#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/41/7204115.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_7204115
loop_
_publ_author_name
'Mizuno, Masagi'
'Kokubo, Hisashi'
'Honda, Kazumasa'
_publ_section_title
;
 Preparation, structure and conduction properties of SeCN-containing
 mixed anion TTF conductors
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2192
_journal_paper_doi               10.1039/b101864g
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         '(C6 H4 S4)1 0.69+, (C N Se)0.26 -, Cl0.43 -'
_chemical_formula_sum            'C6.26 H4 Cl0.43 N0.26 S4 Se0.26'
_chemical_formula_weight         246.88
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             'Thu Feb  9 19:09:32 2001'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             '20-Apr-2001 Updated by K. Honda'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   11.2031(6)
_cell_length_b                   11.2031(6)
_cell_length_c                   3.6001(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    300
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      17.48
_cell_volume                     451.85(5)
_computing_cell_refinement
'CAD4 diffractometer control (Enraf-Nonius, 1989)'
_computing_data_collection
'CAD4 diffractometer control (Enraf-Nonius, 1989)'
_computing_data_reduction        'TEXSAN PROCESS'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    SHELXS86(Sheldrick,1985)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.01135
_diffrn_orient_matrix_UB_12      -0.05690
_diffrn_orient_matrix_UB_13      -0.21136
_diffrn_orient_matrix_UB_21      0.00915
_diffrn_orient_matrix_UB_22      0.06888
_diffrn_orient_matrix_UB_23      -0.17473
_diffrn_orient_matrix_UB_31      0.08814
_diffrn_orient_matrix_UB_32      0.00016
_diffrn_orient_matrix_UB_33      0.04542
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            857
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        78.5
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -0.06
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.1542
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ψ scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      1.800
_exptl_crystal_density_method    'flotation in ZnCl~2~ aqueous solution'
_exptl_crystal_description       block
_exptl_crystal_F_000             247.06
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.77310
_refine_diff_density_min         -0.26300
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     22
_refine_ls_number_reflns         258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.00009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00010|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                258
_reflns_number_total             400
_reflns_threshold_expression     >1.0sigma(I)
_cod_data_source_file            b101864g.txt
_cod_data_source_block           MIZUNO7#1_971020_50-26-0.8
_cod_original_cell_volume        451.85(4)
_cod_original_sg_symbol_Hall     ' -P 4n 2n'
_cod_original_sg_symbol_H-M      'P 42/m n m '
_cod_database_code               7204115
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   +z'
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
'   +y,   +x,   +z'
'   -y,   -x,   +z'
1/2+y,1/2-x,1/2+z
1/2-y,1/2+x,1/2+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
'   -y,   -x,   -z'
'   +y,   +x,   -z'
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-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
S1 0.066(2) 0.049(2) 0.061(2) -0.002(2) 0.0000 0.0000
C1 0.045(5) 0.0447 0.038(9) -0.010(6) 0.0000 0.0000
C2 0.076(9) 0.061(8) 0.07(1) 0.018(7) 0.0000 0.0000
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
Cl1 0.0000 0.5000 0.0000 0.045(3) Uiso d . 0.114 P
Cl2 0.0000 0.5000 0.2500 0.045(3) Uiso d . 0.101 P
S1 0.0100(3) 0.8061(3) 0.0000 0.0584(9) Uani d . 1.0 S
C1 0.0412(9) 0.9588 0.0000 0.042(2) Uani d . 1.0 S
C2 0.158(1) 0.760(1) 0.0000 0.069(5) Uani d . 1.0 S
C11 0.0000 0.5000 0.0000 0.0451 Uiso d . 0.069 P
C12 0.0000 0.5000 0.2500 0.0446 Uiso d . 0.061 P
H1 0.16(1) 0.665(10) 0.0000 0.07(3) Uiso d . 1.0 S
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
Cl 0 0.86 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 8 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 12 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 8 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 0
1 3 0
0 0 -2
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 S1 C2 95.9(6) 1_555 1_555 1_555 yes
S1 C1 S1 113.0(8) 1_555 1_555 6_665 yes
S1 C1 C1 123.5(4) 1_555 1_555 2_575 yes
S1 C2 C2 117.5(5) 1_555 1_555 6_665 yes
S1 C2 H1 108(6) 1_555 1_555 1_555 no
C2 C2 H1 134(6) 6_665 1_555 1_555 no
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
S1 C1 1.746(4) 1_555 1_555 yes
S1 C2 1.73(1) 1_555 1_555 yes
C1 C1 1.31(1) 1_555 2_575 yes
C2 C2 1.31(3) 1_555 6_665 yes
C2 H1 1.1(1) 1_555 1_555 yes
