New organic conductors based on dibromo- and diiodo-TSeFs with magnetic and non-magnetic MX4 counter anions (M = Fe, Ga; X = Cl, Br)
Shirahata, Takashi; Kibune, Megumi; Maesato, Mitsuhiko; Kawashima, Tomohito; Saito, Gunzi; Imakubo, Tatsuro; Journal of Materials Chemistry 16 (2006) 3381–; doi:10.1039/b605420j

data_7203430
_publ_section_title
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 New organic conductors based on dibromo- and diiodo-TSeFs with
 magnetic and non-magnetic MX4 counter anions (M = Fe, Ga; X = Cl, Br)
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_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3381
_journal_paper_doi               10.1039/b605420j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C16 H8 Br4 Fe I4 S4 Se8'
_chemical_formula_weight         1843.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a 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                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3241(17)
_cell_length_b                   36.602(9)
_cell_length_c                   13.580(3)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.84
_cell_volume                     3640.5(15)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13002
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         81
_exptl_absorpt_coefficient_mu    16.438
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.0835
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP; Bruker AXS, 2003
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.625
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                1480
_reflns_number_total             2369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605420j.txt
_cod_data_source_block           (DIETSe)2GaBr4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        3640.6(15)
_cod_original_sg_symbol_H-M      Ibam
_cod_database_code               7203430