#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/81/2008124.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008124
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  198
_journal_page_last  200
_publ_section_title
;
Samarium 3,5-dinitrobenzoate dihydrate
;
loop_
_publ_author_name
  'Arici, Cengiz'
  '\"Ulk\"u, Din\,cer'
  'Tahir, M. Nawaz'
  '\"Unalero\=glu, Canan'
_chemical_formula_moiety  'C42 H26 N12 O40 Sm2 . 2H2 O'
_chemical_formula_sum            'C42 H28 N12 O41 Sm2'
_[local]_cod_chemical_formula_sum_orig 'C42 H26 N12 O40 Sm2 , H2 O'
_chemical_formula_weight  1675.5
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  9.2836(12)
_cell_length_b  11.4842(13)
_cell_length_c  13.7777(12)
_cell_angle_alpha  106.896(2)
_cell_angle_beta  90.436(3)
_cell_angle_gamma  93.930(2)
_cell_volume  1401.6(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.985
_refine_ls_R_factor_obs  0.035
_refine_ls_wR_factor_obs  0.038
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
  Sm 0.22847(3) 0.01404(2) 0.49070(2) 0.02070(10)
  Ueq . . Sm
  O1 0.1785(4) 0.2296(3) 0.5354(3) 0.0348(12) Ueq . . O
  O2 -0.0442(4) 0.1462(3) 0.5335(3) 0.0313(12) Ueq . . O
  O3 0.3366(4) -0.1361(3) 0.3564(3) 0.0334(12) Ueq . . O
  O4 0.5653(4) -0.1100(3) 0.4100(3) 0.0334(12) Ueq . . O
  O5 0.1452(3) 0.0454(3) 0.6632(2) 0.0279(12) Ueq . . O
  O6 -0.0924(4) -0.0100(3) 0.6556(3) 0.0309(12) Ueq . . O
  O7 0.3798(4) 0.1300(3) 0.3894(3) 0.0346(12) Ueq . . O
  O8 0.3252(4) -0.1355(3) 0.5686(3) 0.0334(12) Ueq . . O
  O9 0.2783(4) 0.6627(4) 0.6846(4) 0.0536(14) Ueq . . O
  O10 0.1085(5) 0.7852(3) 0.7110(4) 0.0547(16) Ueq . . O
  O11 -0.3870(5) 0.6232(4) 0.6413(4) 0.0696(16) Ueq . . O
  O12 -0.4373(4) 0.4298(4) 0.5746(4) 0.0552(14) Ueq . . O
  O13 0.1817(5) -0.5499(4) 0.1418(4) 0.0610(16) Ueq . . O
  O14 0.3298(5) -0.6452(4) 0.0308(3) 0.0562(14) Ueq . . O
  O15 0.8371(5) -0.5242(5) 0.0776(5) 0.0903(19) Ueq . . O
  O16 0.9115(4) -0.3572(4) 0.1891(4) 0.0563(16) Ueq . . O
  O17 -0.3554(5) 0.2198(5) 0.9459(4) 0.0704(16) Ueq . . O
  O18 -0.2753(5) 0.2283(5) 1.0946(3) 0.0749(16) Ueq . . O
  O19 0.2252(5) 0.1666(4) 1.1424(3) 0.0635(16) Ueq . . O
  O20 0.3446(5) 0.0704(4) 1.0150(3) 0.0582(14) Ueq . . O
  O21 0.5226(6) 0.0667(7) 0.2093(4) 0.115(3) Ueq . . O
  N1 0.1506(5) 0.6825(4) 0.6850(4) 0.0382(14) Ueq . . N
  N2 -0.3517(5) 0.5177(4) 0.6089(4) 0.0423(14) Ueq . . N
  N3 0.3010(5) -0.5607(4) 0.1047(4) 0.0396(14) Ueq . . N
  N4 0.8174(5) -0.4324(4) 0.1444(4) 0.0470(14) Ueq . . N
  N5 -0.2620(5) 0.2074(4) 1.0026(4) 0.0457(16) Ueq . . N
  N6 0.2388(5) 0.1210(4) 1.0515(3) 0.0414(14) Ueq . . N
  C1 -0.0081(5) 0.3635(4) 0.5829(4) 0.0274(14) Ueq . . C
  C2 0.0917(6) 0.4622(4) 0.6178(4) 0.0296(12) Ueq . . C
  C3 0.0437(6) 0.5780(4) 0.6510(4) 0.0309(14) Ueq . . C
  C4 -0.1009(6) 0.5999(5) 0.6498(4) 0.0332(14) Ueq . . C
  C5 -0.1962(6) 0.4984(4) 0.6130(4) 0.0300(14) Ueq . . C
  C6 -0.1543(5) 0.3812(4) 0.5810(4) 0.0264(12) Ueq . . C
  C7 0.0443(5) 0.2370(4) 0.5477(3) 0.0248(12) Ueq . . C
  C8 0.4969(5) -0.2783(4) 0.2678(4) 0.0248(12) Ueq . . C
  C9 0.3852(6) -0.3611(4) 0.2207(4) 0.0295(14) Ueq . . C
  C10 0.4182(6) -0.4699(4) 0.1514(4) 0.0310(14) Ueq . . C
  C11 0.5587(6) -0.4967(5) 0.1256(4) 0.0361(16) Ueq . . C
  C12 0.6653(6) -0.4090(5) 0.1720(4) 0.0331(16) Ueq . . C
  C13 0.6400(5) -0.3010(4) 0.2436(4) 0.0285(12) Ueq . . C
  C14 0.4640(5) -0.1657(4) 0.3509(4) 0.0244(12) Ueq . . C
  C15 0.0163(5) 0.0800(4) 0.8154(4) 0.0274(12) Ueq . . C
  C16 0.1341(6) 0.0828(5) 0.8786(4) 0.0303(12) Ueq . . C
  C17 0.1176(6) 0.1259(4) 0.9830(4) 0.0292(14) Ueq . . C
  C18 -0.0097(6) 0.1691(5) 1.0259(4) 0.0350(14) Ueq . . C
  C19 -0.1221(6) 0.1663(5) 0.9611(4) 0.0339(16) Ueq . . C
  C20 -0.1136(6) 0.1214(5) 0.8563(4) 0.0331(16) Ueq . . C
  C21 0.0237(5) 0.0341(4) 0.7019(4) 0.0252(12) Ueq . . C
  H2 0.192 0.451 0.619 0.0291 Uiso . . H
  H4 -0.133 0.680 0.673 0.0329 Uiso . . H
  H6 -0.224 0.314 0.558 0.0266 Uiso . . H
  H9 0.288 -0.344 0.235 0.0291 Uiso . . H
  H11 0.580 -0.572 0.078 0.0367 Uiso . . H
  H13 0.717 -0.244 0.275 0.0291 Uiso . . H
  H16 0.224 0.056 0.851 0.0304 Uiso . . H
  H18 -0.018 0.199 1.097 0.0355 Uiso . . H
  H20 -0.195 0.119 0.813 0.0329 Uiso . . H
  H71 0.368 0.206 0.402 0.0456 Uiso . . H
  H72 0.417 0.109 0.329 0.0456 Uiso . . H
  H81 0.269 -0.214 0.560 0.0443 Uiso . . H
  H82 0.419 -0.147 0.570 0.0443 Uiso . . H
  H211 0.491 -0.010 0.196 0.1444 Uiso . . H
  H212 0.504 0.096 0.162 0.1444 Uiso . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  Sm 0.01384(9) 0.02113(9) 0.02290(10)
  0.00246(8) 0.00091(8) -0.00076(8) Sm
  O1 0.022(2) 0.026(2) 0.050(2) 0.0060(10)
  0.005(2)  0.000(2) O
  O2 0.028(2) 0.025(2) 0.037(2) 0.0010(10)
  0.001(2) 0.0030(10)
  O
  O3 0.022(2) 0.031(2) 0.038(2) 0.0080(10)
  0.002(2) -0.006(2) O
  O4 0.022(2) 0.036(2) 0.032(2) 0.002(2) -0.002(2) -0.006(2) O
  O5 0.019(2) 0.036(2) 0.024(2) 0.0030(10)
  0.0030(10)
  0.0010(10)
  O
  O6 0.023(2) 0.040(2) 0.026(2) 0.0020(10)
  -0.0010(10)
  0.0040(10)
  O
  O7 0.024(2) 0.035(2) 0.046(2) 0.0040(10)
  0.007(2) 0.0130(10)
  O
  O8 0.021(2) 0.033(2) 0.044(2) 0.0010(10)
  -0.005(2) 0.0080(10)
  O
  O9 0.037(2) 0.037(2) 0.078(3) -0.005(2) -0.002(2) 0.005(2) O
  O10 0.066(3) 0.023(2) 0.072(3) 0.004(2)  0.000(2) 0.009(2) O
  O11 0.045(2) 0.051(2) 0.114(4) 0.024(2) 0.014(3) 0.021(2) O
  O12 0.027(2) 0.054(2) 0.087(3) 0.006(2) -0.004(2) 0.024(2) O
  O13 0.038(2) 0.058(3) 0.066(3) -0.014(2) 0.007(2) -0.011(2) O
  O14 0.064(3) 0.041(2) 0.044(2) -0.012(2) 0.005(2) -0.015(2) O
  O15 0.050(3) 0.069(3) 0.118(4) 0.020(2) 0.030(3) -0.030(3) O
  O16 0.028(2) 0.063(3) 0.066(3) 0.007(2) 0.008(2) -0.001(2) O
  O17 0.046(2) 0.112(3) 0.055(3) 0.042(2) 0.010(2) 0.019(2) O
  O18 0.075(3) 0.111(3) 0.041(2) 0.043(3) 0.026(2) 0.017(2) O
  O19 0.075(3) 0.082(3) 0.029(2) 0.016(3) -0.012(2) 0.007(2) O
  O20 0.042(2) 0.076(3) 0.050(2) 0.019(2) -0.008(2) 0.005(2) O
  O21 0.085(4) 0.224(6) 0.057(3) 0.051(4) 0.012(3) 0.065(3) O
  N1 0.046(3) 0.026(2) 0.038(2) -0.001(2) 0.001(2) 0.003(2) N
  N2 0.038(2) 0.043(2) 0.052(3) 0.018(2) 0.011(2) 0.020(2) N
  N3 0.042(3) 0.032(2) 0.037(2) -0.006(2)  0.000(2)  0.000(2) N
  N4 0.038(2) 0.045(2) 0.051(3) 0.015(2) 0.015(2) 0.000(2) N
  N5 0.048(3) 0.049(3) 0.039(2) 0.017(2) 0.013(2) 0.008(2) N
  N6 0.047(3) 0.041(2) 0.034(2) -0.002(2) -0.011(2) 0.009(2) N
  C1 0.029(3) 0.022(2) 0.031(2) 0.007(2) 0.005(2) 0.006(2) C
  C2 0.028(2) 0.029(2) 0.030(2) 0.006(2) 0.006(2) 0.005(2) C
  C3 0.042(3) 0.023(2) 0.029(2) 0.005(2) 0.008(2) 0.009(2) C
  C4 0.043(3) 0.026(2) 0.029(2) 0.009(2) 0.012(2) 0.004(2) C
  C5 0.030(3) 0.034(2) 0.031(2) 0.011(2) 0.008(2) 0.015(2) C
  C6 0.026(2) 0.023(2) 0.030(2) 0.003(2) 0.002(2) 0.007(2) C
  C7 0.024(2) 0.027(2) 0.019(2) 0.001(2) -0.001(2) 0.000(2) C
  C8 0.024(2) 0.022(2) 0.027(2) 0.005(2) 0.001(2) 0.004(2) C
  C9 0.031(3) 0.027(2) 0.027(2) 0.004(2) 0.003(2) 0.002(2) C
  C10 0.037(3) 0.027(2) 0.025(2) -0.001(2) 0.001(2) 0.002(2) C
  C11 0.040(3) 0.028(2) 0.034(3) 0.007(2) 0.009(2) -0.002(2) C
  C12 0.027(3) 0.035(2) 0.037(3) 0.011(2) 0.008(2) 0.008(2) C
  C13 0.025(2) 0.031(2) 0.027(2) 0.004(2) 0.004(2) 0.004(2) C
  C14 0.023(2) 0.022(2) 0.024(2) 0.005(2) 0.006(2) -0.001(2) C
  C15 0.025(2) 0.027(2) 0.025(2)  0.000(2) 0.004(2)  0.000(2) C
  C16 0.022(2) 0.036(2) 0.031(2) 0.001(2) 0.003(2) 0.007(2) C
  C17 0.029(3) 0.028(2) 0.029(2) -0.002(2) -0.003(2) 0.007(2) C
  C18 0.049(3) 0.031(2) 0.022(2) -0.001(2) 0.003(2) 0.004(2) C
  C19 0.034(3) 0.036(2) 0.030(3) 0.011(2) 0.009(2) 0.005(2) C
  C20 0.031(3) 0.032(2) 0.033(3) 0.003(2) 0.000(2) 0.004(2) C
  C21 0.024(2) 0.029(2) 0.022(2) 0.004(2) 0.001(2) 0.006(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sm Sm . 2_556 4.2476(7) yes
  Sm Sm . 2_656 5.0831(8) yes
  Sm O1 . . 2.449(3) yes
  Sm O2 . 2_556 2.372(4) yes
  Sm O3 . . 2.412(3) yes
  Sm O4 . 2_656 2.355(4) yes
  Sm O5 . . 2.438(3) yes
  Sm O6 . 2_556 2.358(4) yes
  Sm O7 . . 2.559(4) yes
  Sm O8 . . 2.485(4) yes
  O1 C7 . . 1.263(6) no
  O2 C7 . . 1.250(6) no
  O3 C14 . . 1.250(6) no
  O4 C14 . . 1.249(5) no
  O5 C21 . . 1.265(6) no
  O6 C21 . . 1.246(6) no
  O7 H71 . . 0.854 no
  O7 H72 . . 0.877 no
  O8 H81 . . 0.986 no
  O8 H82 . . 0.891 no
  O9 N1 . . 1.222(6) no
  O10 N1 . . 1.221(6) no
  O11 N2 . . 1.231(6) no
  O12 N2 . . 1.217(6) no
  O13 N3 . . 1.222(6) no
  O14 N3 . . 1.231(6) no
  O15 N4 . . 1.207(7) no
  O16 N4 . . 1.212(6) no
  O17 N5 . . 1.205(7) no
  O18 N5 . . 1.229(7) no
  O19 N6 . . 1.221(6) no
  O20 N6 . . 1.213(6) no
  O21 H211 . . 0.879 no
  O21 H212 . . 0.838 no
  N1 C3 . . 1.466(6) no
  N2 C5 . . 1.478(7) no
  N3 C10 . . 1.460(6) no
  N4 C12 . . 1.487(7) no
  N5 C19 . . 1.475(7) no
  N6 C17 . . 1.478(7) no
  C1 C2 . . 1.381(6) no
  C1 C6 . . 1.387(7) no
  C1 C7 . . 1.507(7) no
  C2 C3 . . 1.380(7) no
  C2 H2 . . 0.95 no
  C3 C4 . . 1.383(8) no
  C4 C5 . . 1.381(7) no
  C4 H4 . . 0.95 no
  C5 C6 . . 1.373(7) no
  C6 H6 . . 0.95 no
  C8 C9 . . 1.377(6) no
  C8 C13 . . 1.396(7) no
  C8 C14 . . 1.509(6) no
  C9 C10 . . 1.390(6) no
  C9 H9 . . 0.95 no
  C10 C11 . . 1.385(8) no
  C11 C12 . . 1.371(7) no
  C11 H11 . . 0.95 no
  C12 C13 . . 1.377(6) no
  C13 H13 . . 0.95 no
  C15 C16 . . 1.386(7) no
  C15 C20 . . 1.390(7) no
  C15 C21 . . 1.502(7) no
  C16 C17 . . 1.391(7) no
  C16 H16 . . 0.95 no
  C17 C18 . . 1.383(8) no
  C18 C19 . . 1.362(8) no
  C18 H18 . . 0.95 no
  C19 C20 . . 1.389(7) no
  C20 H20 . . 0.95 no
_cod_database_code 2008124