#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203602.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_7203602
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 As1.33 Cl2.4 F8 I6 N6 Se12'
_chemical_formula_weight         2440.85
_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                   20.3703(17)
_cell_length_b                   20.3703(17)
_cell_length_c                   7.2558(12)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.31
_cell_volume                     2607.4(5)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13782
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    12.685
_exptl_absorpt_correction_T_max  0.3636
_exptl_absorpt_correction_T_min  0.1858
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.109
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2106
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1179
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0344
_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)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                913
_reflns_number_total             1179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611010j.txt
_cod_data_source_block           (DIPSe)3(AsF6)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 H8.4 As1.33 Cl2.40 F8 I6 N6 Se12'
_cod_database_code               7203602
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
As1 As 0.0000 0.0000 0.0887(11) 0.069(3) Uani 0.33 6 d SPD . .
F1 F -0.0632(6) 0.0000 0.2500 0.086(6) Uani 0.67 4 d SPDU . .
F2 F 0.0706(10) 0.0000 -0.046(4) 0.087(8) Uani 0.33 2 d SPDU . .
As2 As 0.6667 0.3333 0.133(3) 0.233(12) Uani 0.17 3 d SPDU . 1
F3 F 0.5828(11) 0.275(2) 0.2500 0.133(13) Uani 0.33 2 d SPDU . 1
F4 F 0.6256(6) 0.3744(6) 0.0000 0.263(18) Uani 0.33 2 d SPDU A 1
C1 C 0.6436(5) 0.6062(5) 0.7500 0.0298(19) Uani 1 2 d S . .
C2 C 0.4912(6) 0.4912(6) 0.7500 0.031(3) Uani 1 4 d S . .
C3 C 0.4263(7) 0.4263(7) 0.7500 0.028(3) Uani 1 4 d S . .
C4 C 0.3162(5) 0.2767(5) 0.7500 0.0280(19) Uani 1 2 d S . .
C5 C 0.2036(6) 0.1654(6) 0.7500 0.049(3) Uani 1 2 d S . .
H5A H 0.1758 0.1115 0.7500 0.059 Uiso 1 2 calc SR . .
C1T C 0.6667 0.3333 0.0000 0.242(15) Uani 0.60 6 d SPDU . 2
Cl1T Cl 0.7171(5) 0.4342(10) 0.0000 0.285(15) Uani 0.40 2 d SPDU B 2
I1 I 0.75984(3) 0.65152(3) 0.7500 0.0324(2) Uani 1 2 d S . .
N1 N 0.2804(4) 0.2015(4) 0.7500 0.038(2) Uani 1 2 d S . .
Se1 Se 0.58755(5) 0.49757(5) 0.7500 0.0337(3) Uani 1 2 d S . .
Se2 Se 0.42352(5) 0.33208(5) 0.7500 0.0319(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'
As As 0.0499 2.0058 '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'
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
As1 As1 F2 77.8(11) 13 15 ?
As1 As1 F2 77.8(11) 13 14 ?
F2 As1 F2 115.7(7) 15 14 ?
As1 As1 F2 77.8(11) 13 13 ?
F2 As1 F2 115.7(7) 15 13 ?
F2 As1 F2 115.7(7) 14 13 ?
As1 As1 F2 55.8(11) 13 3 ?
F2 As1 F2 133.7(8) 15 3 ?
F2 As1 F2 58.5(7) 14 3 ?
F2 As1 F2 58.5(7) 13 3 ?
As1 As1 F2 55.8(11) 13 . ?
F2 As1 F2 58.5(7) 15 . ?
F2 As1 F2 58.5(7) 14 . ?
F2 As1 F2 133.7(8) 13 . ?
F2 As1 F2 91.5(16) 3 . ?
As1 As1 F2 55.8(11) 13 2 ?
F2 As1 F2 58.5(7) 15 2 ?
F2 As1 F2 133.7(8) 14 2 ?
F2 As1 F2 58.5(7) 13 2 ?
F2 As1 F2 91.5(16) 3 2 ?
F2 As1 F2 91.5(16) . 2 ?
As1 As1 F1 132.3(4) 13 3 ?
F2 As1 F1 54.5(11) 15 3 ?
F2 As1 F1 120.2(7) 14 3 ?
F2 As1 F1 120.2(7) 13 3 ?
F2 As1 F1 171.9(13) 3 3 ?
F2 As1 F1 94.1(9) . 3 ?
F2 As1 F1 94.1(9) 2 3 ?
As1 As1 F1 132.3(4) 13 2 ?
F2 As1 F1 120.2(7) 15 2 ?
F2 As1 F1 54.5(11) 14 2 ?
F2 As1 F1 120.2(7) 13 2 ?
F2 As1 F1 94.1(9) 3 2 ?
F2 As1 F1 94.1(9) . 2 ?
F2 As1 F1 171.9(13) 2 2 ?
F1 As1 F1 79.7(6) 3 2 ?
As1 As1 F1 132.3(4) 13 . ?
F2 As1 F1 120.2(7) 15 . ?
F2 As1 F1 120.2(7) 14 . ?
F2 As1 F1 54.5(11) 13 . ?
F2 As1 F1 94.1(9) 3 . ?
F2 As1 F1 171.9(13) . . ?
F2 As1 F1 94.1(9) 2 . ?
F1 As1 F1 79.7(6) 3 . ?
F1 As1 F1 79.7(6) 2 . ?
As1 As1 As1 180.000(1) 13 16_556 ?
F2 As1 As1 102.2(11) 15 16_556 ?
F2 As1 As1 102.2(11) 14 16_556 ?
F2 As1 As1 102.2(11) 13 16_556 ?
F2 As1 As1 124.2(11) 3 16_556 ?
F2 As1 As1 124.2(11) . 16_556 ?
F2 As1 As1 124.2(11) 2 16_556 ?
F1 As1 As1 47.7(4) 3 16_556 ?
F1 As1 As1 47.7(4) 2 16_556 ?
F1 As1 As1 47.7(4) . 16_556 ?
F2 F1 F2 168.2(15) 4 13 ?
F2 F1 As1 53.6(6) 4 16_556 ?
F2 F1 As1 138.2(11) 13 16_556 ?
F2 F1 As1 138.2(11) 4 . ?
F2 F1 As1 53.6(6) 13 . ?
As1 F1 As1 84.6(8) 16_556 . ?
As1 F2 F1 72.0(16) 13 13 ?
As1 F2 F2 69.2(5) 13 15 ?
F1 F2 F2 112(2) 13 15 ?
As1 F2 F2 69.2(5) 13 14 ?
F1 F2 F2 112(2) 13 14 ?
F2 F2 F2 104(3) 15 14 ?
As1 F2 As1 46.3(8) 13 . ?
F1 F2 As1 118.3(19) 13 . ?
F2 F2 As1 52.3(10) 15 . ?
F2 F2 As1 52.3(10) 14 . ?
As2 As2 F3 60.7(9) 16_556 2_655 ?
As2 As2 F3 60.7(9) 16_556 . ?
F3 As2 F3 98.0(12) 2_655 . ?
As2 As2 F3 60.7(9) 16_556 3_665 ?
F3 As2 F3 98.0(12) 2_655 3_665 ?
F3 As2 F3 98.0(12) . 3_665 ?
As2 As2 F4 123.6(10) 16_556 2_655 ?
F3 As2 F4 93.2(13) 2_655 2_655 ?
F3 As2 F4 77.2(10) . 2_655 ?
F3 As2 F4 168.4(16) 3_665 2_655 ?
As2 As2 F4 123.6(10) 16_556 3_665 ?
F3 As2 F4 77.2(10) 2_655 3_665 ?
F3 As2 F4 168.4(16) . 3_665 ?
F3 As2 F4 93.2(13) 3_665 3_665 ?
F4 As2 F4 92.4(14) 2_655 3_665 ?
As2 As2 F4 123.6(10) 16_556 . ?
F3 As2 F4 168.4(16) 2_655 . ?
F3 As2 F4 93.2(13) . . ?
F3 As2 F4 77.2(10) 3_665 . ?
F4 As2 F4 92.4(14) 2_655 . ?
F4 As2 F4 92.4(14) 3_665 . ?
As2 As2 As2 180.000(9) 16_556 10_665 ?
F3 As2 As2 119.3(9) 2_655 10_665 ?
F3 As2 As2 119.3(9) . 10_665 ?
F3 As2 As2 119.3(9) 3_665 10_665 ?
F4 As2 As2 56.4(10) 2_655 10_665 ?
F4 As2 As2 56.4(10) 3_665 10_665 ?
F4 As2 As2 56.4(10) . 10_665 ?
As2 F3 As2 58.7(19) 16_556 . ?
As2 F4 As2 67(2) . 10_665 ?
C1 C1 Se1 118.9(3) 7_556 . ?
C1 C1 I1 127.2(3) 7_556 . ?
Se1 C1 I1 113.8(5) . . ?
C3 C2 Se1 123.4(3) . . ?
C3 C2 Se1 123.4(3) . 7_556 ?
Se1 C2 Se1 113.3(7) . 7_556 ?
C2 C3 Se2 121.5(3) . 7_556 ?
C2 C3 Se2 121.5(3) . . ?
Se2 C3 Se2 117.0(7) 7_556 . ?
N1 C4 C4 121.6(5) . 7_556 ?
N1 C4 Se2 119.5(7) . . ?
C4 C4 Se2 118.9(2) 7_556 . ?
C5 C5 N1 122.0(6) 7_556 . ?
C5 C5 H5A 119.0 7_556 . ?
N1 C5 H5A 119.0 . . ?
Cl1T C1T Cl1T 120.000(2) 3_665 . ?
Cl1T C1T Cl1T 120.000(1) 3_665 2_655 ?
Cl1T C1T Cl1T 120.000(2) . 2_655 ?
C4 N1 C5 116.4(9) . . ?
C2 Se1 C1 94.4(4) . . ?
C3 Se2 C4 92.6(4) . . ?
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
As1 As1 1.287(17) 13 ?
As1 F2 1.47(2) 15 ?
As1 F2 1.47(2) 14 ?
As1 F2 1.47(2) 13 ?
As1 F2 1.739(9) 3 ?
As1 F2 1.739(9) . ?
As1 F2 1.739(9) 2 ?
As1 F1 1.739(9) 3 ?
As1 F1 1.739(9) 2 ?
As1 F1 1.739(9) . ?
As1 As1 2.341(17) 16_556 ?
F1 F2 1.49(3) 4 ?
F1 F2 1.49(3) 13 ?
F1 As1 1.739(9) 16_556 ?
F2 As1 1.47(2) 13 ?
F2 F1 1.49(3) 13 ?
F2 F2 1.586(15) 15 ?
F2 F2 1.586(15) 14 ?
As2 As2 1.70(5) 16_556 ?
As2 F3 1.739(9) 2_655 ?
As2 F3 1.739(9) . ?
As2 F3 1.739(9) 3_665 ?
As2 F4 1.739(9) 2_655 ?
As2 F4 1.739(9) 3_665 ?
As2 F4 1.739(9) . ?
As2 As2 1.92(5) 10_665 ?
F3 As2 1.739(9) 16_556 ?
F4 As2 1.739(9) 10_665 ?
C1 C1 1.321(19) 7_556 ?
C1 Se1 1.916(9) . ?
C1 I1 2.067(9) . ?
C2 C3 1.322(19) . ?
C2 Se1 1.901(7) . ?
C2 Se1 1.901(7) 7_556 ?
C3 Se2 1.892(7) 7_556 ?
C3 Se2 1.892(7) . ?
C4 N1 1.328(11) . ?
C4 C4 1.394(17) 7_556 ?
C4 Se2 1.893(9) . ?
C5 C5 1.35(2) 7_556 ?
C5 N1 1.357(13) . ?
C5 H5A 0.9500 . ?
C1T Cl1T 1.779(18) 3_665 ?
C1T Cl1T 1.779(18) . ?
C1T Cl1T 1.779(18) 2_655 ?
