Control of Electronic State by Dihedral Angle in θ-type Bis(ethylenedithio)tetraselenafulvalene Salts
Mori, Hatsumi; Sakurai, Naoki; Tanaka, Shoji; Moriyama, Hiroshi; Mori, Takehiko; Kobayashi, Hayao; Kobayashi, Akiko; Chemistry of Materials 12 (2000) 2984–2987; doi:10.1021/cm000321+

data_4000014
_publ_section_title
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 Control of Electronic State by Dihedral Angle in \q-type
 Bis(ethylenedithio)tetraselenafulvalene Salts
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_journal_coden_ASTM              CMATEX
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2984
_journal_page_last               2987
_journal_paper_doi               10.1021/cm000321+
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'C24 H16 N4 Rb S12 Se8 Zn'
_chemical_formula_weight         1527.67
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_audit_creation_date             'Mon Feb 15 12:19:28 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.137(5)
_cell_length_b                   44.006(4)
_cell_length_c                   4.709(7)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      8.1
_cell_volume                     2100(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
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       w-2q
_diffrn_orient_matrix_UB_11      0.08728
_diffrn_orient_matrix_UB_12      -0.00610
_diffrn_orient_matrix_UB_13      0.08086
_diffrn_orient_matrix_UB_21      0.04051
_diffrn_orient_matrix_UB_22      0.01899
_diffrn_orient_matrix_UB_23      -0.07748
_diffrn_orient_matrix_UB_31      -0.02172
_diffrn_orient_matrix_UB_32      0.01089
_diffrn_orient_matrix_UB_33      0.18045
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1746
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        -0.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.291
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             1438.00
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.09
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.933
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           diagonal
_refine_ls_number_constraints    0
_refine_ls_number_parameters     130
_refine_ls_number_reflns         262
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0857
_refine_ls_shift/esd_max         0.0453
_refine_ls_shift/esd_mean        0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          262
_reflns_number_total             1746
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            cm000321+.cif
_cod_data_source_block           theta-BETS2RbZn(SCN)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[s^2^(Fo) +
0.00000|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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 4586 2016-02-24 11:40:35Z andrius 
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_cod_original_formula_sum        'C24 H16 N4 Rb S12 Se8 Zn '
_cod_database_code               4000014