5,5'-Bridged Bis(1,2,3-dithiazoles): Spin States and Charge-Transfer Chemistry
Tosha M. Barclay; Leanne Beer; A. Wallace Cordes; Richard T. Oakley; Kathryn E. Preuss; Robert W. Reed; Nicholas J. Taylor; Inorganic Chemistry 40 (2001) 2709–2714; doi:10.1021/ic0010095

data_4319732
_publ_contact_author
;
        Richard Oakley
        Department of Chemistry
        University of Waterloo
        Waterloo, Ontario
        N2L 3G1
        Canada
;
_publ_contact_author_email       oakley@sciborg.uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_phone       519-888-4582
_publ_section_title
;
 5,5'-Bridged Bis(1,2,3-dithiazoles): Spin States and Charge-Transfer
 Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2709
_journal_page_last               2714
_journal_paper_doi               10.1021/ic0010095
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'Cl2 S4 N4 C4 '
_chemical_formula_sum            'C4 Cl2 N4 S4'
_chemical_formula_weight         303.21
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1469(15)
_cell_length_b                   13.3430(20)
_cell_length_c                   14.2031(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      11.00
_cell_volume                     975.4(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4/PC Software'
_computing_data_collection       'Enraf-Nonius CAD-4/PC Software'
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    NRCVAX
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_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  0.018
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3628
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.8301
_exptl_absorpt_correction_T_min  0.5832
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       block
_exptl_crystal_F_000             602.93
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       1924(590)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_all   0.87
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     65
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.023
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0025F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_reflns_number_total             956
_reflns_observed_criterion       'Inet > 0.0\s(Inet)'
_cod_data_source_file            ic0010095_2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 7 times.

'_symmetry_cell_setting' value 'Orthorhombic'
changed to 'orthorhombic' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0025F^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)+0.0025F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Cl2 S4 N4 C4 '
_cod_database_code               4319732