#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012833.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_2012833
_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  12.5546(4)
_cell_length_b  7.49070(10)
_cell_length_c  18.1157(4)
_cell_angle_alpha  90
_cell_angle_beta  95.9390(10)
_cell_angle_gamma  90
_cell_volume  1694.51(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.592
_diffrn_ambient_temperature  100(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 0.815487(15) 0.22047(3) 0.835642(11) 0.00845(6) Uani d . 1 . . Cr
  Cl1 0.50086(3) 0.09497(4) 0.401175(17) 0.01568(8) Uani d . 1 . . Cl
  Cl2 0.82955(2) -0.36846(4) 0.557911(17) 0.01550(8) Uani d . 1 . . Cl
  O1 0.91017(7) 0.41583(12) 0.81304(5) 0.01257(18) Uani d . 1 . . O
  O2 0.94615(8) 0.70537(12) 0.82684(5) 0.0158(2) Uani d . 1 . . O
  O3 0.71535(7) 0.03559(12) 0.85984(5) 0.01133(18) Uani d . 1 . . O
  O4 0.55393(8) -0.08189(13) 0.83089(5) 0.0170(2) Uani d . 1 . . O
  O6 0.68346(8) -0.37226(13) 0.69411(6) 0.0181(2) Uani d . 1 . . O
  N1 0.75537(9) 0.41489(14) 0.90299(6) 0.0109(2) Uani d . 1 . . N
  H01 0.6809 0.4108 0.8975 0.017 Uiso calc R 1 . . H
  N2 0.91146(9) 0.15156(15) 0.93086(6) 0.0139(2) Uani d . 1 . . N
  H02A 0.8862 0.0491 0.9510 0.017 Uiso calc R 1 . . H
  H02B 0.9804 0.1312 0.9200 0.017 Uiso calc R 1 . . H
  N3 0.70436(9) 0.25849(15) 0.74354(6) 0.0118(2) Uani d . 1 . . N
  H03 0.6888 0.3794 0.7379 0.017 Uiso calc R 1 . . H
  N4 0.89034(9) 0.05716(15) 0.76620(6) 0.0145(2) Uani d . 1 . . N
  H04A 0.9513 0.1115 0.7530 0.017 Uiso calc R 1 . . H
  H04B 0.9097 -0.0484 0.7899 0.017 Uiso calc R 1 . . H
  N5 0.40289(9) 0.32104(15) 0.52178(6) 0.0133(2) Uani d . 1 . . N
  H05A 0.4389 0.2292 0.5028 0.017 Uiso calc R 1 . . H
  H05B 0.3314 0.3078 0.5086 0.017 Uiso calc R 1 . . H
  H05C 0.4159 0.3208 0.5721 0.017 Uiso calc R 1 . . H
  C1 0.79186(10) 0.59218(17) 0.87838(7) 0.0127(3) Uani d . 1 . . C
  H1A 0.8085 0.6701 0.9222 0.017 Uiso calc R 1 . . H
  H1B 0.7335 0.6490 0.8456 0.017 Uiso calc R 1 . . H
  C2 0.89081(10) 0.57460(17) 0.83680(7) 0.0114(2) Uani d . 1 . . C
  C3 0.79574(11) 0.37062(19) 0.98120(7) 0.0160(3) Uani d . 1 . . C
  H3A 0.7493 0.2787 1.0006 0.017 Uiso calc R 1 . . H
  H3B 0.7937 0.4785 1.0126 0.017 Uiso calc R 1 . . H
  C4 0.90950(12) 0.30160(19) 0.98427(8) 0.0178(3) Uani d . 1 . . C
  H4A 0.9580 0.3981 0.9710 0.017 Uiso calc R 1 . . H
  H4B 0.9340 0.2600 1.0351 0.017 Uiso calc R 1 . . H
  C5 0.60531(11) 0.15850(18) 0.75596(7) 0.0133(3) Uani d . 1 . . C
  H5A 0.5790 0.0942 0.7099 0.017 Uiso calc R 1 . . H
  H5B 0.5492 0.2442 0.7672 0.017 Uiso calc R 1 . . H
  C6 0.62410(10) 0.02565(17) 0.81911(7) 0.0116(2) Uani d . 1 . . C
  C7 0.75585(12) 0.19248(19) 0.67789(7) 0.0171(3) Uani d . 1 . . C
  H7A 0.8062 0.2834 0.6623 0.017 Uiso calc R 1 . . H
  H7B 0.7005 0.1703 0.6359 0.017 Uiso calc R 1 . . H
  C8 0.81542(12) 0.02128(19) 0.69897(8) 0.0184(3) Uani d . 1 . . C
  H8A 0.7642 -0.0738 0.7093 0.017 Uiso calc R 1 . . H
  H8B 0.8557 -0.0188 0.6578 0.017 Uiso calc R 1 . . H
  C9 0.43963(10) 0.49316(18) 0.49209(7) 0.0135(3) Uani d . 1 . . C
  H9A 0.4052 0.5940 0.5158 0.017 Uiso calc R 1 . . H
  H9B 0.4189 0.4993 0.4379 0.017 Uiso calc R 1 . . H
  H06A 0.7253(14) -0.3623 0.6583 0.017 Uiso d . 1 . . H
  H06B 0.6261(14) -0.3201 0.6766 0.017 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 0.00883(10) 0.00766(10) 0.00905(10) -0.00073(7) 0.00184(7) -0.00010(7)
  Cl1 0.01474(16) 0.01790(16) 0.01471(15) -0.00112(12) 0.00298(11)
  -0.00408(12)
  Cl2 0.01152(15) 0.01959(16) 0.01525(15) 0.00006(12) 0.00078(11) -0.00217(12)
  O1 0.0137(4) 0.0095(4) 0.0153(4) -0.0009(3) 0.0054(4) -0.0009(4)
  O2 0.0162(5) 0.0109(4) 0.0209(5) -0.0021(4) 0.0054(4) 0.0002(4)
  O3 0.0106(4) 0.0116(4) 0.0116(4) -0.0017(3) 0.0000(3) 0.0012(3)
  O4 0.0161(5) 0.0204(5) 0.0142(4) -0.0082(4) -0.0006(4) 0.0012(4)
  O6 0.0172(5) 0.0178(5) 0.0196(5) 0.0003(4) 0.0036(4) 0.0032(4)
  N1 0.0109(5) 0.0114(5) 0.0106(5) -0.0023(4) 0.0022(4) -0.0011(4)
  N2 0.0102(5) 0.0144(5) 0.0167(5) -0.0016(4) -0.0009(4) 0.0022(5)
  N3 0.0160(6) 0.0105(5) 0.0092(5) -0.0009(4) 0.0021(4) 0.0006(4)
  N4 0.0160(6) 0.0097(5) 0.0191(6) -0.0003(4) 0.0077(5) 0.0000(4)
  N5 0.0111(5) 0.0154(5) 0.0135(5) -0.0010(4) 0.0020(4) -0.0022(4)
  C1 0.0138(6) 0.0100(6) 0.0150(6) -0.0003(5) 0.0050(5) -0.0014(5)
  C2 0.0124(6) 0.0114(6) 0.0104(5) 0.0012(5) 0.0003(5) 0.0009(5)
  C3 0.0227(7) 0.0166(6) 0.0088(6) -0.0039(5) 0.0027(5) -0.0005(5)
  C4 0.0202(7) 0.0188(7) 0.0131(6) -0.0064(5) -0.0045(5) 0.0004(5)
  C5 0.0131(6) 0.0157(6) 0.0107(6) -0.0017(5) -0.0010(5) 0.0014(5)
  C6 0.0133(6) 0.0124(6) 0.0092(5) -0.0008(5) 0.0018(4) -0.0021(5)
  C7 0.0230(7) 0.0201(7) 0.0089(6) -0.0036(6) 0.0052(5) -0.0006(5)
  C8 0.0241(7) 0.0163(7) 0.0161(6) -0.0032(5) 0.0088(5) -0.0068(5)
  C9 0.0114(6) 0.0146(6) 0.0143(6) -0.0008(5) 0.0007(5) -0.0006(5)
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 . 1.9552(9) yes
  Cr O3 . 1.9505(9) yes
  Cr N1 . 2.0904(11) yes
  Cr N2 . 2.0649(11) yes
  Cr N3 . 2.0807(11) yes
  Cr N4 . 2.0511(11) yes
  O1 C2 . 1.2963(15) no
  O2 C2 . 1.2250(16) no
  O3 C6 . 1.2991(15) no
  O4 C6 . 1.2286(16) no
  O6 H06A . 0.879(12) no
  O6 H06B . 0.851(14) no
  N1 C1 . 1.4882(16) no
  N1 C3 . 1.4917(16) no
  N1 H01 . 0.9300 no
  N2 C4 . 1.4849(18) no
  N2 H02A . 0.9200 no
  N2 H02B . 0.9200 no
  N3 C5 . 1.4886(17) no
  N3 C7 . 1.4953(17) no
  N3 H03 . 0.9300 no
  N4 C8 . 1.4843(18) no
  N4 H04A . 0.9200 no
  N4 H04B . 0.9200 no
  N5 C9 . 1.4885(17) no
  N5 H05A . 0.9100 no
  N5 H05B . 0.9100 no
  N5 H05C . 0.9100 no
  C1 C2 . 1.5237(18) no
  C1 H1A . 0.9900 no
  C1 H1B . 0.9900 no
  C3 C4 . 1.515(2) no
  C3 H3A . 0.9900 no
  C3 H3B . 0.9900 no
  C4 H4A . 0.9900 no
  C4 H4B . 0.9900 no
  C5 C6 . 1.5162(18) no
  C5 H5A . 0.9900 no
  C5 H5B . 0.9900 no
  C7 C8 . 1.514(2) no
  C7 H7A . 0.9900 no
  C7 H7B . 0.9900 no
  C8 H8A . 0.9900 no
  C8 H8B . 0.9900 no
  C9 C9 3_666 1.517(2) no
  C9 H9A . 0.9900 no
  C9 H9B . 0.9900 no