A Novel Antiferromagnetic Organic Superconductor κ-(BETS)2FeBr4 [Where BETS = Bis(ethylenedithio)tetraselenafulvalene]
Hideki Fujiwara; Emiko Fujiwara; Yasuhiro Nakazawa; Bakhyt Zh. Narymbetov; Kiyonori Kato; Hayao Kobayashi; Akiko Kobayashi; Madoka Tokumoto; Patrick Cassoux; Journal of the American Chemical Society 123 (2001) 306–314; doi:10.1021/ja002439x

data_4115415
_publ_section_title
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 A Novel Antiferromagnetic Organic Superconductor \k-(BETS)2FeBr4 [Where
 BETS = Bis(ethylenedithio)tetraselenafulvalene]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              306
_journal_page_last               314
_journal_paper_doi               10.1021/ja002439x
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C10 H8 Br2 Fe0.5 S4 Se4'
_chemical_formula_weight         759.98
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Tue Jun  8 17:07:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.787(6)
_cell_length_b                   36.607(9)
_cell_length_c                   8.504(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.2
_cell_volume                     3669(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00030
_diffrn_orient_matrix_UB_12      0.02183
_diffrn_orient_matrix_UB_13      0.07066
_diffrn_orient_matrix_UB_21      0.01677
_diffrn_orient_matrix_UB_22      -0.01611
_diffrn_orient_matrix_UB_23      0.09209
_diffrn_orient_matrix_UB_31      0.08316
_diffrn_orient_matrix_UB_32      0.00317
_diffrn_orient_matrix_UB_33      -0.01883
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6011
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.190
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.416
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         0.0070
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00012|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0492
_reflns_number_observed          1485
_reflns_number_total             6011
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja002439x.cif
_cod_data_source_block           JA002439X-33-161
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00012|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00012|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3669(2)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C10 H8 Br2 Fe0.50 S4 Se4 '
_cod_database_code               4115415