#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200090.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_2200090
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i26
_journal_page_last  i27
_publ_section_title
;
Refinement of ferrous sulfate heptahydrate (melanterite) with
low-temperature CCD data
;
loop_
_publ_author_name
  'Fronczek, Frank R.'
  'Collins, Sibrina N.'
  'Chan, Julia Y.'
_chemical_name_common  melanterite
_chemical_formula_moiety  'Fe H12 O6 2+, S O4 2-, H2 O'
_chemical_formula_sum  'Fe H14 O11 S'
_chemical_formula_iupac  '[Fe (H2 O1)6] (S1 O4), H2 O1'
_chemical_formula_weight  278.02
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
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  13.9969(3)
_cell_length_b  6.4803(2)
_cell_length_c  11.0211(2)
_cell_angle_alpha  90
_cell_angle_beta  105.5959(11)
_cell_angle_gamma  90
_cell_volume  962.85(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  120
_exptl_crystal_density_diffrn  1.918
_diffrn_ambient_temperature  120
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
  Fe1  .0000  .5000  .5000  .01048(6) Uani d S 1 . . Fe
  Fe2  .5000  .5000  .0000  .01082(6) Uani d S 1 . . Fe
  S1  .225907(19)  .47057(4)  .17436(3)  .00979(6) Uani d . 1 . . S
  O1  .20391(6)  .46976(12)  .03470(8)  .01296(15) Uani d . 1 . . O
  O2  .13563(6)  .53433(12)  .21052(8)  .01308(15) Uani d . 1 . . O
  O3  .30711(6)  .61746(13)  .22568(8)  .01529(16) Uani d . 1 . . O
  O4  .25504(6)  .26083(12)  .22414(8)  .01460(16) Uani d . 1 . . O
  O1W  .11878(7)  .39585(16)  .43692(10)  .0220(2) Uani d . 1 . . O
  H11  .1457(14)  .284(3)  .4568(19)  .035(5) Uiso d . 1 . . H
  H12  .1220(14)  .439(3)  .369(2)  .036(5) Uiso d . 1 . . H
  O2W  -.09794(7)  .45678(15)  .31502(9)  .01677(17) Uani d . 1 . . O
  H22  -.1139(15)  .332(3)  .2951(19)  .042(6) Uiso d . 1 . . H
  H24  -.1478(16)  .529(3)  .295(2)  .036(6) Uiso d . 1 . . H
  O3W  .02900(7)  .79563(13)  .43354(9)  .01622(16) Uani d . 1 . . O
  H31  .0790(14)  .876(3)  .4570(17)  .028(5) Uiso d . 1 . . H
  H32  -.0120(16)  .874(3)  .383(2)  .042(6) Uiso d . 1 . . H
  O4W  .47869(7)  .45429(15)  .17987(9)  .01569(16) Uani d . 1 . . O
  H41  .4297(17)  .511(3)  .193(2)  .033(5) Uiso d . 1 . . H
  H47  .5233(15)  .460(3)  .243(2)  .031(5) Uiso d . 1 . . H
  O5W  .56928(7)  .78270(14)  .06196(9)  .01697(17) Uani d . 1 . . O
  H54  .6209(15)  .784(3)  .129(2)  .036(5) Uiso d . 1 . . H
  H57  .5860(15)  .847(3)  .010(2)  .045(6) Uiso d . 1 . . H
  O6W  .64607(6)  .35354(14)  .05669(9)  .01744(17) Uani d . 1 . . O
  H61  .6967(14)  .414(3)  .0416(18)  .033(5) Uiso d . 1 . . H
  H63  .6655(15)  .280(3)  .129(2)  .047(6) Uiso d . 1 . . H
  O7W  .36626(7)  .00643(13)  .11265(10)  .01654(17) Uani d . 1 . . O
  H74  .3234(15)  .070(3)  .134(2)  .039(5) Uiso d . 1 . . H
  H76  .3428(15)  -.107(3)  .0893(19)  .041(6) 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
  Fe1  .01138(10)  .01003(10)  .01074(11)  .00081(7)  .00421(8)  .00047(7)
  Fe2  .01027(10)  .01242(11)  .00948(11)  -.00049(7)  .00216(8)  -.00016(7)
  S1  .00908(11)  .01007(11)  .01016(12)  -.00007(8)  .00246(8)  -.00041(8)
  O1  .0138(3)  .0148(3)  .0104(4)  -.0019(3)  .0033(3)  -.0015(3)
  O2  .0120(3)  .0146(3)  .0139(4)  .0024(3)  .0057(3)  .0016(3)
  O3  .0131(3)  .0163(4)  .0161(4)  -.0040(3)  .0032(3)  -.0049(3)
  O4  .0150(4)  .0113(3)  .0167(4)  .0024(3)  .0028(3)  .0020(3)
  O1W  .0270(5)  .0233(5)  .0205(5)  .0136(4)  .0146(4)  .0112(4)
  O2W  .0174(4)  .0137(4)  .0172(4)  .0001(3)  .0014(3)  -.0011(3)
  O3W  .0148(4)  .0120(4)  .0191(4)  -.0013(3)  -.0001(3)  .0035(3)
  O4W  .0141(4)  .0217(4)  .0111(4)  .0004(3)  .0031(3)  .0003(3)
  O5W  .0186(4)  .0176(4)  .0134(4)  -.0043(3)  .0022(3)  .0000(3)
  O6W  .0132(4)  .0203(4)  .0181(4)  -.0007(3)  .0029(3)  .0072(3)
  O7W  .0177(4)  .0130(4)  .0182(4)  -.0004(3)  .0036(3)  -.0011(3)
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
  Fe1 O1W . 2.0795(9) yes
  Fe1 O1W 3_566 2.0795(9) ?
  Fe1 O2W . 2.1474(9) yes
  Fe1 O2W 3_566 2.1474(9) ?
  Fe1 O3W 3_566 2.1287(9) ?
  Fe1 O3W . 2.1287(9) yes
  Fe2 O4W . 2.1034(9) yes
  Fe2 O4W 3_665 2.1035(9) ?
  Fe2 O5W 3_665 2.0992(9) ?
  Fe2 O5W . 2.0992(9) yes
  Fe2 O6W 3_665 2.1873(9) ?
  Fe2 O6W . 2.1873(9) yes
  S1 O1 . 1.4864(9) yes
  S1 O2 . 1.4822(8) yes
  S1 O3 . 1.4738(8) yes
  S1 O4 . 1.4813(8) yes
  O1W H11 .  .82(2) ?
  O1W H12 .  .81(2) ?
  O2W H22 .  .85(2) ?
  O2W H24 .  .82(2) ?
  O3W H31 .  .856(19) ?
  O3W H32 .  .85(2) ?
  O4W H41 .  .82(2) ?
  O4W H47 .  .80(2) ?
  O5W H54 .  .89(2) ?
  O5W H57 .  .79(2) ?
  O6W H61 .  .87(2) ?
  O6W H63 .  .90(2) ?
  O7W H74 .  .81(2) ?
  O7W H76 .  .82(2) ?