#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011738.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_2011738
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  151
_journal_page_last  153
_publ_section_title
;
(\h^2^-Allylammonium)aquabis(sulfamato-N)copper(I)
;
_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
  'Melnyk, Oksana P.'
  'Schollmeyer, Dieter'
  'Olijnyk, Volodymyr V.'
  'Filinchuk, Yaroslav E.'
_chemical_formula_moiety  'C3 H14 Cu N3 O7 S2'
_chemical_formula_sum  'C3 H14 Cu N3 O7 S2'
_chemical_formula_iupac  '[Cu (C3 H8 N) (NH2 S O3)2 (H2 O)]'
_chemical_formula_weight  331.83
_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  13.5437(5)
_cell_length_b  8.89230(10)
_cell_length_c  9.7121(4)
_cell_angle_alpha  90.00
_cell_angle_beta  103.593(2)
_cell_angle_gamma  90.00
_cell_volume  1136.91(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.939
_exptl_crystal_density_meas  1.92
_diffrn_ambient_temperature  298(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
  Cu  .21481(3)  .44817(5)  .33716(5)  .0174(2) Uani d . 1 . . Cu
  S1  .02568(5)  .28010(8)  .41619(8)  .0173(2) Uani d . 1 . . S
  S2  .36509(5)  .17255(8)  .39079(7)  .0167(2) Uani d . 1 . . S
  O1  .0771(2)  .1461(3)  .3855(3)  .0280(5) Uani d . 1 . . O
  O2  .0582(3)  .3308(4)  .5598(3)  .0445(8) Uani d . 1 . . O
  O3  -.0830(2)  .2706(3)  .3647(4)  .0443(8) Uani d . 1 . . O
  O4  .3746(2)  .0161(3)  .3606(4)  .0426(7) Uani d . 1 . . O
  O5  .44758(17)  .2618(3)  .3620(2)  .0232(5) Uani d . 1 . . O
  O6  .3459(2)  .2022(3)  .5285(3)  .0331(6) Uani d . 1 . . O
  O7  .1960(2)  .5313(3)  .1029(3)  .0244(5) Uani d . 1 . . O
  H13  .173(4)  .483(6)  .043(6)  .036(14) Uiso d . 1 . . H
  H14  .167(4)  .594(6)  .100(5)  .029(13) Uiso d . 1 . . H
  N1  .0622(2)  .4155(3)  .3166(3)  .0226(6) Uani d . 1 . . N
  H1  .0353  .5031  .3365  .043(13) Uiso calc R 1 . . H
  H2  .0343  .3945  .2251  .08(2) Uiso calc R 1 . . H
  N2  .26068(19)  .2417(3)  .2771(3)  .0156(5) Uani d . 1 . . N
  H3  .2094  .1756  .2703  .028(11) Uiso calc R 1 . . H
  H4  .2737  .2505  .1908  .038(12) Uiso calc R 1 . . H
  N3  .4089(2)  .5527(3)  .2168(3)  .0244(6) Uani d G 1 . . N
  H10  .4356  .4730  .2583  .052(16) Uiso calc G 1 . . H
  H11  .4518  .5975  .1795  .031(11) Uiso calc G 1 . . H
  H12  .3566  .5296  .1524  .042(14) Uiso calc G 1 . . H
  C1  .2527(3)  .6328(5)  .4624(5)  .0375(9) Uani d . 1 . . C
  H5  .2225  .7201  .4191  .034(12) Uiso calc R 1 . . H
  H6  .2240  .5824  .5274  .066(18) Uiso calc R 1 . . H
  C2  .3385(3)  .5788(4)  .4305(4)  .0238(7) Uani d . 1 . . C
  H7  .3679  .4914  .4745  .058(16) Uiso calc R 1 . . H
  C3  .3873(3)  .6568(4)  .3260(4)  .0265(7) Uani d . 1 . . C
  H8  .3427  .7364  .2795  .055(15) Uiso calc R 1 . . H
  H9  .4504  .7029  .3766  .048(14) 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
  Cu  .0166(3)  .0126(3)  .0257(3)  -.00059(16)  .01033(19)  -.00149(16)
  S1  .0193(4)  .0148(4)  .0204(4)  -.0009(3)  .0102(3)  .0031(3)
  S2  .0201(4)  .0126(4)  .0194(4)  .0056(3)  .0087(3)  .0033(3)
  O1  .0390(14)  .0158(11)  .0313(12)  .0042(10)  .0123(11)  .0031(9)
  O2  .071(2)  .0427(17)  .0188(12)  .0113(15)  .0085(13)  -.0027(11)
  O3  .0201(13)  .0383(16)  .075(2)  -.0061(11)  .0128(13)  .0182(15)
  O4  .0473(17)  .0126(12)  .066(2)  .0114(11)  .0096(15)  -.0014(12)
  O5  .0185(11)  .0274(12)  .0254(11)  .0019(9)  .0081(9)  .0040(9)
  O6  .0414(15)  .0455(16)  .0166(11)  .0064(12)  .0152(10)  .0092(11)
  O7  .0262(13)  .0169(12)  .0289(14)  .0043(11)  .0040(10)  -.0023(10)
  N1  .0162(12)  .0184(13)  .0352(15)  .0028(10)  .0104(11)  .0115(11)
  N2  .0155(12)  .0138(11)  .0185(12)  .0013(9)  .0060(9)  -.0004(9)
  N3  .0244(14)  .0228(15)  .0305(15)  -.0097(11)  .0154(12)  -.0040(12)
  C1  .048(2)  .0277(19)  .043(2)  -.0078(17)  .0238(19)  -.0206(17)
  C2  .0305(17)  .0189(15)  .0231(15)  -.0068(13)  .0083(13)  -.0084(13)
  C3  .0330(18)  .0165(15)  .0321(17)  -.0123(13)  .0119(14)  -.0072(13)
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
  Cu C1 . 2.035(4) yes
  Cu N1 . 2.050(3) yes
  Cu C2 . 2.066(3) yes
  Cu N2 . 2.066(3) yes
  Cu O7 . 2.348(3) yes
  S1 O2 . 1.433(3) ?
  S1 O3 . 1.442(3) ?
  S1 O1 . 1.447(3) ?
  S1 N1 . 1.690(3) yes
  S2 O4 . 1.433(3) ?
  S2 O6 . 1.446(2) ?
  S2 O5 . 1.450(2) ?
  S2 N2 . 1.692(3) yes
  N3 C3 . 1.488(4) ?
  C1 C2 . 1.359(5) yes
  C2 C3 . 1.504(5) ?
_cod_database_code 2011738