#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012832.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_2012832
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m409
_journal_page_last  m412
_publ_section_title
;
Ethylenediammonium bis{bis[N-(2-aminoethyl)glycinato-\k^3^N,N',O]chromium(III)}
tetrachloride dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Choi, Jong-Ha'
  'Suzuki, Takayoshi'
  'Subhan, Md. Abdus'
  'Kaizaki, Sumio'
  'Park, Yu Chul'
_chemical_formula_moiety  'C2 H10 N2 2+ , 2C8 H18 Cr N4 O4 + , 4Cl - , 2H2 O'
_chemical_formula_sum  'C18 H50 Cl4 Cr2 N10 O10'
_chemical_formula_iupac  '(C2 H10 N2) [Cr (C4 H9 N2 O2)2]2 Cl4 , 2H2 O'
_chemical_formula_weight  812.48
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.5921(3)
_cell_length_b  7.52270(10)
_cell_length_c  18.2511(4)
_cell_angle_alpha  90
_cell_angle_beta  95.9150(10)
_cell_angle_gamma  90
_cell_volume  1719.66(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.569
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cr 0.816128(17) 0.21824(3) 0.836523(12) 0.02069(7) Uani d . 1 . . Cr
  Cl1 0.50163(3) 0.09151(6) 0.40119(2) 0.04079(11) Uani d . 1 . . Cl
  Cl2 0.82947(3) -0.36678(6) 0.55803(2) 0.04080(11) Uani d . 1 . . Cl
  O1 0.90990(8) 0.41282(13) 0.81360(6) 0.0296(2) Uani d . 1 . . O
  O2 0.94504(10) 0.70047(14) 0.82646(7) 0.0407(3) Uani d . 1 . . O
  O3 0.71554(8) 0.03513(13) 0.86037(5) 0.0262(2) Uani d . 1 . . O
  O4 0.55481(10) -0.08033(18) 0.83202(6) 0.0439(3) Uani d . 1 . . O
  O6 0.68352(12) -0.37757(18) 0.69518(8) 0.0478(3) Uani d . 1 . . O
  N1 0.75558(10) 0.41252(16) 0.90261(6) 0.0254(2) Uani d . 1 . . N
  N2 0.91135(10) 0.15211(18) 0.93142(7) 0.0329(3) Uani d . 1 . . N
  N3 0.70635(11) 0.25397(17) 0.74465(6) 0.0286(3) Uani d . 1 . . N
  N4 0.89114(11) 0.05402(17) 0.76814(8) 0.0358(3) Uani d . 1 . . N
  N5 0.40311(10) 0.32169(18) 0.52032(7) 0.0327(3) Uani d . 1 . . N
  C1 0.79232(12) 0.58811(19) 0.87839(9) 0.0297(3) Uani d . 1 . . C
  C2 0.89039(12) 0.57047(19) 0.83673(8) 0.0267(3) Uani d . 1 . . C
  C3 0.79455(15) 0.3689(2) 0.98044(8) 0.0379(4) Uani d . 1 . . C
  C4 0.90774(15) 0.3012(2) 0.98435(10) 0.0429(4) Uani d . 1 . . C
  C5 0.60733(12) 0.1560(2) 0.75696(8) 0.0317(3) Uani d . 1 . . C
  C6 0.62503(12) 0.0255(2) 0.81997(8) 0.0271(3) Uani d . 1 . . C
  C7 0.75792(16) 0.1865(3) 0.68002(9) 0.0430(4) Uani d . 1 . . C
  C8 0.81740(17) 0.0181(3) 0.70159(10) 0.0472(5) Uani d . 1 . . C
  C9 0.44016(11) 0.4925(2) 0.49193(9) 0.0317(3) Uani d . 1 . . C
  H01 0.6830 0.4088 0.8968 0.041 Uiso calc R 1 . . H
  H02A 0.8873 0.0517 0.9509 0.041 Uiso calc R 1 . . H
  H02B 0.9789 0.1338 0.9212 0.041 Uiso calc R 1 . . H
  H03 0.6914 0.3717 0.7386 0.041 Uiso calc R 1 . . H
  H04A 0.9509 0.1064 0.7555 0.041 Uiso calc R 1 . . H
  H04B 0.9096 -0.0486 0.7914 0.041 Uiso calc R 1 . . H
  H05A 0.3332 0.3103 0.5078 0.041 Uiso calc R 1 . . H
  H05B 0.4164 0.3195 0.5692 0.041 Uiso calc R 1 . . H
  H05C 0.4374 0.2324 0.5011 0.041 Uiso calc R 1 . . H
  H1A 0.8092 0.6636 0.9211 0.041 Uiso calc R 1 . . H
  H1B 0.7353 0.6444 0.8469 0.041 Uiso calc R 1 . . H
  H3A 0.7490 0.2791 0.9990 0.041 Uiso calc R 1 . . H
  H3B 0.7918 0.4743 1.0108 0.041 Uiso calc R 1 . . H
  H4A 0.9551 0.3958 0.9720 0.041 Uiso calc R 1 . . H
  H4B 0.9309 0.2606 1.0339 0.041 Uiso calc R 1 . . H
  H5A 0.5818 0.0924 0.7124 0.041 Uiso calc R 1 . . H
  H5B 0.5526 0.2404 0.7674 0.041 Uiso calc R 1 . . H
  H7A 0.8069 0.2750 0.6644 0.041 Uiso calc R 1 . . H
  H7B 0.7040 0.1634 0.6392 0.041 Uiso calc R 1 . . H
  H8A 0.7675 -0.0749 0.7116 0.041 Uiso calc R 1 . . H
  H8B 0.8572 -0.0211 0.6618 0.041 Uiso calc R 1 . . H
  H9A 0.4060 0.5902 0.5150 0.041 Uiso calc R 1 . . H
  H9B 0.4206 0.4993 0.4392 0.041 Uiso calc R 1 . . H
  H06A 0.7219(17) -0.371(3) 0.6603(12) 0.041 Uiso d . 1 . . H
  H06B 0.6255(17) -0.323(3) 0.6787(11) 0.041 Uiso d . 1 . . 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
  Cr 0.02123(12) 0.01789(11) 0.02363(12) -0.00207(8) 0.00559(8) -0.00053(8)
  Cl1 0.0366(2) 0.0475(2) 0.0394(2) -0.00423(17) 0.00896(16) -0.01310(18)
  Cl2 0.0284(2) 0.0519(2) 0.0419(2) 0.00055(17) 0.00220(15) -0.00635(18)
  O1 0.0302(5) 0.0211(5) 0.0402(6) -0.0032(4) 0.0167(4) -0.0022(4)
  O2 0.0421(7) 0.0229(5) 0.0600(8) -0.0057(5) 0.0188(6) 0.0021(5)
  O3 0.0255(5) 0.0264(5) 0.0265(5) -0.0056(4) 0.0011(4) 0.0039(4)
  O4 0.0402(7) 0.0555(8) 0.0345(6) -0.0263(6) -0.0029(5) 0.0052(5)
  O6 0.0469(8) 0.0451(7) 0.0517(8) 0.0005(6) 0.0064(6) 0.0070(6)
  N1 0.0249(6) 0.0269(6) 0.0253(6) -0.0038(5) 0.0067(4) -0.0038(5)
  N2 0.0230(6) 0.0335(7) 0.0410(7) -0.0041(5) -0.0028(5) 0.0078(6)
  N3 0.0396(7) 0.0257(6) 0.0209(6) -0.0038(5) 0.0047(5) 0.0013(5)
  N4 0.0404(8) 0.0207(6) 0.0501(8) 0.0007(5) 0.0233(6) -0.0014(6)
  N5 0.0257(6) 0.0392(7) 0.0339(7) -0.0025(5) 0.0064(5) -0.0067(6)
  C1 0.0334(8) 0.0221(7) 0.0354(8) 0.0007(6) 0.0119(6) -0.0032(6)
  C2 0.0290(7) 0.0219(7) 0.0297(7) -0.0009(5) 0.0059(6) 0.0020(6)
  C3 0.0537(10) 0.0377(9) 0.0232(7) -0.0098(8) 0.0082(7) -0.0037(6)
  C4 0.0476(10) 0.0441(10) 0.0335(8) -0.0157(8) -0.0123(7) 0.0033(7)
  C5 0.0310(8) 0.0389(8) 0.0241(7) -0.0046(6) -0.0018(6) 0.0024(6)
  C6 0.0293(7) 0.0298(7) 0.0223(6) -0.0071(6) 0.0027(5) -0.0027(6)
  C7 0.0572(11) 0.0514(11) 0.0224(7) -0.0108(9) 0.0135(7) -0.0035(7)
  C8 0.0627(12) 0.0394(9) 0.0444(10) -0.0125(8) 0.0282(9) -0.0190(8)
  C9 0.0235(8) 0.0372(8) 0.0342(8) -0.0015(6) 0.0020(6) -0.0046(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cr O1 . 1.9529(10) yes
  Cr O3 . 1.9506(10) yes
  Cr N1 . 2.0885(12) yes
  Cr N2 . 2.0633(13) yes
  Cr N3 . 2.0777(13) yes
  Cr N4 . 2.0541(13) yes
  O1 C2 . 1.2909(17) no
  O2 C2 . 1.2213(18) no
  O3 C6 . 1.2940(17) no
  O4 C6 . 1.2267(18) no
  O6 H06A . 0.84(2) no
  O6 H06B . 0.87(2) no
  N1 C1 . 1.4820(18) no
  N1 C3 . 1.4908(19) no
  N1 H01 . 0.9100 no
  N2 C4 . 1.484(2) no
  N2 H02A . 0.9000 no
  N2 H02B . 0.9000 no
  N3 C5 . 1.485(2) no
  N3 C7 . 1.493(2) no
  N3 H03 . 0.9100 no
  N4 C8 . 1.476(2) no
  N4 H04A . 0.9000 no
  N4 H04B . 0.9000 no
  N5 C9 . 1.479(2) no
  N5 H05A . 0.8900 no
  N5 H05B . 0.8900 no
  N5 H05C . 0.8900 no
  C1 C2 . 1.521(2) no
  C1 H1A . 0.9700 no
  C1 H1B . 0.9700 no
  C3 C4 . 1.508(3) no
  C3 H3A . 0.9700 no
  C3 H3B . 0.9700 no
  C4 H4A . 0.9700 no
  C4 H4B . 0.9700 no
  C5 C6 . 1.511(2) no
  C5 H5A . 0.9700 no
  C5 H5B . 0.9700 no
  C7 C8 . 1.503(3) no
  C7 H7A . 0.9700 no
  C7 H7B . 0.9700 no
  C8 H8A . 0.9700 no
  C8 H8B . 0.9700 no
  C9 C9 3_666 1.510(3) no
  C9 H9A . 0.9700 no
  C9 H9B . 0.9700 no
_cod_database_code 2012832