#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202331.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_2202331
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m639
_journal_page_last  m641
_publ_section_title
;
Piperazinium chromate(VI)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Srinivasan, Bikshandarkoil R. '
  'N\"ather, Christian'
  'Bensch, Wolfgang'
_chemical_name_common  'Piperazinium chromate(VI)'
_chemical_formula_moiety  'C4 H12 N2 2+, O4 Cr 2-'
_chemical_formula_sum  'C4 H12 Cr N2 O4'
_chemical_formula_iupac  'C4 H12 N2 2+, O4 Cr 2-'
_chemical_formula_weight  204.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.6651(9)
_cell_length_b  12.3726(18)
_cell_length_c  8.4886(10)
_cell_angle_alpha  90.00
_cell_angle_beta  93.766(12)
_cell_angle_gamma  90.00
_cell_volume  803.30(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.688
_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
  Cr1 0.21819(3) 0.910006(19) 0.17835(3) 0.02268(10) Uani d . 1 . . Cr
  O1 0.03085(15) 0.90257(10) 0.26610(15) 0.0314(2) Uani d . 1 . . O
  O2 0.20805(17) 0.81921(11) 0.03380(13) 0.0346(3) Uani d . 1 . . O
  O3 0.38107(15) 0.88111(13) 0.30737(14) 0.0392(3) Uani d . 1 . . O
  O4 0.2389(2) 1.02997(12) 0.10613(18) 0.0495(4) Uani d . 1 . . O
  N1 0.14987(18) 0.91284(11) 0.74774(15) 0.0270(3) Uani d . 1 . . N
  H1N1 0.0788 0.9706 0.7508 0.032 Uiso calc R 1 . . H
  H2N1 0.1610 0.8842 0.8453 0.032 Uiso calc R 1 . . H
  C1 0.0691(2) 0.83133(14) 0.63617(18) 0.0291(3) Uani d . 1 . . C
  H1A 0.0490 0.8631 0.5321 0.035 Uiso calc R 1 . . H
  H1B -0.0426 0.8083 0.6719 0.035 Uiso calc R 1 . . H
  C2 0.1892(2) 0.73577(14) 0.6280(2) 0.0328(3) Uani d . 1 . . C
  H2A 0.2012 0.7006 0.7303 0.039 Uiso calc R 1 . . H
  H2B 0.1395 0.6841 0.5518 0.039 Uiso calc R 1 . . H
  N2 0.36406(18) 0.77052(13) 0.58131(16) 0.0330(3) Uani d . 1 . . N
  H1N2 0.3535 0.7987 0.4834 0.040 Uiso calc R 1 . . H
  H2N2 0.4349 0.7126 0.5793 0.040 Uiso calc R 1 . . H
  C3 0.4435(2) 0.85223(15) 0.6925(2) 0.0343(3) Uani d . 1 . . C
  H3A 0.5551 0.8755 0.6569 0.041 Uiso calc R 1 . . H
  H3B 0.4638 0.8204 0.7966 0.041 Uiso calc R 1 . . H
  C4 0.3232(2) 0.94819(14) 0.7014(2) 0.0334(3) Uani d . 1 . . C
  H4A 0.3729 0.9997 0.7780 0.040 Uiso calc R 1 . . H
  H4B 0.3110 0.9837 0.5994 0.040 Uiso calc R 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
  Cr1 0.02214(14) 0.02577(14) 0.01977(13) -0.00299(8) -0.00120(8) 0.00162(8)
  O1 0.0264(5) 0.0316(6) 0.0369(6) 0.0027(4) 0.0064(4) -0.0005(5)
  O2 0.0438(7) 0.0370(7) 0.0232(5) -0.0006(5) 0.0033(5) -0.0036(4)
  O3 0.0258(5) 0.0605(9) 0.0304(6) -0.0027(5) -0.0055(4) 0.0051(6)
  O4 0.0655(9) 0.0360(7) 0.0462(7) -0.0165(7) -0.0024(7) 0.0122(6)
  N1 0.0289(6) 0.0278(6) 0.0245(6) 0.0051(5) 0.0034(5) -0.0006(5)
  C1 0.0250(6) 0.0326(8) 0.0294(7) -0.0016(6) -0.0019(5) 0.0018(6)
  C2 0.0413(8) 0.0237(7) 0.0324(7) -0.0016(6) -0.0048(6) -0.0023(6)
  N2 0.0330(6) 0.0370(7) 0.0285(6) 0.0144(6) -0.0009(5) -0.0042(6)
  C3 0.0233(7) 0.0395(9) 0.0395(8) 0.0018(6) -0.0017(6) -0.0024(7)
  C4 0.0314(7) 0.0257(7) 0.0432(9) -0.0036(6) 0.0031(6) -0.0020(7)
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
  Cr1 O4 . 1.6176(14) y
  Cr1 O3 . 1.6451(12) y
  Cr1 O2 . 1.6617(12) y
  Cr1 O1 . 1.6631(12) y
  N1 C4 . 1.476(2) y
  N1 C1 . 1.490(2) y
  N1 H1N1 . 0.9000 n
  N1 H2N1 . 0.9000 n
  C1 C2 . 1.503(2) y
  C1 H1A . 0.9700 n
  C1 H1B . 0.9700 n
  C2 N2 . 1.486(2) y
  C2 H2A . 0.9700 n
  C2 H2B . 0.9700 n
  N2 C3 . 1.486(2) y
  N2 H1N2 . 0.9000 n
  N2 H2N2 . 0.9000 n
  C3 C4 . 1.508(2) y
  C3 H3A . 0.9700 n
  C3 H3B . 0.9700 n
  C4 H4A . 0.9700 n
  C4 H4B . 0.9700 n
_cod_database_code 2202331