#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006544.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_2006544
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1369
_journal_page_last  1371
_publ_section_title
;
Brochantite
;
loop_
_publ_author_name
  'Helliwell, Madeleine'
  'Smith, Joseph V.'
_chemical_formula_moiety  'Cu4 SO4 (OH)6 '
_chemical_formula_sum  'H6 Cu4 O10 S '
_chemical_formula_weight  452.29
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,  -z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,  +z'
_cell_length_a  13.0870(10)
_cell_length_b  9.8350(10)
_cell_length_c  6.015(2)
_cell_angle_alpha  90
_cell_angle_beta  103.330(10)
_cell_angle_gamma  90
_cell_volume  753.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  3.988
_diffrn_ambient_temperature  296.2
_refine_ls_R_factor_obs  .0416
_refine_ls_wR_factor_obs  .0394
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Cu1  .29394(9)  .49030(10)
  .5202(2)  .0108(3) Uani d ? . 1.000
  Cu2  .29794(9)  .49040(10)
  1.0240(2)  .0125(3) Uani d ? . 1.000
  Cu3  .11808(9)  .26070(10)
  .1818(2)  .0100(3) Uani d ? . 1.000
  Cu4  .12008(9)  .25650(10)
  .6848(2)  .0109(3) Uani d ? . 1.000
  S1  .3875(2)  .1979(2)  .3165(4)  .0104(5) Uani d ? . 1.000
  O1  .0937(5)  .1313(6)  .4180(10)
  .008(2) Uani d ? . 1.000
  O2  .0821(5)  .1335(6)  .9180(10)
  .012(2) Uani d ? . 1.000
  O3  .1608(5)  .3809(6)  .4600(10)
  .0100(10)
  Uiso d ? . 1.000
  O4  .1551(5)  .3822(6)  .9480(10)
  .011(2) Uani d ? . 1.000
  O5  .2451(5)  .5945(7)  .2450(10)
  .0110(10)
  Uiso d ? . 1.000
  O6  .3583(5)  .4006(6)  .8030(10)
  .0120(10)
  Uiso d ? . 1.000
  O7  .2787(5)  .1451(7)  .2610(10)
  .014(2) Uani d ? . 1.000
  O8  .3828(5)  .3487(6)  .3120(10)
  .0130(10)
  Uiso d ? . 1.000
  O9  .4431(5)  .1493(6)  .1420(10)
  .014(2) Uani d ? . 1.000
  O10  .4418(5)  .1519(7)  .5450(10)
  .016(2) Uani d ? . 1.000
  H1  .0299  .1224  .3510  .009 Uiso c ? . 1.000
  H2  .0032  .1668  .8464  .013 Uiso c ? . 1.000
  H3  .1065  .4379  .3980  .011 Uiso c ? . 1.000
  H4  .1005  .4526  .9185  .013 Uiso c ? . 1.000
  H5  .1806  .6052  .1661  .012 Uiso c ? . 1.000
  H6  .3494  .3160  .7781  .013 Uiso c ? . 1.000
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
  Cu1  .0091(6)  .0119(6)  .0113(6)  -.0020(5)  .0021(5)  .0003(5)
  Cu2  .0127(6)  .0115(6)  .0133(7)  -.0013(5)  .0031(5)  -.0016(5)
  Cu3  .0109(5)  .0101(5)  .0094(5)  -.0015(5)  .0030(4)  -.0011(5)
  Cu4  .0124(5)  .0107(6)  .0097(5)  -.0019(5)  .0024(4)  -.0002(5)
  S1  .0100(10)
  .0080(10)
  .0130(10)
  .0016(8)  .0015(8)  -.0012(9)
  O1  .003(3)  .008(3)  .013(3)  .001(2)  .004(2)  .003(3)
  O2  .011(3)  .013(4)  .009(3)  -.001(3)  -.001(3)  -.001(3)
  O4  .011(3)  .012(3)  .010(3)  -.001(3)  .002(2)  -.001(3)
  O7  .009(3)  .020(4)  .014(3)  -.002(3)  .005(3)  -.002(3)
  O9  .012(3)  .019(4)  .014(4)  -.002(3)  .007(3)  -.005(3)
  O10  .019(4)  .020(4)  .008(3)  .001(3)  -.001(3)  .004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 Cu2 . . 3.019(2) yes
  Cu1 Cu2 . 1_554 2.997(2) yes
  Cu3 Cu4 . . 3.020(2) yes
  Cu3 Cu4 . 1_554 2.996(2) yes
  Cu1 O1 . 2_556 1.992(6) yes
  Cu1 O3 . . 2.008(6) yes
  Cu1 O5 . . 1.926(6) yes
  Cu1 O6 . . 1.928(6) yes
  Cu1 O7 . 2_556 2.352(7) yes
  Cu1 O8 . . 2.353(6) yes
  Cu2 O2 . 2_557 2.078(6) yes
  Cu2 O4 . . 2.107(6) yes
  Cu2 O5 . 1_556 1.929(6) yes
  Cu2 O6 . . 1.912(6) yes
  Cu2 O7 . 2_556 2.338(7) yes
  Cu2 O8 . 1_556 2.299(6) yes
  Cu3 O1 . . 1.990(6) yes
  Cu3 O2 . 1_554 1.992(6) yes
  Cu3 O3 . . 2.021(6) yes
  Cu3 O4 . 1_554 1.988(6) yes
  Cu3 O7 . . 2.339(6) yes
  Cu3 O9 . 4_455 2.415(6) yes
  Cu4 O1 . . 1.987(6) yes
  Cu4 O2 . . 1.998(6) yes
  Cu4 O3 . . 1.984(6) yes
  Cu4 O4 . . 1.979(6) yes
  Cu4 O5 . 2_546 2.342(6) yes
  Cu4 O10 . 4_455 2.461(7) yes
  S1 O7 . . 1.480(6) no
  S1 O8 . . 1.484(6) no
  S1 O9 . . 1.489(6) no
  S1 O10 . . 1.464(7) no
  O1 H1 . .  .85 no
  O2 H2 . . 1.07 no
  O3 H3 . .  .92 no
  O4 H4 . .  .98 no
  O5 H5 . .  .87 no
  O6 H6 . .  .85 no