#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/80/2208077.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_2208077
loop_
_publ_author_name
'Guang-Xue Li'
'Xue-Su Liu'
'Xin-Hua Peng'
'Chun-Xu Lü'
_publ_section_title
;
 Bis(1-methyl-1H-imidazole-κN³)dithiocyanatocopper(II)
;
_journal_coeditor_code           HG6291
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m259
_journal_page_last               m261
_journal_paper_doi               10.1107/S1600536806000134
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (N C S)2 (C4 H6 N2)2]'
_chemical_formula_moiety         'C10 H12 Cu N6 S2'
_chemical_formula_sum            'C10 H12 Cu N6 S2'
_chemical_formula_weight         343.95
_chemical_name_systematic
;
Bis(1-methyl-1H-imidazole-\kN³)dithiocyanatocopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7200(11)
_cell_length_b                   15.020(3)
_cell_length_c                   8.4340(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     724.4(2)
_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, 1990)'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1723
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.08P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                1164
_reflns_number_total             1573
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208077
_cod_database_fobs_code          2208077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
C1 0.6340(7) 0.6877(2) 0.5538(4) 0.0560(9) Uani d . 1 C
H1A 0.7782 0.7095 0.5128 0.084 Uiso calc R 1 H
H1B 0.6657 0.6545 0.6492 0.084 Uiso calc R 1 H
H1C 0.5335 0.7370 0.5767 0.084 Uiso calc R 1 H
C2 0.3017(6) 0.5923(2) 0.4477(4) 0.0482(8) Uani d . 1 C
H2A 0.2004 0.5984 0.5315 0.058 Uiso calc R 1 H
C3 0.2637(6) 0.5445(2) 0.3134(4) 0.0476(7) Uani d . 1 C
H3A 0.1294 0.5118 0.2893 0.057 Uiso calc R 1 H
C4 0.6024(5) 0.6043(2) 0.2975(3) 0.0408(7) Uani d . 1 C
H4A 0.7478 0.6214 0.2610 0.049 Uiso calc R 1 H
C5 0.9413(5) 0.61250(19) -0.0662(3) 0.0372(6) Uani d . 1 C
N1 0.5187(4) 0.62977(16) 0.4356(3) 0.0410(6) Uani d . 1 N
N2 0.4558(4) 0.55175(17) 0.2174(3) 0.0385(5) Uani d . 1 N
N3 0.7743(4) 0.57651(17) -0.0267(3) 0.0458(6) Uani d . 1 N
S1 1.17591(16) 0.66199(7) -0.12540(12) 0.0621(3) Uani d . 1 S
Cu1 0.5000 0.5000 0.0000 0.0377(2) Uani d S 1 Cu
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
C1 0.059(2) 0.059(2) 0.0500(18) -0.0072(16) -0.0068(16) -0.0067(16)
C2 0.0438(17) 0.0517(18) 0.0497(18) -0.0010(14) 0.0137(14) -0.0050(15)
C3 0.0382(16) 0.0545(19) 0.0506(18) -0.0068(14) 0.0110(13) -0.0056(15)
C4 0.0352(14) 0.0491(17) 0.0382(15) -0.0007(12) 0.0010(12) 0.0053(13)
C5 0.0356(14) 0.0444(15) 0.0317(14) -0.0017(12) 0.0013(12) -0.0078(12)
N1 0.0449(14) 0.0402(13) 0.0379(13) -0.0004(11) -0.0002(10) 0.0009(11)
N2 0.0334(12) 0.0458(14) 0.0365(13) -0.0006(10) 0.0049(9) 0.0016(10)
N3 0.0357(13) 0.0516(15) 0.0505(15) -0.0081(11) 0.0116(11) -0.0028(12)
S1 0.0470(5) 0.0794(6) 0.0606(6) -0.0280(4) 0.0137(4) -0.0014(5)
Cu1 0.0292(3) 0.0476(3) 0.0367(3) -0.0070(2) 0.00682(19) -0.0010(2)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
N1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 N1 . . 106.4(3) ?
C3 C2 H2A . . 126.8 ?
N1 C2 H2A . . 126.8 ?
C2 C3 N2 . . 109.6(3) ?
C2 C3 H3A . . 125.2 ?
N2 C3 H3A . . 125.2 ?
N2 C4 N1 . . 112.4(3) ?
N2 C4 H4A . . 123.8 ?
N1 C4 H4A . . 123.8 ?
N3 C5 S1 . . 178.8(3) yes
C4 N1 C2 . . 107.1(3) ?
C4 N1 C1 . . 127.0(3) ?
C2 N1 C1 . . 125.9(3) ?
C4 N2 C3 . . 104.5(2) ?
C4 N2 Cu1 . . 127.0(2) yes
C3 N2 Cu1 . . 128.4(2) yes
C5 N3 Cu1 . . 167.8(2) yes
N3 Cu1 N3 3_665 . 180.00(12) ?
N3 Cu1 N2 3_665 . 90.12(10) yes
N3 Cu1 N2 . . 89.88(10) yes
N3 Cu1 N2 3_665 3_665 89.88(10) ?
N3 Cu1 N2 . 3_665 90.12(10) ?
N2 Cu1 N2 . 3_665 180.00(5) ?
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
C1 N1 . 1.467(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.354(4) ?
C2 N1 . 1.369(4) ?
C2 H2A . 0.9300 ?
C3 N2 . 1.386(4) ?
C3 H3A . 0.9300 ?
C4 N2 . 1.324(4) ?
C4 N1 . 1.327(4) ?
C4 H4A . 0.9300 ?
C5 N3 . 1.154(4) yes
C5 S1 . 1.624(3) yes
N2 Cu1 . 2.013(2) yes
N3 Cu1 . 1.963(2) yes
Cu1 N3 3_665 1.963(2) ?
Cu1 N2 3_665 2.013(2) ?
Cu1 S1 1_455 3.2210(10) yes
Cu1 S1 3_765 3.2210(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4A N3 0.93 2.52 2.959(4) 109 yes
