Molecule-based Weak Ferromagnet with Unique Magnetic Multiphases
Tetsuro Kusamoto; Emiko Fujiwara; Akiko Kobayashi; Chemistry Letters 34 (2005) 858–; doi:10.1246/cl.2005.858

data_8000064
_publ_section_title
;
 Molecule-based Weak Ferromagnet with Unique Magnetic Multiphases
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              858
_journal_paper_doi               10.1246/cl.2005.858
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C7 H2 Cl4 Fe O S2 Se4 '
_chemical_formula_sum            'C7 H2 Cl4 Fe O S2 Se4'
_chemical_formula_weight         679.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.611(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.028(8)
_cell_length_b                   19.90(2)
_cell_length_c                   9.241(9)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1652.3(26)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.3270
_diffrn_measured_fraction_theta_max 0.3270
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4420
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_exptl_absorpt_coefficient_mu    10.608
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1256.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2131
_refine_ls_R_factor_gt           0.0370
_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)
    43.9669    52.8137    13.2616
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2070
_reflns_number_total             4420
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C7 H2 Cl4 Fe O S2 Se4 '
_cod_database_code               8000064