Hexagonal supramolecular organic conductors based on diiodo(pyrazino)tetraselenafulvalene: high yield recovery of the neutral ?-donor by a simple chemical reaction
Imakubo, Tatsuro; Kibune, Megumi; Yoshino, Hiroko; Shirahata, Takashi; Yoza, Kenji; Journal of Materials Chemistry 16 (2006) 4110–; doi:10.1039/b611010j

data_7203601
_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/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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