#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010827.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_7010827
loop_
_publ_author_name
'Bond, Andrew D.'
'Jones, William'
_publ_section_title
;
 Divalent complexes of 3-hydroxy-4-methyl-2(3H)-thiazolethione with
 Coâ€“Zn: synthesis, X-ray crystal structures and the
 structure-directing influence of
 Câ€“Hâ‹¯S interactionsElectronic
 supplementary information (ESI) available: lists of CSD refcodes
 retrieved from the database analyses and high-temperature PXRD
 profiles elucidating the solid-state structures of 3 and 4 following
 dehydration. See http://www.rsc.org/suppdata/dt/b1/b104203n/
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3045
_journal_paper_doi               10.1039/b104203n
_journal_year                    2001
_chemical_formula_moiety         '(C4 H4 N O S2)2 Cu'
_chemical_formula_sum            'C8 H8 Cu N2 O2 S4'
_chemical_formula_weight         355.94
_chemical_name_common            Cu(MTT)2
_chemical_name_systematic
; 
bis(3-hydroxy-4-methyl-2(3H)-thiazolethiolato-S,O)copper(II) 
;
_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'
_audit_creation_method           'GSAS plus manual editing'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.010(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.0859(2)
_cell_length_b                   12.7571(8)
_cell_length_c                   11.9876(7)
_cell_measurement_temperature    298(2)
_cell_volume                     620.17(6)
_computing_cell_refinement       GSAS
_computing_data_collection       'Stoe WinXpow'
_computing_molecular_graphics    GSAS
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    Cerius2
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 PSD
_diffrn_measurement_device_type  'Stoe STADI-P'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_type           Cu-Ka
_diffrn_radiation_wavelength     1.5406
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        64.99
_pd_meas_2theta_range_min        8.01
_pd_meas_number_of_points        5699
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        64.99
_pd_proc_2theta_range_min        8.01
_pd_proc_ls_background_function  'linear interpolation (10 terms)'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'pseudo-voigt (Thompson et al.)'
_pd_proc_ls_prof_R_factor        0.044
_pd_proc_ls_prof_wR_expected     0.021
_pd_proc_ls_prof_wR_factor       0.057
_pd_proc_number_of_points        5699
_refine_ls_goodness_of_fit_all   2.76
_refine_ls_number_parameters     22
_cod_data_source_file            b104203n.txt
_cod_data_source_block           2
_cod_original_cell_volume        620.2(1)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C8 H8 Cu1 N2 O2 S4'
_cod_database_code               7010827
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,+y+1/2,-z+1/2
-x,-y,-z
-1/2+x,-y-1/2,+z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
CU1 CU 0.5000(0) 0.5000(0) 0.5000(0) 0.5 Uiso 0.0269(11)
S1 S 0.6726(5) 0.4548(1) 0.6978(1) 1.0 Uiso 0.0269(11)
S2 S 1.1000(6) 0.6077(2) 0.8453(1) 1.0 Uiso 0.0269(11)
O1 O 0.8143(6) 0.6245(1) 0.5307(1) 1.0 Uiso 0.0269(11)
N1 N 0.9386(5) 0.6375(1) 0.6395(1) 1.0 Uiso 0.0269(11)
C1 C 0.8922(5) 0.5676(1) 0.7194(1) 1.0 Uiso 0.0269(11)
C2 C 1.2427(5) 0.7185(2) 0.7844(2) 1.0 Uiso 0.0269(11)
H2 H 1.3804(5) 0.7695(2) 0.8241(2) 1.0 Uiso 0.0269(11)
C3 C 1.1364(6) 0.7238(2) 0.6746(2) 1.0 Uiso 0.0269(11)
C4 C 1.2050(9) 0.8050(2) 0.5916(2) 1.0 Uiso 0.0269(11)
H4A H 1.3725(9) 0.8536(2) 0.6267(2) 1.0 Uiso 0.0269(11)
H4B H 1.2857(9) 0.7712(1) 0.5268(2) 1.0 Uiso 0.0269(11)
H4C H 1.0019(8) 0.8436(2) 0.5667(2) 1.0 Uiso 0.0269(11)
loop_
_atom_type_symbol
_atom_type_number_in_cell
CU 2.0
S 8.0
O 4.0
N 4.0
C 16.0
H 16.0
