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_4318077
_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            'C10.5 H9.5 Cl Co0.25 O0.25 S4 Se4'
_chemical_formula_weight         633.96
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_date             'Tue Aug 14 17:35:06 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.458(2)
_cell_length_b                   35.638(9)
_cell_length_c                   11.817(9)
_cell_measurement_temperature    288.2
_cell_volume                     3562(3)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measured_fraction_theta_full 0.9299
_diffrn_measured_fraction_theta_max 0.9299
_diffrn_measurement_device
'Rigaku R-AXIS IV imaging plate area detecter'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3396
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_exptl_absorpt_coefficient_mu    9.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.364
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2386.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.187
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2591
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.0722
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                2591
_reflns_number_total             3145
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic011160u_1.cif
_cod_data_source_block           kappa-(BETS)4CoCl4(EtOH)
_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 
;
_cod_original_cell_volume        3561(2)
_cod_original_formula_sum        'C10.50 H9.50 Cl Co0.25 O0.25 S4 Se4 '
_cod_database_code               4318077