#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000127.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_4000127
_journal_name_full 'Chemistry of Materials'
_journal_year    2002
_chemical_formula_sum   'C14 H12 Cl4 Co0.40 Fe0.60 S12 '
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'C 2/c'
_symmetry_Int_Tables_number            15
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '   -x,   +y,1/2-z'
  '   -x,   -y,   -z'
  '   +x,   -y,1/2+z'
  '1/2+x,1/2+y,   +z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,   -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a                         24.073(6)
_cell_length_b                         5.847(7)
_cell_length_c                         22.45(1)
_cell_angle_alpha                      90
_cell_angle_beta                       118.93(3)
_cell_angle_gamma                      90
_cell_volume                           2765(3)
_cell_formula_units_Z                  4
_cell_measurement_temperature          293.2
_cell_measurement_reflns_used          7
_cell_measurement_theta_min            10.8
_cell_measurement_theta_max            11.9
_exptl_crystal_description            'prismatic'
_exptl_crystal_colour                 'colorless'
_exptl_crystal_size_max                0.20
_exptl_crystal_size_mid                0.20
_exptl_crystal_size_min                0.20
_exptl_crystal_density_diffrn          1.835
_exptl_crystal_density_meas            'not measured'
_chemical_formula_weight               763.86
_exptl_crystal_F_000                   1529.60
_exptl_absorpt_coefficient_mu          1.874
_exptl_absorpt_correction_type         none
_diffrn_ambient_temperature            293.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                 'Mo K\a'
_diffrn_radiation_source              'X-ray tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'scintillation counter'
_diffrn_measurement_device            'AFC7R'
_diffrn_measurement_method            \w
_diffrn_standards_number              3
_diffrn_standards_interval_count      150
_diffrn_standards_decay_%             0.46
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
     -5      -1      3
     -5      -1      4
     -4       0      2
_diffrn_reflns_number                  4509
_reflns_number_total                   4407
_reflns_number_gt                      741
_reflns_threshold_expression           I>3.00\s(I)
_diffrn_reflns_av_R_equivalents        0.12902
_diffrn_reflns_av_sigmaI/netI          0.415
_diffrn_reflns_limit_h_min             -33
_diffrn_reflns_limit_h_max             29
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             8
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             31
_diffrn_reflns_theta_min               1.03
_diffrn_reflns_theta_max               30.02
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11           -0.03689
_diffrn_orient_matrix_UB_12            0.00104
_diffrn_orient_matrix_UB_13            0.00889
_diffrn_orient_matrix_UB_21           -0.02898
_diffrn_orient_matrix_UB_22            0.04002
_diffrn_orient_matrix_UB_23           -0.04874
_diffrn_orient_matrix_UB_31           -0.00718
_diffrn_orient_matrix_UB_32           -0.16623
_diffrn_orient_matrix_UB_33           -0.01162
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Co(1) 0.5000 0.5200(9) 0.2500 0.049(2) 0.44(1)   S Uani d ?
Cl(1) 0.5088(4) 0.306(2) 0.3329(4) 0.099(3) 1.000   .  Uani d ?
Cl(2) 0.5860(4) 0.730(1) 0.2869(4) 0.099(3) 1.000   .  Uani d ?
S(1) 0.3303(3) -0.318(1) -0.1633(3) 0.065(2) 1.000   .  Uani d ?
S(2) 0.4476(3) -0.318(1) -0.0060(3) 0.056(2) 1.000   .  Uani d ?
S(3) 0.2803(3) 0.093(1) -0.1233(3) 0.046(2) 1.000   .  Uani d ?
S(4) 0.3860(2) 0.097(1) 0.0155(3) 0.038(2) 1.000   .  Uani d ?
S(5) 0.2204(3) 0.539(1) -0.0876(3) 0.041(2) 1.000   .  Uani d ?
S(6) 0.3300(2) 0.534(1) 0.0528(3) 0.038(2) 1.000   .  Uani d ?
C(1) 0.345(1) -0.142(6) -0.219(1) 0.09(1) 1.000   .  Uani d ?
C(2) 0.501(1) -0.206(5) 0.077(1) 0.066(9) 1.000   .  Uani d ?
C(3) 0.339(1) -0.121(3) -0.104(1) 0.035(6) 1.000   .  Uani d ?
C(4) 0.385(1) -0.120(4) -0.038(1) 0.038(7) 1.000   .  Uani d ?
C(5) 0.3157(8) 0.218(4) -0.047(1) 0.045(7) 1.000   .  Uani d ?
C(6) 0.2934(9) 0.406(3) -0.0291(8) 0.030(5) 1.000   .  Uani d ?
C(7) 0.2255(8) 0.752(4) -0.030(1) 0.041(7) 1.000   .  Uani d ?
H(1) 0.3589 0.0119 -0.2010 0.088 1.000   .  Uiso c ?
H(2) 0.3781 -0.2021 -0.2276 0.088 1.000   .  Uiso c ?
H(3) 0.3080 -0.1214 -0.2633 0.088 1.000   .  Uiso c ?
H(4) 0.4876 -0.2369 0.1101 0.073 1.000   .  Uiso c ?
H(5) 0.5438 -0.2675 0.0953 0.073 1.000   .  Uiso c ?
H(6) 0.5058 -0.0401 0.0765 0.073 1.000   .  Uiso c ?