#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000125.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_4000125
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010808y
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cl4 Co0.05 Fe0.95 S12'
_chemical_formula_weight         762.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.94(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.08(2)
_cell_length_b                   5.838(9)
_cell_length_c                   22.46(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      12.6
_cell_volume                     2762(5)
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.00613
_diffrn_orient_matrix_UB_12      -0.05875
_diffrn_orient_matrix_UB_13      0.03826
_diffrn_orient_matrix_UB_21      0.04705
_diffrn_orient_matrix_UB_22      -0.01128
_diffrn_orient_matrix_UB_23      0.02945
_diffrn_orient_matrix_UB_31      0.00109
_diffrn_orient_matrix_UB_32      0.16053
_diffrn_orient_matrix_UB_33      0.01606
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.25903
_diffrn_reflns_av_sigmaI/netI    0.230
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4496
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0.97
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528.20
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_reflns_number_gt                947
_reflns_number_total             4394
_reflns_threshold_expression     I>4.00σ(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H12 Cl4 Co0.05 Fe0.95 S12 '
_cod_database_code               4000125
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
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 0.519(1) 0.2500 0.068(1) 0.47(1) ST Uani d ?
Cl(1) 0.5084(3) 0.305(2) 0.3326(3) 0.107(2) 1.000 . Uani d ?
Cl(2) 0.5860(3) 0.727(2) 0.2858(3) 0.124(3) 1.000 . Uani d ?
S(1) 0.3303(3) -0.317(1) -0.1635(3) 0.071(2) 1.000 . Uani d ?
S(2) 0.4477(2) -0.317(1) -0.0056(2) 0.064(2) 1.000 . Uani d ?
S(3) 0.2803(2) 0.091(1) -0.1234(2) 0.050(1) 1.000 . Uani d ?
S(4) 0.3856(2) 0.0988(9) 0.0157(2) 0.046(1) 1.000 . Uani d ?
S(5) 0.2203(2) 0.5392(9) -0.0874(2) 0.045(1) 1.000 . Uani d ?
S(6) 0.3305(2) 0.5325(9) 0.0526(2) 0.042(1) 1.000 . Uani d ?
C(1) 0.3468(8) -0.150(7) -0.218(1) 0.13(1) 1.000 . Uani d ?
C(2) 0.5005(7) -0.206(5) 0.0763(9) 0.078(7) 1.000 . Uani d ?
C(3) 0.3343(8) -0.115(4) -0.108(1) 0.054(6) 1.000 . Uani d ?
C(4) 0.3875(7) -0.099(4) -0.0336(9) 0.057(6) 1.000 . Uani d ?
C(5) 0.3162(7) 0.220(3) -0.0438(8) 0.047(5) 1.000 . Uani d ?
C(6) 0.2924(8) 0.401(4) -0.0295(8) 0.049(5) 1.000 . Uani d ?
C(7) 0.2209(8) 0.759(4) -0.0370(8) 0.048(6) 1.000 . Uani d ?
H(1) 0.3632 -0.0000 -0.1986 0.131 1.000 . Uiso c ?
H(2) 0.3790 -0.2197 -0.2263 0.131 1.000 . Uiso c ?
H(3) 0.3102 -0.1251 -0.2613 0.131 1.000 . Uiso c ?
H(4) 0.4853 -0.2409 0.1079 0.087 1.000 . Uiso c ?
H(5) 0.5418 -0.2716 0.0936 0.087 1.000 . Uiso c ?
H(6) 0.5041 -0.0434 0.0749 0.087 1.000 . Uiso c ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
