#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319732.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319732
loop_
_publ_author_name
'Tosha M. Barclay'
'Leanne Beer'
'A. Wallace Cordes'
'Richard T. Oakley'
'Kathryn E. Preuss'
'Robert W. Reed'
'Nicholas J. Taylor'
_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/(σ²(F)+0.0025F²)'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
1/2+x,y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
S1 0.0339(3) 0.0260(3) 0.0317(3) 0.00128(15) -0.0064(2) -0.00043(15) S
S2 0.0359(4) 0.0249(3) 0.0335(3) -0.00816(18) -0.0043(2) -0.0034(2) S
Cl 0.0406(3) 0.0272(3) 0.0440(4) 0.00568(18) -0.0048(2) 0.00209(16) Cl
N1 0.0298(7) 0.0280(7) 0.0291(7) -0.0031(6) -0.0070(6) -0.0034(6) N
N2 0.0270(8) 0.0292(8) 0.0294(7) -0.0047(6) -0.0013(6) -0.0019(6) N
C1 0.0252(8) 0.0243(8) 0.0226(7) -0.0022(6) 0.0007(6) 0.0007(7) C
C2 0.0231(7) 0.0253(7) 0.0229(8) -0.0025(6) -0.0011(6) -0.0025(6) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
S1 0.14986(9) 0.17632(3) 0.06877(3) 0.0305(3) Uani ? . S
S2 0.44720(9) 0.21115(3) 0.16310(3) 0.0314(3) Uani ? . S
Cl 0.52754(10) -0.09477(4) 0.15511(3) 0.0373(3) Uani ? . Cl
N1 0.0963(3) -0.02025(10) 0.02799(10) 0.0290(6) Uani ? . N
N2 0.5517(3) 0.09640(11) 0.18274(11) 0.0285(7) Uani ? . N
C1 0.4318(3) 0.02728(12) 0.13938(11) 0.0240(7) Uani ? . C
C2 0.2174(3) 0.04872(12) 0.07537(10) 0.0238(7) Uani ? . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
S ? 0.110 0.124 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 S1 C2 92.11(6) . . . ?
S1 S2 N2 98.12(5) . . . ?
N1a N1 C2 111.44(13) . . . ?
S2 N2 C1 115.77(12) . . . ?
Cl C1 N2 119.14(13) . . . ?
Cl C1 C2 118.99(12) . . . ?
N2 C1 C2 121.86(15) . . . ?
S1 C2 N1 124.68(12) . . . ?
S1 C2 C1 112.14(11) . . . ?
N1 C2 C1 123.17(14) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.0865(7) . . ?
S1 C2 1.7402(16) . . ?
S2 N2 1.6467(16) . . ?
Cl C1 1.7159(17) . . ?
N1 N1a 1.381(3) . . ?
N1 C2 1.2994(20) . . ?
N2 C1 1.2690(21) . . ?
C1 C2 1.4581(22) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
