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_4319731
_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 C10 H4 '
_chemical_formula_sum            'C10 H4 Cl2 N4 S4'
_chemical_formula_weight         379.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.793(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.9477(6)
_cell_length_b                   23.790(3)
_cell_length_c                   7.3769(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      7.00
_cell_measurement_theta_min      2.50
_cell_volume                     692.74(16)
_computing_cell_refinement       'XSCANS, Siemens Inc'
_computing_data_collection       'XSCANS, Siemens Inc'
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    NRCVAX
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Omega 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  0.034
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1395
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             381.49
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.85
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0009F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.034
_reflns_number_observed          1214
_reflns_number_total             1214
_reflns_observed_criterion       'Inet > 0.0\s(Inet)'
_cod_data_source_file            ic0010095_1.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 10 times.

'_symmetry_cell_setting' value 'Monoclinic'
changed to 'monoclinic' 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)+0.0009F^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)+0.0009F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Cl2 S4 N4 C10 H4 '
_cod_database_code               4319731