Preparation and Characterization of a Neutral π-Radical Molecular Conductor
T. M. Barclay; A. W. Cordes; R. C. Haddon; M. E. Itkis; R. T. Oakley; R. W. Reed; H. Zhang; Journal of the American Chemical Society 121 (1999) 969–976; doi:10.1021/ja983490s

data_4116295
_publ_section_title
;
 Preparation and Characterization of a Neutral \p-Radical Molecular
 Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              969
_journal_page_last               976
_journal_paper_doi               10.1021/ja983490s
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'S3 Cl3 N5 C4 '
_chemical_formula_sum            'C4 Cl3 N5 S3'
_chemical_formula_weight         320.61
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.261(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.6990(11)
_cell_length_b                   6.8203(17)
_cell_length_c                   9.4167(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      10.00
_cell_volume                     520.67(16)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1984
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.43
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_F_000             317.5
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       13(6)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         856
_refine_ls_R_factor_all          0.032
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0004F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.036
_reflns_number_observed          857
_reflns_number_total             994
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja983490s_2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0004F^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^(F)+0.0004F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'S3 Cl3 N5 C4 '
_cod_database_code               4116295