67.5750
-3 3 6 397.5547 0.7365 405.3257 0.0000
0 3 6 101.7283 1.0974 100.3031 0.0000
-2 4 6 133.3236 0.7422 78.9081 -102.1785
-4 5 6 176.5625 0.9317 163.5765 67.3605
-1 5 6 96.2143 0.6435 93.7817 16.2089
-6 6 6 49.0987 0.5449 51.5952 0.0000
-3 6 6 132.6849 0.9105 132.2547 10.8921
0 6 6 85.6779 1.2554 87.3578 0.0000
-5 7 6 80.6089 0.6901 81.5235 -0.7981
-2 7 6 93.1897 0.6607 91.0640 23.3317
-7 8 6 107.8072 0.7687 106.1371 16.5497
-4 8 6 104.1158 1.0195 102.3228 -10.9535
-1 8 6 85.6178 0.6299 86.1954 -3.6870
-9 9 6 61.1362 1.6369 63.2235 0.0000
-6 9 6 41.6026 1.0794 42.1286 -3.6659
-3 9 6 82.5701 0.7950 82.8212 5.9030
0 9 6 79.7673 0.8882 79.5597 0.0000
-8 10 6 51.1557 0.5730 51.4902 -6.0463
-5 10 6 55.3801 0.6384 54.1428 -11.4411
-2 10 6 47.9357 0.5086 47.8926 -4.1063
-10 11 6 48.4635 0.5668 46.5762 8.4677
-7 11 6 66.5301 0.6872 64.7211 -7.4502
-4 11 6 73.1855 0.7061 70.8444 9.2430
-1 11 6 54.3912 0.4593 53.7662 -6.3130
-9 12 6 56.2324 0.8844 55.6538 -8.4847
-6 12 6 42.3730 0.6896 42.2495 2.3923
-3 12 6 47.8005 1.2571 47.2593 -6.9934
-8 13 6 44.7884 0.6257 43.8370 3.8371
-5 13 6 39.1207 0.6256 35.9311 14.6554
-1 1 7 177.9706 1.5504 175.0006 0.0000
0 2 7 165.1035 0.6002 161.4320 0.0000
-2 3 7 227.2847 0.6442 79.6992 -211.4540
-4 4 7 68.5008 1.6995 60.9176 0.0000
-1 4 7 119.8212 0.7517 118.0711 -1.5576
-3 5 7 74.9049 0.5616 72.9844 16.6985
0 5 7 63.4537 0.6706 64.0789 0.0000
-5 6 7 53.9303 0.4718 52.9927 -14.5058
-2 6 7 112.5833 0.8583 114.2775 1.8578
-7 7 7 43.7393 0.4733 43.8396 0.0000
-4 7 7 101.2000 0.9441 101.0395 5.1796
-1 7 7 61.2070 0.6352 60.1942 3.6474
-6 8 7 96.6925 1.2433 80.7439 53.5062
-3 8 7 104.6364 1.0192 104.3134 -2.4322
0 8 7 64.4654 1.8329 64.8211 0.0000
-8 9 7 84.6660 0.7015 86.5191 -10.3068
-5 9 7 78.2783 0.8153 75.1566 -19.4908
-2 9 7 66.2696 0.6808 65.7844 9.4449
-10 10 7 46.6888 0.5692 47.8242 0.0000
-7 10 7 42.1308 1.0520 42.1137 -9.1210
-4 10 7 45.0286 0.5119 45.3931 -1.7318
-1 10 7 40.2646 0.4500 35.3922 -17.7415
-9 11 7 46.6924 0.7652 46.5345 1.5938
-6 11 7 54.8632 0.5992 54.7875 -10.0207
-3 11 7 53.6442 1.4117 54.4817 -2.3114
0 11 7 36.0426 0.6531 36.5997 0.0000
-11 12 7 29.7608 0.8672 28.9255 7.0366
-8 12 7 43.7601 0.5978 44.2988 0.4128
-5 12 7 46.2574 0.5540 44.0149 12.8714
-2 12 7 50.2725 0.5977 49.9085 4.0209
-7 13 7 33.2032 0.6648 32.7345 6.0896
-4 13 7 36.2887 1.1547 35.0728 0.7173
0 1 8 84.7293 0.7100 83.8605 0.0000
-2 2 8 35.7799 1.4279 35.0562 0.0000
-1 3 8 146.0849 0.8155 142.5799 -10.1871
-3 4 8 161.6836 0.7486 155.4321 -51.0932
0 4 8 179.8007 0.7686 176.3140 0.0000
-5 5 8 118.6847 1.4823 120.0001 0.0000
-2 5 8 127.4603 0.8158 123.1821 -35.6488
-4 6 8 122.0001 0.8683 117.1488 35.9864
-1 6 8 18.6669 0.6231 12.0169 14.5220
-6 7 8 47.0429 0.5596 47.0976 4.4647
-3 7 8 98.7830 0.9405 95.3438 20.6915
0 7 8 95.5868 0.7390 95.0073 0.0000
-8 8 8 87.9065 0.8372 86.6640 0.0000
-5 8 8 51.3317 0.4727 48.9547 18.8022
-2 8 8 65.7490 0.7900 63.8048 -19.6944
-7 9 8 56.2072 0.6852 55.3950 -11.9127
-4 9 8 38.8464 0.5239 39.0871 0.4275
-1 9 8 69.5168 0.8040 70.7058 1.7146
-9 10 8 48.0055 0.4411 46.4932 -5.5806
-6 10 8 64.1722 0.7412 61.9112 -19.6990
-3 10 8 71.4763 1.4125 69.2464 14.8692
0 10 8 40.9590 0.5662 40.6176 0.0000
-11 11 8 44.8494 0.6634 44.3546 0.0000
-8 11 8 48.1069 0.9895 47.4872 -0.5718
-5 11 8 30.9313 0.6270 27.3295 -15.7725
-2 11 8 35.2877 1.3216 33.5900 -8.5776
-10 12 8 22.1737 0.8024 22.6442 0.2942
-7 12 8 43.6449 0.5710 41.9782 8.1987
-4 12 8 48.4709 0.5793 48.6537 2.1675
-1 12 8 34.8977 0.5572 34.6976 5.2319
-9 13 8 40.8023 0.8883 40.0798 2.9705
-6 13 8 35.2439 0.6421 32.5763 10.6141
0 0 9 136.5463 3.0685 136.4969 0.0000
-1 2 9 217.7675 1.2875 200.9463 -84.6102
-3 3 9 56.3578 1.0136 50.6988 0.0000
0 3 9 157.1765 0.7104 155.2180 0.0000
-2 4 9 122.8001 0.7652 122.0075 -18.9415
-4 5 9 108.1688 1.0909 105.5472 16.2384
-1 5 9 146.7869 0.6849 115.9404 -91.2507
-6 6 9 21.1101 0.5849 20.5642 0.0000
-3 6 9 115.8713 0.8795 115.7175 16.6829
0 6 9 35.4313 0.8298 36.3124 0.0000
-5 7 9 110.0802 0.9873 112.5958 -5.2368
-2 7 9 93.7032 0.6883 93.1878 -3.8230
-7 8 9 104.4818 0.6739 103.6452 -18.8660
-4 8 9 104.5487 1.8954 101.4327 27.8233
-1 8 9 89.4697 0.6478 88.7746 -18.5454
-9 9 9 50.0896 0.5205 49.6287 0.0000
-6 9 9 92.2987 0.9304 92.6952 11.9040
-3 9 9 105.5511 0.7871 102.6676 24.4547
0 9 9 83.3862 0.8867 84.7648 0.0000
-8 10 9 56.1988 1.0659 53.2475 -14.7464
-5 10 9 79.6208 0.9921 76.3583 -29.9253
-2 10 9 51.5218 0.7394 50.4275 2.4587
-10 11 9 49.9428 0.4711 48.3059 2.4884
-7 11 9 53.4709 0.5448 53.1747 9.9486
-4 11 9 50.9603 0.5528 48.7892 -16.4143
-1 11 9 42.1272 0.6241 40.8096 9.1235
-9 12 9 47.0660 1.5938 47.1902 3.7706
-6 12 9 38.6551 0.6142 37.3950 9.5030
-3 12 9 43.5468 0.6108 43.4695 0.2264
-8 13 9 49.0506 0.6332 48.1034 1.1782
-5 13 9 44.7980 1.3757 44.6400 3.4428
-1 1 10 40.0195 0.3637 41.5133 0.0000
0 2 10 209.2578 1.0500 206.0417 0.0000
-2 3 10 221.6741 0.6730 210.1287 -55.0148
-4 4 10 278.0370 0.8525 280.0238 0.0000
-1 4 10 264.9976 0.6453 263.0936 -28.0031
-3 5 10 96.7846 1.5359 95.0628 28.5579
0 5 10 125.3237 0.8708 125.0234 0.0000
-5 6 10 75.0498 0.9019 73.0011 21.1551
-2 6 10 128.1812 1.7782 127.9034 2.3611
-7 7 10 146.2632 2.4019 146.9235 0.0000
-4 7 10 134.6644 0.9754 135.4686 2.5904
-1 7 10 88.1315 0.5914 87.0087 -8.7377
-6 8 10 118.6699 1.1146 115.5190 -30.2243
-3 8 10 90.6595 1.5663 89.7002 14.4446
0 8 10 136.1730 1.1546 136.4084 0.0000
-8 9 10 64.1951 0.5437 63.7497 -9.8116
-5 9 10 77.6367 0.8116 75.2706 18.9521
-2 9 10 67.3781 0.6872 67.9972 0.8125
-10 10 10 67.8075 0.7280 67.1512 0.0000
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