#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/19/2211989.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_2211989
loop_
_publ_author_name
'Wei-Hua Li'
'Hong-Na Chen'
'Guo-Hua Li'
'Fa-Qian Liu'
_publ_section_title
;
 Diisothiocyanatobis(1-vinyl-1H-imidazole-κN³)copper(II)
;
_journal_coeditor_code           AC2053
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m519
_journal_page_last               m520
_journal_paper_doi               10.1107/S1600536807001274
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (N C S)2 (C5 H6 N2)2]'
_chemical_formula_moiety         'C12 H12 Cu N6 S2'
_chemical_formula_sum            'C12 H12 Cu N6 S2'
_chemical_formula_weight         367.97
_chemical_name_systematic
;
Diisothiocyanatobis(1-vinyl-1H-imidazole-\kN³)copper(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.849(2)
_cell_length_b                   17.665(4)
_cell_length_c                   18.044(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     3139.3(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al.,  1989)'
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3075
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.665
_refine_ls_extinction_coef       0.0061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3073
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0993P)²+2.7846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                2038
_reflns_number_total             3073
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac2053.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:

'_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 
;
_cod_database_code               2211989
_cod_database_fobs_code          2211989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.38868(8) 0.07673(4) 0.62052(3) 0.0460(3) Uani d . 1
S S1 0.31379(16) -0.05168(10) 0.39755(8) 0.0512(4) Uani d . 1
S S2 0.58243(17) 0.13190(9) 0.85189(9) 0.0552(5) Uani d . 1
N N1 0.3395(5) 0.0395(3) 0.5218(3) 0.0510(12) Uani d . 1
N N2 0.4450(6) 0.1095(3) 0.7196(3) 0.0557(13) Uani d . 1
N N3 0.3589(5) -0.0275(3) 0.6585(2) 0.0462(12) Uani d . 1
N N4 0.2834(5) -0.1209(3) 0.7269(2) 0.0451(11) Uani d . 1
N N5 0.3952(5) 0.1824(3) 0.5811(3) 0.0462(11) Uani d . 1
N N6 0.4359(6) 0.3024(3) 0.5694(4) 0.0648(16) Uani d . 1
C C1 0.3281(5) 0.0023(3) 0.4700(3) 0.0398(12) Uani d . 1
C C2 0.5040(6) 0.1180(3) 0.7743(3) 0.0398(12) Uani d . 1
C C3 0.2935(6) -0.0458(3) 0.7194(3) 0.0511(15) Uani d . 1
H H3A 0.2587 -0.0109 0.7530 0.061 Uiso calc R 1
C C4 0.3471(6) -0.1530(3) 0.6667(3) 0.0487(14) Uani d . 1
H H4A 0.3573 -0.2044 0.6569 0.058 Uiso calc R 1
C C5 0.3912(6) -0.0953(3) 0.6252(3) 0.0477(14) Uani d . 1
H H5A 0.4370 -0.1003 0.5804 0.057 Uiso calc R 1
C C6 0.2152(7) -0.1576(4) 0.7865(4) 0.0632(18) Uani d . 1
H H6A 0.1733 -0.1273 0.8219 0.076 Uiso calc R 1
C C7 0.2074(8) -0.2306(4) 0.7945(4) 0.075(2) Uani d . 1
H H7A 0.2481 -0.2624 0.7601 0.090 Uiso calc R 1
H H7B 0.1611 -0.2509 0.8348 0.090 Uiso calc R 1
C C8 0.4532(6) 0.2402(3) 0.6098(4) 0.0574(16) Uani d . 1
H H8A 0.5019 0.2389 0.6540 0.069 Uiso calc R 1
C C9 0.3593(9) 0.2816(4) 0.5103(4) 0.079(2) Uani d . 1
H H9A 0.3296 0.3130 0.4722 0.095 Uiso calc R 1
C C10 0.3348(8) 0.2084(4) 0.5171(4) 0.070(2) Uani d . 1
H H10A 0.2850 0.1791 0.4840 0.084 Uiso calc R 1
C C11 0.4885(9) 0.3794(5) 0.5984(7) 0.125(4) Uani d D 1
H H11A 0.5254 0.3850 0.6455 0.150 Uiso calc R 1
C C12 0.4787(14) 0.4304(7) 0.5568(7) 0.154(5) Uani d DU 1
H H12A 0.4413 0.4228 0.5101 0.185 Uiso calc R 1
H H12B 0.5083 0.4783 0.5707 0.185 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 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
_geom_angle_publ_flag
N1 Cu1 N2 176.9(2) yes
N1 Cu1 N3 88.04(19) yes
N2 Cu1 N3 90.1(2) yes
N1 Cu1 N5 89.9(2) yes
N2 Cu1 N5 92.3(2) yes
N3 Cu1 N5 173.3(2) yes
C1 N1 Cu1 163.0(5) yes
C2 N2 Cu1 163.9(5) yes
C3 N3 C5 105.4(5) ?
C3 N3 Cu1 126.1(4) ?
C5 N3 Cu1 128.4(4) ?
C3 N4 C4 107.2(5) ?
C3 N4 C6 124.3(5) ?
C4 N4 C6 128.5(5) ?
C8 N5 C10 105.4(5) ?
C8 N5 Cu1 128.0(5) ?
C10 N5 Cu1 126.5(4) ?
C8 N6 C9 106.2(6) ?
C8 N6 C11 119.8(7) ?
C9 N6 C11 133.7(7) ?
N1 C1 S1 178.8(6) yes
N2 C2 S2 178.0(6) yes
N3 C3 N4 111.4(5) ?
N3 C3 H3A 124.3 ?
N4 C3 H3A 124.3 ?
C5 C4 N4 106.0(5) ?
C5 C4 H4A 127.0 ?
N4 C4 H4A 127.0 ?
C4 C5 N3 110.0(5) ?
C4 C5 H5A 125.0 ?
N3 C5 H5A 125.0 ?
C7 C6 N4 124.3(7) ?
C7 C6 H6A 117.8 ?
N4 C6 H6A 117.8 ?
C6 C7 H7A 120.0 ?
C6 C7 H7B 120.0 ?
H7A C7 H7B 120.0 ?
N5 C8 N6 112.3(6) ?
N5 C8 H8A 123.8 ?
N6 C8 H8A 123.8 ?
C10 C9 N6 107.0(7) ?
C10 C9 H9A 126.5 ?
N6 C9 H9A 126.5 ?
C9 C10 N5 109.0(7) ?
C9 C10 H10A 125.5 ?
N5 C10 H10A 125.5 ?
C12 C11 N6 115.5(13) ?
C12 C11 H11A 122.3 ?
N6 C11 H11A 122.3 ?
C11 C12 H12A 120.0 ?
C11 C12 H12B 120.0 ?
H12A C12 H12B 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 1.960(5) yes
Cu1 N2 1.959(5) yes
Cu1 N3 1.987(5) yes
Cu1 N5 1.998(5) yes
S1 C1 1.624(6) yes
S2 C2 1.617(6) yes
N1 C1 1.148(7) yes
N2 C2 1.157(7) yes
N3 C3 1.314(7) ?
N3 C5 1.377(7) ?
N4 C3 1.336(7) ?
N4 C4 1.377(7) ?
N4 C6 1.424(7) ?
N5 C8 1.279(7) ?
N5 C10 1.379(8) ?
N6 C8 1.330(8) ?
N6 C9 1.357(10) ?
N6 C11 1.547(12) ?
C3 H3A 0.9300 ?
C4 C5 1.338(8) ?
C4 H4A 0.9300 ?
C5 H5A 0.9300 ?
C6 C7 1.300(9) yes
C6 H6A 0.9300 ?
C7 H7A 0.9300 ?
C7 H7B 0.9300 ?
C8 H8A 0.9300 ?
C9 C10 1.322(9) ?
C9 H9A 0.9300 ?
C10 H10A 0.9300 ?
C11 C12 1.177(8) yes
C11 H11A 0.9300 ?
C12 H12A 0.9300 ?
C12 H12B 0.9300 ?
