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_4318079
_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            'C11 H11 Br Mn0.25 O0.5 S4 Se4'
_chemical_formula_weight         688.93
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             'Tue Jan 24 19:19:16 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.771(4)
_cell_length_b                   9.771(4)
_cell_length_c                   75.783(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      10.3
_cell_volume                     7235(4)
_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       'MAC Science MXC18'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.12690
_diffrn_orient_matrix_UB_12      0.06734
_diffrn_orient_matrix_UB_13      -0.02892
_diffrn_orient_matrix_UB_21      0.05326
_diffrn_orient_matrix_UB_22      0.04313
_diffrn_orient_matrix_UB_23      0.06710
_diffrn_orient_matrix_UB_31      0.01157
_diffrn_orient_matrix_UB_32      -0.11265
_diffrn_orient_matrix_UB_33      0.00840
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  PG(002)
_diffrn_radiation_source         'MAC Science rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5048
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.949
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5156.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.978
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/esd_mean        0.0000
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                1610
_reflns_number_total             5048
_reflns_threshold_expression     >3.5sigma(I)
_cod_data_source_file            ic011160u_3.cif
_cod_data_source_block           theta-(BETS)4MnBr4(EtOH)2
_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) +
0.00010|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) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a '
_cod_original_formula_sum        'C11 H11 Br Mn0.25 O0.50 S4 Se4 '
_cod_database_code               4318079