Magnetic Molecular Conductors Based on BETS Molecules and Divalent Magnetic Anions [BETS = Bis(ethylenedithio)tetraselenafulvalene]
Emiko Fujiwara; Victor Gritsenko; Hideki Fujiwara; Itaru Tamura; Hayao Kobayashi; Madoka Tokumoto; Akiko Kobayashi; Inorganic Chemistry 41 (2002) 3230–3238; doi:10.1021/ic011160u

data_4318078
_publ_contact_author
;
Prof. Hayao Kobayashi
Institute for Molecular Science
Myodaiji, Okazaki 444-8585
Japan
;
_publ_contact_author_email       ' hayao@ims.ac.jp '
_publ_contact_author_fax         ' +81-564-54-2254 '
_publ_contact_author_phone       ' +81-564-55-7410 '
_publ_section_title
;
 Magnetic Molecular Conductors Based on BETS Molecules and Divalent
 Magnetic Anions [BETS = Bis(ethylenedithio)tetraselenafulvalene]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3230
_journal_page_last               3238
_journal_paper_doi               10.1021/ic011160u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H16 Cl4 Co S8 Se8'
_chemical_formula_weight         1345.25
_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             'Mon Oct 23 17:03:02 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                93.30(3)
_cell_angle_beta                 109.19(3)
_cell_angle_gamma                79.65(3)
_cell_formula_units_Z            2
_cell_length_a                   12.477(5)
_cell_length_b                   16.907(6)
_cell_length_c                   8.920(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.1
_cell_volume                     1748.2(12)
_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      -0.00935
_diffrn_orient_matrix_UB_12      -0.02467
_diffrn_orient_matrix_UB_13      -0.10719
_diffrn_orient_matrix_UB_21      -0.06682
_diffrn_orient_matrix_UB_22      0.04345
_diffrn_orient_matrix_UB_23      -0.04812
_diffrn_orient_matrix_UB_31      0.05353
_diffrn_orient_matrix_UB_32      0.03345
_diffrn_orient_matrix_UB_33      -0.01687
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_av_sigmaI/netI    0.157
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8296
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        -33.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1262.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.816
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/esd_mean        0.0000
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                3328
_reflns_number_total             7950
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic011160u_2.cif
_cod_data_source_block           (BETS)2CoCl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00006|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) + 0.00006|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1748(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H16 Cl4 Co S8 Se8 '
_cod_database_code               4318078