#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011872.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011872
loop_
_publ_author_name
'Liu, Jia-Geng'
'Nie, Jing-Jing'
'Xu, Duan-Jun'
'Xu, Yuan-Zhi'
'Wu, Jing-Yun'
'Chiang, Michael Y.'
_publ_section_title
Dichloro(2,2'-diamino-4,4'-bi-1,3-thiazole-N³,N^3'^)copper(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              354
_journal_page_last               355
_journal_paper_doi               10.1107/S0108270100020163
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H6 Cl2 Cu N4 S2'
_chemical_formula_structural     '[Cu (C6 H6 N4 S2) Cl2]'
_chemical_formula_sum            'C6 H6 Cl2 Cu N4 S2'
_chemical_formula_weight         332.71
_chemical_name_systematic
;
Dichloro(2,2'-diamino-4,4'-bi-1,3-thiazole-N³,N³')copper(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.494(2)
_cell_length_b                   15.936(3)
_cell_length_c                   7.1370(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1079.8(4)
_computing_cell_refinement       'please provide details'
_computing_data_collection       'please provide details'
_computing_data_reduction        'please provide details'
_computing_molecular_graphics    'XP (Sheldrick, 1994)'
_computing_publication_material  'please provide details'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            941
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         4.3
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  .399
_exptl_absorpt_correction_T_min  .361
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .32
_refine_diff_density_max         .39
_refine_diff_density_min         -.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0292P)²+1.149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                857
_reflns_number_total             941
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1305.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' tag value 'ues' was replaced with 'yes' value.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011872
_cod_database_fobs_code          2011872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
Cu .0228(2) .0191(2) .0402(3) 0 .0001(2) 0
Cl1 .0422(4) .0314(4) .0752(6) .0017(3) .0044(4) -.0208(4)
S1 .0239(3) .0349(4) .0373(4) -.0078(3) .0048(3) .0010(3)
N1 .0182(9) .0246(10) .0285(10) .0008(8) .0014(8) .0014(9)
N2 .0235(11) .0352(13) .068(2) .0059(10) .0104(12) .0050(13)
C1 .0214(12) .0235(12) .0234(12) .0000(10) .0007(10) -.0007(9)
C2 .0277(13) .0263(13) .0366(14) -.0038(11) .0049(12) -.0014(11)
C3 .0220(12) .0300(12) .0284(12) -.0005(10) .0001(10) .0018(10)
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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cu 0 .33950(3) 0.25 .0274(2) Uani d S 1 . Cu
Cl1 .09711(8) .24619(4) 0.05419(13) .0496(2) Uani d . 1 . Cl
S1 .32564(7) .54107(4) 0.12590(10) .0321(2) Uani d . 1 . S
N1 .1310(2) .43387(13) 0.1953(3) .0238(4) Uani d . 1 . N
N2 .3483(3) .3731(2) 0.1155(4) .0421(6) Uani d . 1 . N
C1 .0741(2) .51341(15) 0.2207(3) .0228(5) Uani d . 1 . C
C2 .1611(3) .5783(2) 0.1885(4) .0302(6) Uani d . 1 . C
C3 .2647(3) .4386(2) 0.1444(3) .0268(5) Uani d . 1 . C
H2 .145(4) .629(3) 0.208(6) .060 Uiso d . 1 . H
H2B .430(4) .383(2) 0.076(6) .060 Uiso d . 1 . H
H2A .310(4) .329(3) 0.115(6) .060 Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu N1 . 3 81.85(12) yes
N1 Cu Cl1 . . 97.01(6) yes
N1 Cu Cl1 3 . 151.81(6) yes
Cl1 Cu Cl1 . 3 96.78(5) yes
C2 S1 C3 . . 90.12(12) ?
C3 N1 C1 . . 110.9(2) ?
C3 N1 Cu . . 134.2(2) ?
C1 N1 Cu . . 114.84(15) ?
C3 N2 H2B . . 118(3) ?
C3 N2 H2A . . 115(3) ?
H2B N2 H2A . . 126(4) ?
C2 C1 N1 . . 116.1(2) ?
C2 C1 C1 . 3 129.7(2) ?
N1 C1 C1 . 3 114.22(12) ?
C1 C2 S1 . . 109.6(2) ?
C1 C2 H2 . . 127(3) ?
S1 C2 H2 . . 123(3) ?
N1 C3 N2 . . 124.8(3) ?
N1 C3 S1 . . 113.2(2) ?
N2 C3 S1 . . 121.9(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 . 1.990(2) yes
Cu Cl1 . 2.2392(8) yes
S1 C2 . 1.730(3) yes
S1 C3 . 1.737(3) yes
N1 C3 . 1.322(3) yes
N1 C1 . 1.390(3) yes
N2 C3 . 1.327(4) yes
N2 H2B . .84(4) no
N2 H2A . .78(4) no
C1 C2 . 1.344(4) yes
C1 C1 3 1.467(5) yes
C2 H2 . .84(4) no
