#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200114.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_2200114
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m53
_journal_page_last  m54
_publ_section_title
;
Tetraaqua(nitromethane)potassium bromide monohydrate
;
_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
  'Willett, Roger D.'
_chemical_formula_moiety  'C H11 K N O6 1+, Br 1-, H2 O1'
_chemical_formula_sum  'C H13 Br K N O7'
_chemical_formula_iupac  '[K (C H3 N O2) (H2 O)5] Br, H2 O'
_chemical_formula_weight  270.13
_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  6.8004(3)
_cell_length_b  13.8358(5)
_cell_length_c  10.8658(4)
_cell_angle_alpha  90.00
_cell_angle_beta  97.8960(10)
_cell_angle_gamma  90.00
_cell_volume  1012.66(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.772
_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
  Br  .10631(8)  .66576(4)  -.03113(5)  .0476(3) Uani d . 1 . . Br
  K  .23119(12)  .52923(6)  .41211(8)  .0212(3) Uani d D 1 . . K
  O7  .1569(6)  .3550(3)  .3808(4)  .0460(9) Uani d D 1 . . O
  O6  .2101(6)  .4895(3)  .1846(3)  .0446(9) Uani d D 1 . . O
  O5  .2141(7)  .6833(3)  .3017(4)  .0569(11) Uani d D 1 . . O
  O4  .4731(6)  .6512(3)  -.1998(4)  .0564(11) Uani d D 1 . . O
  O3  .2656(6)  .6654(3)  .5625(4)  .0496(10) Uani d D 1 . . O
  O2  .4316(4)  .4578(2)  .6055(3)  .0325(8) Uani d . 1 . . O
  N1  .2844(6)  .4423(3)  .6622(4)  .0468(11) Uani d . 1 . . N
  C1  .3134(10)  .3942(5)  .7861(6)  .0512(16) Uani d . 1 . . C
  O1  .1123(4)  .4671(3)  .6151(3)  .0386(8) Uani d . 1 . . O
  H1A  .313(16)  .325(8)  .766(10)  .15(4) Uiso d . 1 . . H
  H1B  .214(10)  .398(5)  .830(6)  .07(2) Uiso d . 1 . . H
  H1C  .420(13)  .399(6)  .830(8)  .10(3) Uiso d . 1 . . H
  H3A  .333(9)  .655(4)  .640(4)  .062(19) Uiso d D 1 . . H
  H3B  .323(10)  .717(4)  .531(6)  .08(2) Uiso d D 1 . . H
  H4A  .570(8)  .601(4)  -.177(6)  .08(2) Uiso d D 1 . . H
  H4B  .377(9)  .646(5)  -.144(6)  .09(2) Uiso d D 1 . . H
  H5A  .105(9)  .723(5)  .288(7)  .11(3) Uiso d D 1 . . H
  H5C  .331(11)  .721(7)  .302(14)  .27(8) Uiso d D 1 . . H
  H6A  .192(10)  .541(4)  .136(5)  .07(2) Uiso d D 1 . . H
  H6C  .118(9)  .441(4)  .154(6)  .08(2) Uiso d D 1 . . H
  H7A  .025(6)  .348(4)  .381(6)  .07(2) Uiso d D 1 . . H
  H7C  .222(8)  .310(4)  .431(5)  .060(18) Uiso d 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
  Br  .0514(4)  .0424(4)  .0487(4)  -.0064(2)  .0060(3)  -.0060(2)
  K  .0131(5)  .0239(5)  .0266(5)  .0003(3)  .0033(3)  .0015(4)
  O7  .044(2)  .035(2)  .057(2)  .0036(17)  .0019(19)  .0020(18)
  O6  .045(2)  .046(2)  .041(2)  -.0068(18)  -.0015(17)  .0035(18)
  O5  .068(3)  .044(2)  .063(3)  .010(2)  .022(2)  .0158(19)
  O4  .051(2)  .054(2)  .067(3)  -.002(2)  .018(2)  -.005(2)
  O3  .058(3)  .037(2)  .055(3)  -.0034(18)  .007(2)  -.0037(18)
  O2  .0165(15)  .0436(19)  .0389(19)  -.0022(13)  .0089(13)  .0101(14)
  N1  .041(3)  .041(3)  .058(3)  -.004(2)  .005(2)  .003(2)
  C1  .034(3)  .076(5)  .044(3)  -.002(3)  .006(3)  .024(3)
  O1  .0128(16)  .058(2)  .044(2)  .0069(14)  .0013(14)  .0144(16)
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
  K O1 3_566 2.315(3) ?
  K O2 3_666 2.334(3) ?
  K O5 . 2.441(4) ?
  K O7 . 2.477(4) ?
  K O3 . 2.484(4) ?
  K O6 . 2.517(4) ?
  K O2 . 2.543(3) ?
  K O1 . 2.598(3) ?
  O7 H7A .  .90(4) ?
  O7 H7C .  .90(4) ?
  O6 H6A .  .88(4) ?
  O6 H6C .  .94(4) ?
  O5 H5A .  .92(4) ?
  O5 H5C .  .95(5) ?
  O4 H4A .  .96(4) ?
  O4 H4B .  .95(4) ?
  O3 H3A .  .91(4) ?
  O3 H3B .  .90(4) ?
  O2 N1 . 1.263(5) ?
  O2 K 3_666 2.334(3) ?
  N1 O1 . 1.259(5) ?
  N1 C1 . 1.491(7) ?
  C1 H1A .  .98(11) ?
  C1 H1B .  .88(7) ?
  C1 H1C .  .81(9) ?
  O1 K 3_566 2.315(3) ?
_cod_database_code 2200114