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_4319733
_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         'C4 S4 N4 Cl2 P F6 '
_chemical_formula_sum            'C4 Cl2 F6 N4 P S4'
_chemical_formula_weight         448.18
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.17(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.699(4)
_cell_length_b                   12.753(5)
_cell_length_c                   10.461(4)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.00
_cell_volume                     1445.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corp, 1999)'
_computing_data_reduction        'TexSan (Molecular Structure Corp)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku Mercury CCD'
_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  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1687
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    1.17
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       block
_exptl_crystal_F_000             879.62
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0016F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_reflns_number_total             1687
_reflns_observed_criterion       'Inet > 0.0\s(Inet)'
_cod_data_source_file            ic0010095_3.cif
_cod_data_source_block           Compound_[3][PF6]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 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)+0.0016F^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)+0.0016F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 S4 N4 Cl2 P F6 '
_cod_database_code               4319733