#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008874.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_2008874
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1383
_journal_page_last  1384
_publ_section_title
;
A mixed transition metal molybdate, \b-(Co~0.7~Fe~0.3~)MoO~4~
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Ehrenberg, Helmut'
  'Svoboda, Ingrid'
  'Wiesmann, Marc'
  'Weitzel, Hans'
_chemical_formula_sum  'Co0.70Fe0.30 Mo O4'
_chemical_formula_weight  217.54
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_cell_length_a  10.221(3)
_cell_length_b  9.275(3)
_cell_length_c  7.024(2)
_cell_angle_alpha  90.00
_cell_angle_beta  106.87(2)
_cell_angle_gamma  90.00
_cell_volume  637.2(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  299(2)
_exptl_crystal_density_diffrn  4.546
_diffrn_ambient_temperature  299(2)
_refine_ls_R_factor_obs  0.037
_refine_ls_wR_factor_obs  0.087
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Mo1 0.27128(5) 0 0.40442(8) 0.00776(13) Uani d S 1 . Mo
  Mo2 1/2 0.24850(6) 0 0.00722(13) Uani d S 1 . Mo
  Co1 1/2 0.32151(10) 1/2 0.0080(2) Uani d SP 0.57(9) . Co
  Fe1 1/2 0.32151(10) 1/2 0.0080(2) Uani d SP 0.43(9) . Fe
  Co2 0.19949(9) 0 -0.14440(13) 0.0077(2) Uani d SP 0.82(9) . Co
  Fe2 0.19949(9) 0 -0.14440(13) 0.0077(2) Uani d SP 0.18(9) . Fe
  O1 0.3662(4) 0.1562(5) 0.4720(7) 0.0234(8) Uani d . 1 . O
  O2 0.1415(5) 0 0.5393(7) 0.0090(8) Uani d S 1 . O
  O3 0.4576(3) 0.3472(4) 0.1959(5) 0.0109(6) Uani d . 1 . O
  O4 0.3577(4) 0.1440(4) -0.1093(6) 0.0187(7) Uani d . 1 . O
  O5 0.2016(6) 0 0.1458(8) 0.0230(13) Uani d S 1 . O
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
  Mo1 0.0067(2) 0.0113(2) 0.0057(2) 0 0.0023(2) 0
  Mo2 0.0089(2) 0.0076(2) 0.0054(2) 0 0.0024(2) 0
  Co1 0.0086(4) 0.0089(4) 0.0060(4) 0 0.0015(3) 0
  Fe1 0.0086(4) 0.0089(4) 0.0060(4) 0 0.0015(3) 0
  Co2 0.0075(4) 0.0095(4) 0.0056(4) 0 0.0012(3) 0
  Fe2 0.0075(4) 0.0095(4) 0.0056(4) 0 0.0012(3) 0
  O1 0.025(2) 0.022(2) 0.026(2) -0.013(2) 0.012(2) -0.005(2)
  O2 0.011(2) 0.011(2) 0.007(2) 0 0.005(2) 0
  O3 0.0130(14) 0.0125(14) 0.0070(12) 0.0026(12) 0.0029(11) 0.0006(11)
  O4 0.021(2) 0.017(2) 0.017(2) -0.0113(14) 0.0036(13) -0.0032(14)
  O5 0.017(2) 0.045(4) 0.008(2) 0 0.006(2) 0
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
  Mo1 O1 . 1.731(4) yes
  Mo1 O1 6 1.731(4) yes
  Mo1 O5 . 1.748(6) yes
  Mo1 O2 . 1.841(5) yes
  Mo2 O4 . 1.731(4) yes
  Mo2 O4 2_655 1.731(4) yes
  Mo2 O3 . 1.807(3) yes
  Mo2 O3 2_655 1.807(3) yes
  Co1 O1 . 2.026(4) yes
  Co1 O1 2_656 2.026(4) yes
  Co1 O3 2_656 2.066(3) yes
  Co1 O3 . 2.066(3) yes
  Co1 O2 3 2.163(3) yes
  Co1 O2 7_556 2.163(3) yes
  Fe1 O1 . 2.026(4) ?
  Fe1 O1 2_656 2.026(4) ?
  Fe1 O3 2_656 2.066(3) ?
  Fe1 O3 . 2.066(3) ?
  Fe1 O2 3 2.163(3) ?
  Fe1 O2 7_556 2.163(3) ?
  Co2 O5 . 2.032(6) yes
  Co2 O4 . 2.057(4) yes
  Co2 O4 6 2.057(4) yes
  Co2 O3 4_545 2.093(4) yes
  Co2 O3 7 2.093(4) yes
  Co2 O2 1_554 2.126(5) yes
  Fe2 O5 . 2.032(6) ?
  Fe2 O4 . 2.057(4) ?
  Fe2 O4 6 2.057(4) ?
  Fe2 O3 4_545 2.093(4) ?
  Fe2 O3 7 2.093(4) ?
  Fe2 O2 1_554 2.126(5) ?
  O3 Fe2 7 2.093(4) ?
  O3 Co2 7 2.093(4) ?