#------------------------------------------------------------------------------
#$Date: 2016-03-20 21:12:18 +0000 (Sun, 20 Mar 2016) $
#$Revision: 178374 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000017.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_4000017
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_coden_ASTM              CMATEX
_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_sum            'C22 H16 Ag N2 S8 Se8'
_chemical_formula_weight         1304.41
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             'Wed Mar  3 10:48:18 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 117.44(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.802(6)
_cell_length_b                   34.644(6)
_cell_length_c                   4.981(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      11.9
_cell_volume                     1654(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       w-2q
_diffrn_orient_matrix_UB_11      -0.04236
_diffrn_orient_matrix_UB_12      0.01674
_diffrn_orient_matrix_UB_13      0.09943
_diffrn_orient_matrix_UB_21      -0.05378
_diffrn_orient_matrix_UB_22      0.01422
_diffrn_orient_matrix_UB_23      -0.19449
_diffrn_orient_matrix_UB_31      -0.07871
_diffrn_orient_matrix_UB_32      -0.01873
_diffrn_orient_matrix_UB_33      -0.05877
_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  0.075
_diffrn_reflns_av_sigmaI/netI    0.171
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2564
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        -0.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.937
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218.00
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.103
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         923
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0577
_refine_ls_shift/esd_max         0.0933
_refine_ls_shift/esd_mean        0.0043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_wR_factor_obs         0.0432
_reflns_number_observed          923
_reflns_number_total             2452
_reflns_observed_criterion       >3.0sigma(I)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H16 Ag N2 S8 Se8 '
_cod_database_code               4000017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
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
Ag 0.063(2) 0.035(2) 0.085(2) 0.0000 0.030(2) 0.0000
Se3 0.039(1) 0.021(1) 0.040(1) 0.002(1) 0.016(1) 0.001(1)
Se3' 0.043(1) 0.021(1) 0.047(1) 0.001(1) 0.024(1) 0.002(1)
Se4 0.040(1) 0.021(1) 0.039(1) -0.004(2) 0.017(1) -0.002(2)
Se4' 0.044(1) 0.021(1) 0.048(1) 0.000(2) 0.024(1) 0.003(2)
S11 0.047(4) 0.023(3) 0.065(5) -0.004(3) 0.014(4) -0.007(3)
S11' 0.033(4) 0.019(3) 0.076(5) 0.002(3) 0.026(4) -0.004(3)
S12 0.040(4) 0.021(3) 0.044(4) -0.008(3) 0.010(3) -0.004(3)
S12' 0.044(4) 0.031(3) 0.057(4) 0.006(3) 0.027(4) 0.003(3)
N 0.08(2) 0.06(1) 0.06(1) 0.00(1) 0.00(1) 0.00(1)
C 0.15(3) 0.05(2) 0.12(2) 0.01(3) 0.07(2) 0.01(2)
C1 0.02(2) 0.04(2) 0.05(2) 0.0000 0.03(2) 0.0000
C1' 0.07(3) 0.01(2) 0.04(2) 0.0000 0.04(2) 0.0000
C2 0.05(2) 0.04(2) 0.03(2) 0.0000 0.03(2) 0.0000
C2' 0.05(3) 0.03(2) 0.04(2) 0.0000 0.03(2) 0.0000
C5 0.04(2) 0.02(1) 0.06(2) 0.00(1) 0.03(1) 0.00(1)
C5' 0.02(1) 0.01(1) 0.04(1) 0.003(9) 0.02(1) 0.00(1)
C6 0.04(2) 0.01(1) 0.06(2) -0.01(1) 0.03(1) -0.01(1)
C6' 0.02(1) 0.01(1) 0.03(1) -0.007(10) 0.01(1) -0.01(1)
C13 0.07(2) 0.05(2) 0.05(2) 0.00(2) 0.02(2) 0.00(1)
C13' 0.11(2) 0.02(1) 0.11(3) -0.01(1) 0.09(2) 0.00(1)
C14 0.05(2) 0.02(1) 0.02(1) 0.00(1) 0.00(1) 0.00(1)
C14' 0.06(2) 0.02(1) 0.05(2) 0.02(1) 0.04(1) 0.00(1)
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
Ag 0.0000 0.7500 0.0000 0.062(1) Uani d . 0.50 S
Se3 0.6285 0.5718(2) 0.83105(7) 0.0343(6) Uani d . 1.00 S
Se3' 1.1286 0.4272 1.4271(3) 0.0360(7) Uani d . 1.00 S
Se4 0.6297 0.4739 0.8269 0.0339(6) Uani d . 1.0000(2) S
Se4' 1.1296(2) 0.5249 1.4312 0.0365(6) Uani d . 1.0000(5) S
S11 0.6427(5) 0.6603(2) 0.8617 0.050(2) Uani d . 1.0000(1) S
S11' 1.1432(2) 0.341(2) 1.4322(4) 0.043(2) Uani d . 1.000(5) .
S12 0.646(5) 0.3880(2) 0.859(2) 0.038(2) Uani d . 1.00000(5) .
S12' 1.14530(5) 0.614(4) 1.4265(2) 0.043(2) Uani d . 1.0000(8) .
N 0.2331(9) 0.75206(5) 0.758(5) 0.074(8) Uani d . 1.000(1) .
C 0.144(4) 0.754(4) 0.4456(2) 0.10(1) Uani d . 1.0000(9) .
C1 0.5000(10) 0.539(6) 0.500(6) 0.03(1) Uani d . 0.500(3) .
C1' 1.0000 0.4591(9) 1.5000 0.04(1) Uani d . 0.50 S
C2 0.5000 0.5023 0.5000(8) 0.04(1) Uani d . 0.50 S
C2' 1.0000 0.4965 1.5000 0.04(1) Uani d . 0.50 S
C5 0.5487 0.6220 0.6314 0.038(8) Uani d . 1.00 S
C5' 1.0562 0.3791 1.4765 0.025(6) Uani d . 1.000(9) S
C6 0.561(6) 0.426(1) 0.6513 0.033(7) Uani d . 1.0000(6) S
C6' 1.0523(5) 0.574(5) 1.481(1) 0.025(6) Uani d . 1.00(1) .
C13 0.55(2) 0.7026(6) 0.667(6) 0.060(10) Uani d . 1.0000(2) .
C13' 1.0193(2) 0.30(1) 1.3878(6) 0.06(1) Uani d . 1.000(3) .
C14 0.522(5) 0.3469(3) 0.66(2) 0.036(7) Uani d . 1.000(5) .
C14' 1.036(6) 0.654(5) 1.4016(2) 0.041(8) Uani d . 1.0000(7) .
H1 0.5031 0.7140 0.7911 0.0507 Uiso calc . 1.00 .
H2 0.6352 0.7225 0.6841 0.0507 Uiso calc . 1.00 .
H5 0.5742 0.3199 0.7557 0.0507 Uiso calc . 1.00 .
H6 0.4314 0.3496 0.6975 0.0507 Uiso calc . 1.00 .
H11 1.1006 0.6794 1.4579 0.0507 Uiso calc . 1.00 .
H12 0.9562 0.6556 1.1696 0.0507 Uiso calc . 1.00 .
H15 0.9272 0.3039 1.1730 0.0507 Uiso calc . 1.00 .
H16 1.0690 0.2734 1.3919 0.0507 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 44 0.003 0.002
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
H 0 32 0.000 0.000
'International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2)'
N 0 4 0.006 0.003
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
S 0 16 0.125 0.123
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
Se 0 16 -0.093 2.226
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
Ag 0 2 -0.897 1.101
'International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 1 1
-3 -1 1
-4 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' SE3' C5' 95.9(8) 1_555 1_555 1_555 yes
C2 SE4 C6 94(1) 1_555 1_555 1_555 yes
C2' SE4' C6' 91(2) 1_555 1_555 1_555 yes
C5 S11 C13 105(2) 1_555 1_555 1_555 yes
C5' S11' C13' 100(8) 1_555 1_555 1_555 yes
C6 S12 C14 102(2) 1_555 1_555 1_555 yes
C6' S12' C14' 102(5) 1_555 1_555 1_555 yes
SE3 C1 SE3 109(10) 1_555 1_555 2_656 yes
SE3 C1 C2 125(5) 1_555 1_555 1_555 yes
SE3 C1 C2 125(5) 2_656 1_555 1_555 yes
SE3' C1' SE3' 110(1) 1_555 1_555 2_758 yes
SE3' C1' C2' 124.8(8) 1_555 1_555 1_555 yes
SE3' C1' C2' 124.8(8) 2_758 1_555 1_555 yes
SE4 C2 SE4 116.415(10) 1_555 1_555 2_656 yes
SE4 C2 C1 121.8(9) 1_555 1_555 1_555 yes
SE4 C2 C1 121.8(9) 2_656 1_555 1_555 yes
SE4' C2' SE4' 116.36(8) 1_555 1_555 2_758 yes
SE4' C2' C1' 121.82(4) 1_555 1_555 1_555 yes
SE4' C2' C1' 121.82(4) 2_758 1_555 1_555 yes
S11 C5 C5 130.2(2) 1_555 1_555 2_656 yes
SE3' C5' S11' 112(1) 1_555 1_555 1_555 yes
SE3' C5' C5' 118.85(2) 1_555 1_555 2_758 yes
S11' C5' C5' 128(1) 1_555 1_555 2_758 yes
SE4 C6 S12 115(1) 1_555 1_555 1_555 yes
SE4 C6 C6 116(1) 1_555 1_555 2_656 yes
S12 C6 C6 127(1) 1_555 1_555 2_656 yes
SE4' C6' S12' 110(3) 1_555 1_555 1_555 yes
SE4' C6' C6' 119(2) 1_555 1_555 2_758 yes
S12' C6' C6' 129(4) 1_555 1_555 2_758 yes
S11 C13 C13 122(1) 1_555 1_555 2_656 yes
S11' C13' C13' 112(3) 1_555 1_555 2_758 yes
S12 C14 C14 111(5) 1_555 1_555 2_656 yes
S12' C14' C14' 118(3) 1_555 1_555 2_758 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SE3 C1 2.0(1) 1_555 1_555 yes
SE3' C1' 1.94(2) 1_555 1_555 yes
SE3' C5' 1.9050(4) 1_555 1_555 yes
SE4 C2 1.864(2) 1_555 1_555 yes
SE4 C6 1.87(4) 1_555 1_555 yes
SE4' C2' 1.867(2) 1_555 1_555 yes
SE4' C6' 2.0(2) 1_555 1_555 yes
S11 C5 1.744(6) 1_555 1_555 yes
S11 C13 1.77(5) 1_555 1_555 yes
S11' C5' 1.70(5) 1_555 1_555 yes
S11' C13' 1.9(3) 1_555 1_555 yes
S12 C6 1.66(4) 1_555 1_555 yes
S12 C14 1.89(4) 1_555 1_555 yes
S12' C6' 1.8(2) 1_555 1_555 yes
S12' C14' 1.8(2) 1_555 1_555 yes
N C 1.40(2) 1_555 1_555 yes
C1 C2 1.3(2) 1_555 1_555 yes
C1' C2' 1.29(3) 1_555 1_555 yes
C5 C5 1.2451(2) 1_555 2_656 yes
C5' C5' 1.3374(6) 1_555 2_758 yes
C6 C6 1.48(6) 1_555 2_656 yes
C6' C6' 1.23(1) 1_555 2_758 yes
C13 C13 1.5(1) 1_555 2_656 yes
C13' C13' 1.361(6) 1_555 2_758 yes
C14 C14 1.4(2) 1_555 2_656 yes
C14' C14' 1.5(1) 1_555 2_758 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
AG N 3.26(2) 1_555 1_554 ?
AG N 3.26(2) 1_555 2_556 ?
SE3 S12' 3.55(6) 1_555 2_757 ?
SE3 C6' 3.569(6) 1_555 2_758 ?
SE3' S12 3.53(1) 1_555 2_758 ?
SE3' C6 3.55(7) 1_555 2_757 ?
S11 S12' 3.60(6) 1_555 2_758 ?
S11 S12' 3.60(6) 1_555 2_757 ?
S11' S12 3.60(3) 1_555 2_758 ?
S12 C5' 3.40(3) 1_555 2_758 ?
S12' C5 3.46(1) 1_555 2_757 ?
N C13 3.21(6) 1_555 2_657 ?
N C13' 3.5(2) 1_555 4_657 ?
C C 3.39(8) 1_555 2_556 ?
C13 C13' 3.5(4) 1_555 4_657 ?