#------------------------------------------------------------------------------
#$Date: 2016-02-13 19:28:24 +0000 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000015.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_4000015
loop_
_publ_author_name
'Mori, Hatsumi'
'Sakurai, Naoki'
'Tanaka, Shoji'
'Moriyama, Hiroshi'
'Mori, Takehiko'
'Kobayashi, Hayao'
'Kobayashi, Akiko'
_publ_section_title
;
 Control of Electronic State by Dihedral Angle in \q-type
 Bis(ethylenedithio)tetraselenafulvalene Salts
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2984
_journal_page_last               2987
_journal_paper_doi               10.1021/cm000321+
_journal_volume                  12
_journal_year                    2000
_chemical_formula_moiety         'C24 H16 Co Cs N4 S12 Se8 '
_chemical_formula_sum            'C24 H16 Co Cs N4 S12 Se8'
_chemical_formula_weight         1568.66
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.812(4)
_cell_length_b                   44.104(4)
_cell_length_c                   4.907(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      8.0
_cell_volume                     2123(1)
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       w-2q
_diffrn_orient_matrix_UB_11      -0.02706
_diffrn_orient_matrix_UB_12      -0.00809
_diffrn_orient_matrix_UB_13      0.18249
_diffrn_orient_matrix_UB_21      0.09606
_diffrn_orient_matrix_UB_22      -0.00661
_diffrn_orient_matrix_UB_23      0.03325
_diffrn_orient_matrix_UB_31      0.02069
_diffrn_orient_matrix_UB_32      0.02012
_diffrn_orient_matrix_UB_33      0.08434
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.197
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1825
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        -0.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.724
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.013
_reflns_number_observed          685
_reflns_number_total             1825
_reflns_observed_criterion       >2.0sigma(I)
_cod_original_formula_sum        'C24 H16 Co Cs N4 S12 Se8 '
_cod_database_code               4000015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2-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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Cs 0.5000 0.0000 0.0000 0.052(2) Uani d . 0.25 S
Se3 0.6271(5) 0.6928(1) 0.304(1) 0.042(1) Uani d . 1.00 .
Se5 0.6278(5) 0.7698(1) 0.305(1) 0.036(1) Uani d . 1.00 .
Co 0.0000 0.0000 0.0000 0.044(5) Uani d . 0.25 S
S1 0.644(1) 0.6248(2) 0.283(3) 0.044(4) Uani d . 1.00 .
S7 0.644(1) 0.8397(2) 0.276(3) 0.027(3) Uani d . 1.00 .
S50 0.324(1) 0.0534(3) 0.527(5) 0.058(5) Uani d . 1.00 .
N52 0.117(4) 0.0273(8) 0.25(1) 0.07(2) Uani d . 1.00 .
C1 0.539(5) 0.5945(9) 0.39(1) 0.06(2) Uani d . 1.00 .
C3 0.554(4) 0.6548(8) 0.415(9) 0.02(1) Uani d . 1.00 .
C5 0.5000 0.719(1) 0.5000 0.05(2) Uani d . 0.50 S
C6 0.5000 0.747(1) 0.5000 0.07(3) Uani d . 0.50 S
C7 0.556(4) 0.8075(8) 0.41(1) 0.06(2) Uani d . 1.00 .
C9 0.523(5) 0.8717(7) 0.337(9) 0.03(1) Uani d . 1.00 .
C51 0.201(4) 0.0376(9) 0.34(1) 0.04(2) Uani d . 1.00 .
H1 0.4690 0.5907 0.2192 0.0713 Uiso calc . 1.00 .
H2 0.6058 0.5752 0.4055 0.0713 Uiso calc . 1.00 .
H5 0.5729 0.8929 0.2882 0.0341 Uiso calc . 1.00 .
H6 0.4345 0.8689 0.2091 0.0341 Uiso calc . 1.00 .
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 1 1
2 -1 1
-1 14 1