#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203601.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_7203601
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 P1.33 Se12'
_chemical_formula_weight         2382.40
_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                   20.3226(18)
_cell_length_b                   20.3226(18)
_cell_length_c                   7.2569(13)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.31
_cell_volume                     2595.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18597
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    12.189
_exptl_absorpt_correction_T_max  0.6413
_exptl_absorpt_correction_T_min  0.1840
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP; Bruker AXS 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0352
_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)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                1053
_reflns_number_total             1221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611010j.txt
_cod_data_source_block           (DIPSe)3(PF6)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 P1.33 Se12'
_cod_database_code               7203601
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
P1 P 0.0000 0.0000 0.0908(17) 0.081(6) Uani 0.33 6 d SPD . .
F1 F -0.0599(7) 0.0000 0.2500 0.109(6) Uani 0.67 4 d SPDU . .
F2 F 0.0683(9) 0.0000 -0.039(3) 0.092(6) Uani 0.33 2 d SPDU . .
P2 P 0.6667 0.3333 0.132(4) 0.263(14) Uani 0.17 3 d SPDU . 1
F3 F 0.5860(13) 0.280(2) 0.2500 0.214(15) Uani 0.33 2 d SPDU . 1
F4 F 0.6276(7) 0.3724(7) 0.0000 0.284(16) Uani 0.33 2 d SPDU A 1
C1 C 0.6424(4) 0.6044(4) 0.7500 0.0298(14) Uani 1 2 d S . .
C2 C 0.4913(5) 0.4913(5) 0.7500 0.031(2) Uani 1 4 d S . .
C3 C 0.4259(5) 0.4259(5) 0.7500 0.0275(19) Uani 1 4 d S . .
C4 C 0.3159(4) 0.2762(4) 0.7500 0.0296(14) Uani 1 2 d S . .
C5 C 0.2022(5) 0.1642(5) 0.7500 0.047(2) Uani 1 2 d S . .
H5A H 0.1744 0.1102 0.7500 0.5(2) Uiso 1 2 calc SR . .
C1T C 0.6667 0.3333 0.0000 0.277(16) Uani 0.60 6 d SPDU . 2
Cl1T Cl 0.7164(4) 0.4327(9) 0.0000 0.274(11) Uani 0.40 2 d SPDU B 2
I1 I 0.75969(3) 0.65148(3) 0.7500 0.03264(19) Uani 1 2 d S . .
N1 N 0.2794(4) 0.2006(3) 0.7500 0.0367(14) Uani 1 2 d S . .
Se1 Se 0.58712(4) 0.49690(4) 0.7500 0.0344(2) Uani 1 2 d S . .
Se2 Se 0.42276(4) 0.33121(4) 0.7500 0.0322(2) 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'
P P 0.1023 0.0942 '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'
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
P1 P1 F2 75.0(11) 13 13 ?
P1 P1 F2 75.0(11) 13 15 ?
F2 P1 F2 113.5(9) 13 15 ?
P1 P1 F2 75.0(11) 13 14 ?
F2 P1 F2 113.5(9) 13 14 ?
F2 P1 F2 113.5(9) 15 14 ?
P1 P1 F2 55.7(10) 13 3 ?
F2 P1 F2 57.0(6) 13 3 ?
F2 P1 F2 130.7(12) 15 3 ?
F2 P1 F2 57.0(6) 14 3 ?
P1 P1 F2 55.7(10) 13 2 ?
F2 P1 F2 57.0(6) 13 2 ?
F2 P1 F2 57.0(6) 15 2 ?
F2 P1 F2 130.7(12) 14 2 ?
F2 P1 F2 91.4(13) 3 2 ?
P1 P1 F2 55.7(10) 13 . ?
F2 P1 F2 130.7(12) 13 . ?
F2 P1 F2 57.0(6) 15 . ?
F2 P1 F2 57.0(6) 14 . ?
F2 P1 F2 91.4(13) 3 . ?
F2 P1 F2 91.4(13) 2 . ?
P1 P1 F1 133.5(6) 13 3 ?
F2 P1 F1 121.9(8) 13 3 ?
F2 P1 F1 58.5(9) 15 3 ?
F2 P1 F1 121.9(8) 14 3 ?
F2 P1 F1 170.8(13) 3 3 ?
F2 P1 F1 95.0(7) 2 3 ?
F2 P1 F1 95.0(7) . 3 ?
P1 P1 F1 133.5(6) 13 . ?
F2 P1 F1 58.5(9) 13 . ?
F2 P1 F1 121.9(8) 15 . ?
F2 P1 F1 121.9(8) 14 . ?
F2 P1 F1 95.0(7) 3 . ?
F2 P1 F1 95.0(7) 2 . ?
F2 P1 F1 170.8(13) . . ?
F1 P1 F1 77.8(8) 3 . ?
P1 P1 F1 133.5(6) 13 2 ?
F2 P1 F1 121.9(8) 13 2 ?
F2 P1 F1 121.9(8) 15 2 ?
F2 P1 F1 58.5(9) 14 2 ?
F2 P1 F1 95.0(7) 3 2 ?
F2 P1 F1 170.8(13) 2 2 ?
F2 P1 F1 95.0(7) . 2 ?
F1 P1 F1 77.8(8) 3 2 ?
F1 P1 F1 77.8(8) . 2 ?
P1 P1 P1 180.0 13 16_556 ?
F2 P1 P1 105.0(11) 13 16_556 ?
F2 P1 P1 105.0(11) 15 16_556 ?
F2 P1 P1 105.0(11) 14 16_556 ?
F2 P1 P1 124.3(10) 3 16_556 ?
F2 P1 P1 124.3(10) 2 16_556 ?
F2 P1 P1 124.3(10) . 16_556 ?
F1 P1 P1 46.5(6) 3 16_556 ?
F1 P1 P1 46.5(6) . 16_556 ?
F1 P1 P1 46.5(6) 2 16_556 ?
F2 F1 F2 167.3(16) 4 13 ?
F2 F1 P1 139.8(13) 4 . ?
F2 F1 P1 52.8(5) 13 . ?
F2 F1 P1 52.8(5) 4 16_556 ?
F2 F1 P1 139.8(13) 13 16_556 ?
P1 F1 P1 87.0(11) . 16_556 ?
P1 F2 F2 69.7(5) 13 15 ?
P1 F2 F2 69.7(5) 13 14 ?
F2 F2 F2 106.4(19) 15 14 ?
P1 F2 F1 68.6(12) 13 13 ?
F2 F2 F1 109(2) 15 13 ?
F2 F2 F1 109(2) 14 13 ?
P1 F2 P1 49.3(12) 13 . ?
F2 F2 P1 53.4(9) 15 . ?
F2 F2 P1 53.4(8) 14 . ?
F1 F2 P1 117.9(17) 13 . ?
F3 P2 F3 96.4(17) 2_655 . ?
F3 P2 F3 96.4(17) 2_655 3_665 ?
F3 P2 F3 96.4(17) . 3_665 ?
F3 P2 F4 93.5(14) 2_655 2_655 ?
F3 P2 F4 80.1(12) . 2_655 ?
F3 P2 F4 170(2) 3_665 2_655 ?
F3 P2 F4 80.1(12) 2_655 3_665 ?
F3 P2 F4 170(2) . 3_665 ?
F3 P2 F4 93.5(14) 3_665 3_665 ?
F4 P2 F4 90.5(19) 2_655 3_665 ?
F3 P2 F4 170(2) 2_655 . ?
F3 P2 F4 93.5(14) . . ?
F3 P2 F4 80.1(12) 3_665 . ?
F4 P2 F4 90.5(19) 2_655 . ?
F4 P2 F4 90.5(19) 3_665 . ?
F3 P2 P2 59.4(13) 2_655 16_556 ?
F3 P2 P2 59.4(13) . 16_556 ?
F3 P2 P2 59.4(13) 3_665 16_556 ?
F4 P2 P2 124.9(13) 2_655 16_556 ?
F4 P2 P2 124.9(13) 3_665 16_556 ?
F4 P2 P2 124.9(13) . 16_556 ?
F3 P2 P2 120.6(13) 2_655 10_665 ?
F3 P2 P2 120.6(13) . 10_665 ?
F3 P2 P2 120.6(13) 3_665 10_665 ?
F4 P2 P2 55.1(13) 2_655 10_665 ?
F4 P2 P2 55.1(13) 3_665 10_665 ?
F4 P2 P2 55.1(13) . 10_665 ?
P2 P2 P2 180.000(11) 16_556 10_665 ?
P2 F3 P2 61(3) 16_556 . ?
P2 F4 P2 70(3) . 10_665 ?
C1 C1 Se1 119.0(2) 7_556 . ?
C1 C1 I1 126.50(19) 7_556 . ?
Se1 C1 I1 114.5(4) . . ?
C3 C2 Se1 123.0(3) . 7_556 ?
C3 C2 Se1 123.0(3) . . ?
Se1 C2 Se1 114.0(5) 7_556 . ?
C2 C3 Se2 121.7(3) . 7_556 ?
C2 C3 Se2 121.7(3) . . ?
Se2 C3 Se2 116.6(5) 7_556 . ?
N1 C4 C4 121.1(4) . 7_556 ?
N1 C4 Se2 119.8(5) . . ?
C4 C4 Se2 119.03(19) 7_556 . ?
C5 C5 N1 121.9(4) 7_556 . ?
C5 C5 H5A 119.0 7_556 . ?
N1 C5 H5A 119.0 . . ?
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 117.0(6) . . ?
C1 Se1 C2 94.0(4) . . ?
C4 Se2 C3 92.7(3) . . ?
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
P1 P1 1.32(3) 13 ?
P1 F2 1.44(2) 13 ?
P1 F2 1.44(2) 15 ?
P1 F2 1.44(2) 14 ?
P1 F2 1.678(8) 3 ?
P1 F2 1.678(8) 2 ?
P1 F2 1.678(8) . ?
P1 F1 1.679(8) 3 ?
P1 F1 1.679(8) . ?
P1 F1 1.679(8) 2 ?
P1 P1 2.31(3) 16_556 ?
F1 F2 1.54(2) 4 ?
F1 F2 1.54(2) 13 ?
F1 P1 1.679(8) 16_556 ?
F2 P1 1.44(2) 13 ?
F2 F2 1.501(16) 15 ?
F2 F2 1.501(16) 14 ?
F2 F1 1.54(2) 13 ?
P2 F3 1.678(8) 2_655 ?
P2 F3 1.678(8) . ?
P2 F3 1.678(8) 3_665 ?
P2 F4 1.678(8) 2_655 ?
P2 F4 1.678(8) 3_665 ?
P2 F4 1.678(8) . ?
P2 P2 1.71(6) 16_556 ?
P2 P2 1.92(6) 10_665 ?
F3 P2 1.678(8) 16_556 ?
F4 P2 1.678(8) 10_665 ?
C1 C1 1.338(15) 7_556 ?
C1 Se1 1.893(7) . ?
C1 I1 2.077(7) . ?
C2 C3 1.328(14) . ?
C2 Se1 1.893(6) 7_556 ?
C2 Se1 1.893(6) . ?
C3 Se2 1.893(5) 7_556 ?
C3 Se2 1.893(5) . ?
C4 N1 1.332(8) . ?
C4 C4 1.397(13) 7_556 ?
C4 Se2 1.881(7) . ?
C5 C5 1.337(16) 7_556 ?
C5 N1 1.359(10) . ?
C5 H5A 0.9500 . ?
C1T Cl1T 1.750(15) 3_665 ?
C1T Cl1T 1.750(15) 2_655 ?
C1T Cl1T 1.750(15) . ?
