An Antiferromagnetic Molecular Metal Based on a New Bent-Donor Molecule
Xunwen Xiao; Toshiki Hayashi; Hideki Fujiwara; Toyonari Sugimoto; Satoru Noguchi; Yufeng Weng; Harukazu Yoshino; Keizo Murata; Hiroko Aruga Katori; Journal of the American Chemical Society 129 (2007) 12618–12619; doi:10.1021/ja074840q

data_4110042
_publ_contact_author_email       toyonari@c.s.osakafu-u.ac.jp
_publ_contact_author_fax         072-252-4175
_publ_contact_author_name        ' Toyonari Sugimoto '
_publ_contact_author_phone       072-254-9817
_publ_section_title
;
 An Antiferromagnetic Molecular Metal Based on a New Bent-Donor Molecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12618
_journal_page_last               12619
_journal_paper_doi               10.1021/ja074840q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C23 H14 Br4 Cl Fe O6 S8 Se4 '
_chemical_formula_sum            'C23 H14 Br4 Cl Fe O6 S8 Se4'
_chemical_formula_weight         1369.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-09-13
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                107.146(3)
_cell_angle_beta                 98.682(4)
_cell_angle_gamma                92.615(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0064(9)
_cell_length_b                   13.373(1)
_cell_length_c                   21.334(3)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1879.6(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9644
_diffrn_measured_fraction_theta_max 0.9644
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16592
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    9.093
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1294.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.98
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     438
_refine_ls_number_reflns         3765
_refine_ls_R_factor_gt           0.0970
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.6058    2.3886    7.7955
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                3765
_reflns_number_total             8295
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja074840qsi20070914_025619.cif
_cod_data_source_block           '_(EDO-TTFVODS)2FeBr4(DCE)0.5'
_cod_original_cell_volume        1879.5(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C23 H14 Br4 Cl Fe O6 S8 Se4 '
_cod_database_code               4110042