#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013044.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_2013044
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m539
_journal_page_last  m541
_publ_section_title
;
Bis[trans-Dibromo(2,2-dimethyl-1,3-diaminopropane-\k^2^N,N')chromium(III)]
dibromide hydrogen perchlorate hexahydrate
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Choi, Jong-Ha'
  'Suzuki, Takayoshi'
  'Kaizaki, Sumio'
_chemical_name_common  'trans-{CrBr~2~(Me~2~tn)~2~]Br.0.5HClO~4~.3H~2~O'
_chemical_formula_moiety
  'H 1+, (C10 H28 Br2 Cr N4 1+)2, (Br 1-)2, Cl O4 1-, (H2 O)6'
_chemical_formula_sum  'C20 H69 Br6 Cl1 Cr2 N8 O10'
_chemical_formula_iupac  '[Cr Br2 (C5 H14 N2)2]2 Br2, H Cl O4, 6H2 O'
_chemical_formula_weight  1200.74
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z'
  '-x, -y, -z'
  '-x, y, -z'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  22.3862(8)
_cell_length_b  24.7393(8)
_cell_length_c  8.3230(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.6240(10)
_cell_angle_gamma  90.00
_cell_volume  4607.6(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.731
_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
  Br3 0.29087(2) 0.176534(16) 0.50962(4) 0.04806(13) Uani d . 1 . . Br
  Br11 0.19102(2) 0.335225(17) -0.00718(5) 0.05015(13) Uani d . 1 . . Br
  Br21 0.21757(3) 0.0000 0.10304(7) 0.05798(18) Uani d S 1 . . Br
  Br22 0.31308(3) 0.0000 0.64692(6) 0.05400(17) Uani d S 1 . . Br
  Cr1 0.2500 0.2500 0.0000 0.03191(18) Uani d S 1 . . Cr
  Cr2 0.26574(4) 0.0000 0.37796(9) 0.03325(18) Uani d S 1 . . Cr
  Cl 0.0000 0.16923(8) 0.5000 0.0705(5) Uani d S 1 . . Cl
  O1 0.4979(2) 0.1581(2) 0.1407(6) 0.1096(16) Uani d . 1 . . O
  O2 0.4230(2) 0.2077(2) 0.3351(6) 0.1109(16) Uani d . 1 . . O
  O3 0.0933(2) 0.3843(2) 0.2930(6) 0.1143(16) Uani d . 1 . . O
  O41 0.0122(4) 0.1410(4) 0.6354(7) 0.201(4) Uani d . 1 . . O
  O42 0.0445(6) 0.2016(5) 0.4612(12) 0.318(8) Uani d . 1 . . O
  N11 0.19109(14) 0.21564(14) -0.1693(3) 0.0415(7) Uani d . 1 . . N
  H11M 0.1638 0.2410 -0.1963 0.049 Uiso calc R 1 . . H
  H11N 0.2120 0.2089 -0.2578 0.049 Uiso calc R 1 . . H
  N12 0.19988(14) 0.22128(13) 0.1883(3) 0.0377(7) Uani d . 1 . . N
  H12M 0.2250 0.2175 0.2739 0.047 Uiso calc R 1 . . H
  H12N 0.1738 0.2474 0.2130 0.047 Uiso calc R 1 . . H
  N21 0.32399(15) -0.05930(13) 0.3001(4) 0.0432(7) Uani d . 1 . . N
  H21M 0.3167 -0.0894 0.3572 0.053 Uiso calc R 1 . . H
  H21N 0.3136 -0.0667 0.1972 0.053 Uiso calc R 1 . . H
  N22 0.20486(15) -0.05914(13) 0.4460(4) 0.0446(7) Uani d . 1 . . N
  H22M 0.1816 -0.0665 0.3588 0.055 Uiso calc R 1 . . H
  H22N 0.2261 -0.0893 0.4680 0.055 Uiso calc R 1 . . H
  C11 0.15758(19) 0.16518(17) -0.1308(5) 0.0479(10) Uani d . 1 . . C
  H11A 0.1857 0.1354 -0.1225 0.061 Uiso calc R 1 . . H
  H11B 0.1297 0.1573 -0.2191 0.061 Uiso calc R 1 . . H
  C12 0.12281(18) 0.16832(18) 0.0254(5) 0.0477(9) Uani d . 1 . . C
  C13 0.16552(19) 0.17025(16) 0.1717(5) 0.0448(9) Uani d . 1 . . C
  H13A 0.1427 0.1651 0.2677 0.057 Uiso calc R 1 . . H
  H13B 0.1934 0.1404 0.1649 0.057 Uiso calc R 1 . . H
  C14 0.07988(19) 0.2160(2) 0.0238(6) 0.0610(12) Uani d . 1 . . C
  H14A 0.1021 0.2491 0.0172 0.073 Uiso calc R 1 . . H
  H14B 0.0576 0.2159 0.1206 0.073 Uiso calc R 1 . . H
  H14C 0.0529 0.2132 -0.0675 0.073 Uiso calc R 1 . . H
  C15 0.0877(2) 0.1150(2) 0.0352(7) 0.0693(13) Uani d . 1 . . C
  H15A 0.0641 0.1152 0.1297 0.090 Uiso calc R 1 . . H
  H15B 0.1151 0.0852 0.0403 0.090 Uiso calc R 1 . . H
  H15C 0.0619 0.1114 -0.0584 0.090 Uiso calc R 1 . . H
  C21 0.38967(19) -0.05071(17) 0.3070(5) 0.0501(10) Uani d . 1 . . C
  H21A 0.4087 -0.0816 0.2583 0.065 Uiso calc R 1 . . H
  H21B 0.4030 -0.0493 0.4188 0.065 Uiso calc R 1 . . H
  C22 0.4106(3) 0.0000 0.2241(7) 0.0453(13) Uani d S 1 . . C
  C24 0.3906(3) 0.0000 0.0467(7) 0.0617(17) Uani d S 1 . . C
  H24A 0.3478 0.0006 0.0384 0.075 Uiso calc SR 0.5 . . H
  H24B 0.4052 -0.0320 -0.0043 0.075 Uiso calc PR 0.50 . . H
  H24C 0.4064 0.0314 -0.0052 0.075 Uiso calc PR 0.50 . . H
  C25 0.4793(3) 0.0000 0.2378(9) 0.0667(19) Uani d S 1 . . C
  H25A 0.4917 -0.0006 0.3491 0.080 Uiso calc SR 0.5 . . H
  H25B 0.4945 0.0320 0.1880 0.080 Uiso calc PR 0.50 . . H
  H25C 0.4945 -0.0314 0.1847 0.080 Uiso calc PR 0.50 . . H
  C27 0.1262(3) 0.0000 0.5701(7) 0.0495(14) Uani d S 1 . . C
  C28 0.16419(19) -0.05075(17) 0.5826(5) 0.0500(10) Uani d . 1 . . C
  H28A 0.1881 -0.0492 0.6816 0.066 Uiso calc R 1 . . H
  H28B 0.1379 -0.0818 0.5895 0.066 Uiso calc R 1 . . H
  C29 0.0869(3) 0.0000 0.4162(8) 0.0617(17) Uani d S 1 . . C
  H29A 0.1118 0.0000 0.3242 0.075 Uiso calc SR 1 . . H
  H29B 0.0621 0.0317 0.4141 0.075 Uiso calc PR 0.50 . . H
  H29C 0.0621 -0.0317 0.4141 0.075 Uiso calc PR 0.50 . . H
  C30 0.0858(3) 0.0000 0.7148(9) 0.071(2) Uani d S 1 . . C
  H30A 0.1099 -0.0006 0.8120 0.083 Uiso calc SR 0.5 . . H
  H30B 0.0606 -0.0314 0.7107 0.083 Uiso calc PR 0.50 . . H
  H30C 0.0615 0.0320 0.7127 0.083 Uiso calc PR 0.50 . . H
  H00 0.5000 0.1581 0.0000 0.044 Uiso d P 1.00 . . H
  H01A 0.5313 0.1449 0.1884 0.044 Uiso d . 1 . . H
  H01B 0.4810 0.1723 0.2281 0.044 Uiso d . 1 . . H
  H02A 0.4405 0.2375 0.3768 0.044 Uiso d . 1 . . H
  H02B 0.3923 0.1870 0.3665 0.044 Uiso d . 1 . . H
  H03A 0.1308 0.3890 0.3327 0.044 Uiso d . 1 . . H
  H03B 0.0890 0.3490 0.2657 0.044 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
  Br3 0.0635(3) 0.0428(2) 0.0376(2) 0.00513(19) -0.00295(17) -0.00615(15)
  Br11 0.0553(3) 0.0492(2) 0.0461(2) 0.01554(19) 0.00436(18) 0.00421(17)
  Br21 0.0621(4) 0.0722(4) 0.0390(3) 0.000 -0.0088(3) 0.000
  Br22 0.0600(4) 0.0684(4) 0.0333(3) 0.000 -0.0032(2) 0.000
  Cr1 0.0350(4) 0.0382(4) 0.0225(3) 0.0071(3) -0.0011(3) -0.0005(3)
  Cr2 0.0405(4) 0.0301(4) 0.0292(4) 0.000 0.0011(3) 0.000
  Cl 0.0839(13) 0.0729(12) 0.0548(9) 0.000 0.0051(9) 0.000
  O1 0.103(4) 0.140(4) 0.085(3) 0.014(3) 0.006(3) 0.003(3)
  O2 0.107(3) 0.120(4) 0.107(3) -0.051(3) 0.017(3) -0.021(3)
  O3 0.083(3) 0.123(4) 0.135(4) 0.019(3) -0.024(3) -0.015(3)
  O41 0.229(8) 0.272(10) 0.100(4) 0.049(8) -0.016(5) 0.061(5)
  O42 0.378(15) 0.376(15) 0.209(9) -0.260(13) 0.142(10) -0.129(10)
  N11 0.0428(17) 0.0543(19) 0.0273(14) 0.0076(15) -0.0021(12) -0.0061(13)
  N12 0.0426(17) 0.0448(17) 0.0256(13) 0.0050(14) 0.0011(12) -0.0008(12)
  N21 0.0513(19) 0.0370(17) 0.0417(16) -0.0012(15) 0.0080(14) -0.0012(13)
  N22 0.0498(19) 0.0364(17) 0.0478(17) 0.0001(15) 0.0044(14) 0.0025(14)
  C11 0.045(2) 0.055(2) 0.043(2) -0.0019(19) -0.0074(17) -0.0087(18)
  C12 0.038(2) 0.057(3) 0.048(2) -0.0012(19) 0.0007(17) 0.0016(18)
  C13 0.048(2) 0.047(2) 0.0397(19) 0.0021(18) 0.0034(17) 0.0055(17)
  C14 0.041(2) 0.084(3) 0.058(3) 0.011(2) 0.0035(19) -0.001(2)
  C15 0.058(3) 0.072(3) 0.078(3) -0.016(3) 0.001(2) 0.001(3)
  C21 0.050(2) 0.051(2) 0.050(2) 0.011(2) 0.0063(18) 0.0009(19)
  C22 0.041(3) 0.053(3) 0.042(3) 0.000 0.006(2) 0.000
  C24 0.066(4) 0.080(5) 0.039(3) 0.000 0.015(3) 0.000
  C25 0.048(4) 0.076(5) 0.077(5) 0.000 0.016(3) 0.000
  C27 0.041(3) 0.056(4) 0.052(3) 0.000 0.010(2) 0.000
  C28 0.052(2) 0.046(2) 0.052(2) -0.004(2) 0.0099(18) 0.0080(18)
  C29 0.048(4) 0.072(5) 0.065(4) 0.000 0.001(3) 0.000
  C30 0.058(4) 0.084(5) 0.072(5) 0.000 0.016(3) 0.000
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
  Br11 Cr1 . 2.4876(4) yes
  Br21 Cr2 . 2.5017(9) yes
  Br22 Cr2 . 2.4495(9) yes
  Cr1 N12 7 2.078(3) no
  Cr1 N12 . 2.078(3) yes
  Cr1 N11 . 2.084(3) yes
  Cr1 N11 7 2.084(3) no
  Cr1 Br11 7 2.4876(4) no
  Cr2 N21 . 2.078(3) yes
  Cr2 N21 2 2.079(3) no
  Cr2 N22 . 2.089(3) yes
  Cr2 N22 2 2.089(3) no
  Cl O42 . 1.325(8) no
  Cl O42 6_556 1.325(8) no
  Cl O41 6_556 1.347(6) no
  Cl O41 . 1.348(6) no
  O1 H00 . 1.173 no
  O1 H01A . 0.899 no
  O1 H01B . 0.899 no
  O2 H02A . 0.899 no
  O2 H02B . 0.900 no
  O3 H03A . 0.902 no
  O3 H03B . 0.905 no
  N11 C11 . 1.496(5) no
  N11 H11M . 0.9000 no
  N11 H11N . 0.9000 no
  N12 C13 . 1.483(5) no
  N12 H12M . 0.9000 no
  N12 H12N . 0.9000 no
  N21 C21 . 1.485(5) no
  N21 H21M . 0.9000 no
  N21 H21N . 0.9000 no
  N22 C28 . 1.491(5) no
  N22 H22M . 0.9000 no
  N22 H22N . 0.9000 no
  C11 C12 . 1.536(6) no
  C11 H11A . 0.9700 no
  C11 H11B . 0.9700 no
  C12 C14 . 1.522(6) no
  C12 C13 . 1.527(6) no
  C12 C15 . 1.539(6) no
  C13 H13A . 0.9700 no
  C13 H13B . 0.9700 no
  C14 H14A . 0.9600 no
  C14 H14B . 0.9600 no
  C14 H14C . 0.9600 no
  C15 H15A . 0.9600 no
  C15 H15B . 0.9600 no
  C15 H15C . 0.9600 no
  C21 C22 . 1.512(5) no
  C21 H21A . 0.9700 no
  C21 H21B . 0.9700 no
  C22 C21 2 1.512(5) no
  C22 C24 . 1.530(8) no
  C22 C25 . 1.539(9) no
  C24 H24A . 0.9600 no
  C24 H24B . 0.9600 no
  C24 H24C . 0.9600 no
  C25 H25A . 0.9600 no
  C25 H25B . 0.9600 no
  C25 H25C . 0.9600 no
  C27 C28 . 1.518(5) no
  C27 C28 2 1.518(5) no
  C27 C30 . 1.527(9) no
  C27 C29 . 1.534(9) no
  C28 H28A . 0.9700 no
  C28 H28B . 0.9700 no
  C29 H29A . 0.9600 no
  C29 H29B . 0.9600 no
  C29 H29C . 0.9600 no
  C30 H30A . 0.9600 no
  C30 H30B . 0.9600 no
  C30 H30C . 0.9600 no