#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203603.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_7203603
loop_
_publ_author_name
'Imakubo, Tatsuro'
'Kibune, Megumi'
'Yoshino, Hiroko'
'Shirahata, Takashi'
'Yoza, Kenji'
_publ_section_title
;
 Hexagonal supramolecular organic conductors based on
 diiodo(pyrazino)tetraselenafulvalene: high yield recovery of the
 neutral ?-donor by a simple chemical reaction
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4110
_journal_paper_doi               10.1039/b611010j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C25.2 H8.4 Cl2.4 F8 I6 N6 Sb1.33 Se12'
_chemical_formula_weight         2503.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.4542(17)
_cell_length_b                   20.4542(17)
_cell_length_c                   7.2485(13)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.30
_cell_volume                     2626.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14629
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    12.805
_exptl_absorpt_correction_T_max  0.7000
_exptl_absorpt_correction_T_min  0.2497
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2235
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1194
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                889
_reflns_number_total             1194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611010j.txt
_cod_data_source_block           (DIPSe)3(SbF6)1.33(CH2Cl2)1.2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P6(3)/mcm
_cod_original_formula_sum        'C25.2 H8.40 Cl2.40 F8 I6 N6 Sb1.33 Se12'
_cod_database_code               7203603
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.0000 0.0000 0.1097(9) 0.0600(13) Uani 0.33 6 d SPD . .
F1 F -0.0716(6) 0.0000 0.2500 0.094(7) Uani 0.67 4 d SPDU . .
F2 F 0.0723(14) 0.0000 -0.028(6) 0.113(12) Uani 0.33 2 d SPDU . .
Sb2 Sb 0.6667 0.3333 0.124(3) 0.184(7) Uani 0.17 3 d SPDU . 1
F3 F 0.5841(12) 0.270(2) 0.2500 0.129(14) Uani 0.33 2 d SPDU . 1
F4 F 0.6232(5) 0.3768(5) 0.0000 0.217(17) Uani 0.33 2 d SPDU A 1
C1 C 0.6437(6) 0.6066(6) 0.7500 0.030(2) Uani 1 2 d S . .
C2 C 0.4922(8) 0.4922(8) 0.7500 0.033(3) Uani 1 4 d S . .
C3 C 0.4290(7) 0.4290(7) 0.7500 0.030(3) Uani 1 4 d S . .
C4 C 0.3185(5) 0.2791(5) 0.7500 0.028(2) Uani 1 2 d S . .
C5 C 0.2068(6) 0.1687(6) 0.7500 0.054(4) Uani 1 2 d S . .
H5A H 0.1791 0.1151 0.7500 0.065 Uiso 1 2 calc SR . .
C1T C 0.6667 0.3333 0.0000 0.193(14) Uani 0.60 6 d SPDU . 2
Cl1T Cl 0.7170(4) 0.4340(9) 0.0000 0.195(10) Uani 0.40 2 d SPDU B 2
I1 I 0.76001(4) 0.65161(4) 0.7500 0.0333(3) Uani 1 2 d S . .
N1 N 0.2830(5) 0.2043(5) 0.7500 0.041(2) Uani 1 2 d S . .
Se1 Se 0.58854(6) 0.49898(6) 0.7500 0.0339(3) Uani 1 2 d S . .
Se2 Se 0.42507(6) 0.33409(6) 0.7500 0.0324(3) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
Sb1 Sb1 F2 68.1(11) 13 15 ?
Sb1 Sb1 F2 68.1(11) 13 14 ?
F2 Sb1 F2 107.0(12) 15 14 ?
Sb1 Sb1 F2 68.1(11) 13 13 ?
F2 Sb1 F2 107.0(12) 15 13 ?
F2 Sb1 F2 107.0(12) 14 13 ?
Sb1 Sb1 F2 56.0(16) 13 3 ?
F2 Sb1 F2 124.1(8) 15 3 ?
F2 Sb1 F2 53.6(4) 14 3 ?
F2 Sb1 F2 53.6(4) 13 3 ?
Sb1 Sb1 F2 56.0(16) 13 2 ?
F2 Sb1 F2 53.6(4) 15 2 ?
F2 Sb1 F2 124.1(8) 14 2 ?
F2 Sb1 F2 53.6(4) 13 2 ?
F2 Sb1 F2 92(2) 3 2 ?
Sb1 Sb1 F2 56.0(16) 13 . ?
F2 Sb1 F2 53.6(4) 15 . ?
F2 Sb1 F2 53.6(4) 14 . ?
F2 Sb1 F2 124.1(8) 13 . ?
F2 Sb1 F2 92(2) 3 . ?
F2 Sb1 F2 92(2) 2 . ?
Sb1 Sb1 F1 124.8(3) 13 3 ?
F2 Sb1 F1 56.6(11) 15 3 ?
F2 Sb1 F1 126.4(5) 14 3 ?
F2 Sb1 F1 126.4(5) 13 3 ?
F2 Sb1 F1 179.2(17) 3 3 ?
F2 Sb1 F1 88.8(11) 2 3 ?
F2 Sb1 F1 88.8(11) . 3 ?
Sb1 Sb1 F1 124.8(3) 13 . ?
F2 Sb1 F1 126.4(5) 15 . ?
F2 Sb1 F1 126.4(5) 14 . ?
F2 Sb1 F1 56.6(11) 13 . ?
F2 Sb1 F1 88.8(11) 3 . ?
F2 Sb1 F1 88.8(11) 2 . ?
F2 Sb1 F1 179.2(16) . . ?
F1 Sb1 F1 90.7(5) 3 . ?
Sb1 Sb1 F1 124.8(3) 13 2 ?
F2 Sb1 F1 126.4(5) 15 2 ?
F2 Sb1 F1 56.6(11) 14 2 ?
F2 Sb1 F1 126.4(5) 13 2 ?
F2 Sb1 F1 88.8(11) 3 2 ?
F2 Sb1 F1 179.2(16) 2 2 ?
F2 Sb1 F1 88.8(11) . 2 ?
F1 Sb1 F1 90.7(5) 3 2 ?
F1 Sb1 F1 90.7(5) . 2 ?
Sb1 Sb1 Sb1 180.0 13 16_556 ?
F2 Sb1 Sb1 111.9(11) 15 16_556 ?
F2 Sb1 Sb1 111.9(11) 14 16_556 ?
F2 Sb1 Sb1 111.9(11) 13 16_556 ?
F2 Sb1 Sb1 124.0(16) 3 16_556 ?
F2 Sb1 Sb1 124.0(16) 2 16_556 ?
F2 Sb1 Sb1 124.0(16) . 16_556 ?
F1 Sb1 Sb1 55.2(3) 3 16_556 ?
F1 Sb1 Sb1 55.2(3) . 16_556 ?
F1 Sb1 Sb1 55.2(3) 2 16_556 ?
F2 F1 F2 179(2) 13 4 ?
F2 F1 Sb1 125.3(11) 13 16_556 ?
F2 F1 Sb1 55.7(9) 4 16_556 ?
F2 F1 Sb1 55.7(9) 13 . ?
F2 F1 Sb1 125.3(11) 4 . ?
Sb1 F1 Sb1 69.6(6) 16_556 . ?
F2 F2 F2 113(3) 14 15 ?
F2 F2 Sb1 69.5(12) 14 13 ?
F2 F2 Sb1 69.5(12) 15 13 ?
F2 F2 F1 105(4) 14 13 ?
F2 F2 F1 105(4) 15 13 ?
Sb1 F2 F1 68(2) 13 13 ?
F2 F2 Sb1 56.8(15) 14 . ?
F2 F2 Sb1 56.8(15) 15 . ?
Sb1 F2 Sb1 55.9(8) 13 . ?
F1 F2 Sb1 123(3) 13 . ?
F3 Sb2 F3 96.0(10) 2_655 . ?
F3 Sb2 F3 96.0(10) 2_655 3_665 ?
F3 Sb2 F3 96.0(10) . 3_665 ?
F3 Sb2 F4 95.2(14) 2_655 2_655 ?
F3 Sb2 F4 73.5(11) . 2_655 ?
F3 Sb2 F4 165.4(17) 3_665 2_655 ?
F3 Sb2 F4 73.5(11) 2_655 3_665 ?
F3 Sb2 F4 165.4(17) . 3_665 ?
F3 Sb2 F4 95.2(14) 3_665 3_665 ?
F4 Sb2 F4 96.9(10) 2_655 3_665 ?
F3 Sb2 F4 165.4(17) 2_655 . ?
F3 Sb2 F4 95.2(14) . . ?
F3 Sb2 F4 73.5(11) 3_665 . ?
F4 Sb2 F4 96.9(10) 2_655 . ?
F4 Sb2 F4 96.9(10) 3_665 . ?
F3 Sb2 Sb2 120.9(7) 2_655 10_665 ?
F3 Sb2 Sb2 120.9(7) . 10_665 ?
F3 Sb2 Sb2 120.9(7) 3_665 10_665 ?
F4 Sb2 Sb2 59.8(7) 2_655 10_665 ?
F4 Sb2 Sb2 59.8(7) 3_665 10_665 ?
F4 Sb2 Sb2 59.8(7) . 10_665 ?
F3 Sb2 Sb2 59.1(7) 2_655 16_556 ?
F3 Sb2 Sb2 59.1(7) . 16_556 ?
F3 Sb2 Sb2 59.1(7) 3_665 16_556 ?
F4 Sb2 Sb2 120.2(7) 2_655 16_556 ?
F4 Sb2 Sb2 120.2(7) 3_665 16_556 ?
F4 Sb2 Sb2 120.2(7) . 16_556 ?
Sb2 Sb2 Sb2 180.000(5) 10_665 16_556 ?
Sb2 F3 Sb2 61.8(15) 16_556 . ?
Sb2 F4 Sb2 60.4(15) 10_665 . ?
C1 C1 Se1 119.2(3) 7_556 . ?
C1 C1 I1 127.4(3) 7_556 . ?
Se1 C1 I1 113.4(5) . . ?
C3 C2 Se1 123.6(4) . . ?
C3 C2 Se1 123.6(4) . 7_556 ?
Se1 C2 Se1 112.8(8) . 7_556 ?
C2 C3 Se2 122.1(4) . . ?
C2 C3 Se2 122.1(4) . 7_556 ?
Se2 C3 Se2 115.8(8) . 7_556 ?
N1 C4 C4 121.8(6) . 7_556 ?
N1 C4 Se2 119.3(8) . . ?
C4 C4 Se2 119.0(3) 7_556 . ?
C5 C5 N1 122.2(6) 7_556 . ?
C5 C5 H5A 118.9 7_556 . ?
N1 C5 H5A 118.9 . . ?
Cl1T C1T Cl1T 120.000(1) 3_665 2_655 ?
Cl1T C1T Cl1T 120.000(2) 3_665 . ?
Cl1T C1T Cl1T 120.000(1) 2_655 . ?
C4 N1 C5 116.0(10) . . ?
C2 Se1 C1 94.4(5) . . ?
C4 Se2 C3 93.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Sb1 1.590(13) 13 ?
Sb1 F2 1.59(4) 15 ?
Sb1 F2 1.59(4) 14 ?
Sb1 F2 1.59(4) 13 ?
Sb1 F2 1.783(10) 3 ?
Sb1 F2 1.783(10) 2 ?
Sb1 F2 1.783(10) . ?
Sb1 F1 1.783(10) 3 ?
Sb1 F1 1.783(10) . ?
Sb1 F1 1.783(10) 2 ?
Sb1 Sb1 2.034(13) 16_556 ?
F1 F2 1.61(4) 13 ?
F1 F2 1.61(4) 4 ?
F1 Sb1 1.783(10) 16_556 ?
F2 F2 1.532(13) 14 ?
F2 F2 1.532(13) 15 ?
F2 Sb1 1.59(4) 13 ?
F2 F1 1.61(4) 13 ?
Sb2 F3 1.783(10) 2_655 ?
Sb2 F3 1.783(10) . ?
Sb2 F3 1.783(10) 3_665 ?
Sb2 F4 1.783(10) 2_655 ?
Sb2 F4 1.783(10) 3_665 ?
Sb2 F4 1.783(10) . ?
Sb2 Sb2 1.79(4) 10_665 ?
Sb2 Sb2 1.83(4) 16_556 ?
F3 Sb2 1.783(10) 16_556 ?
F4 Sb2 1.783(10) 10_665 ?
C1 C1 1.32(2) 7_556 ?
C1 Se1 1.906(10) . ?
C1 I1 2.078(10) . ?
C2 C3 1.29(2) . ?
C2 Se1 1.905(9) . ?
C2 Se1 1.905(9) 7_556 ?
C3 Se2 1.902(8) . ?
C3 Se2 1.902(8) 7_556 ?
C4 N1 1.326(13) . ?
C4 C4 1.39(2) 7_556 ?
C4 Se2 1.889(10) . ?
C5 C5 1.35(2) 7_556 ?
C5 N1 1.352(15) . ?
C5 H5A 0.9500 . ?
C1T Cl1T 1.784(16) 3_665 ?
C1T Cl1T 1.784(16) 2_655 ?
C1T Cl1T 1.784(16) . ?
