#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/41/2234191.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_2234191
loop_
_publ_author_name
'Vidmar, Maja'
'Kobal, Tatjana'
'Kozlevčar, Bojan'
'Šegedin, Primož'
'Golobič, Amalija'
_publ_section_title
;
 Dichloridotetrakis(1H-1,2,4-triazole-κN⁴)copper(II)
;
_journal_coeditor_code           GK2463
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m375
_journal_page_last               m376
_journal_paper_doi               10.1107/S1600536812008872
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl2 (C2 H3 N3)4]'
_chemical_formula_moiety         'C8 H12 Cl2 Cu N12'
_chemical_formula_sum            'C8 H12 Cl2 Cu N12'
_chemical_formula_weight         410.75
_chemical_name_systematic
;
Dichloridotetrakis(1H-1,2,4-triazole-κN⁴)copper(II)
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_primary     direct
_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                   14.4471(3)
_cell_length_b                   14.4471(3)
_cell_length_c                   15.8181(3)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     3301.53(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR08 (Burla et al., 2007)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21092
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0247
_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)+(0.0335P)²+1.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                776
_reflns_number_total             952
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
TITL
CELL  0.71073  14.4471  14.4471  15.8181   90.000   90.000   90.000
ZERR    32.00   0.0003   0.0003   0.0003    0.000    0.000    0.000
LATT   2
SYMM  - X, 1/2 - Y,   Z
SYMM    X, - Y, 1/2 - Z
SYMM  1/2 - X,   Y, - Z
SYMM  1/4 - Y, 1/4 - X, 1/4 - Z
SYMM  3/4 + Y, 1/4 + X, 1/4 - Z
SYMM  1/4 + Y, 1/4 - X, 3/4 + Z
SYMM  1/4 - Y, 3/4 + X, 1/4 + Z
SFAC  C    H    N    CL   CU
UNIT  64   96   96   16   8
MERG   2
EXTI    0.00435
EQIV $1  x,y+1/2,-z
EQIV $2   -x,-y+1/2,z
EQIV $3   -y+1/4,-x+1/4,-z+1/4
EQIV $4   y-1/4,x+1/4,-z+1/4
HTAB   N2 Cl1_$1
MPLA   Cu1 N1_$4 N1_$2 N1 N1_$3
BIND   Cu1 Cl1
BIND   Cu1 Cl1_$2
FMAP   2
PLAN   25
SIZE     0.22   0.24   0.30
ACTA
BOND
BOND   $H
CONF
WGHT     0.03350     1.72040
L.S.  10
TEMP    21.00
FVAR     0.18487
CU1   5    0.000000    0.250000    0.125000    10.25000    0.03525    0.03525 =
        0.02475    0.00000    0.00000   -0.01284
CL1   4    0.138493    0.111507    0.125000    10.50000    0.03978    0.03978 =
        0.05623   -0.01066   -0.01066    0.00363
N1    3    0.074601    0.314105    0.035590    11.00000    0.03583    0.03249 =
        0.03048   -0.00163    0.00305   -0.00636
N3    3    0.160369    0.338280   -0.079993    11.00000    0.05500    0.05194 =
        0.03948    0.00455    0.01437    0.00143
N2    3    0.134287    0.419054   -0.043915    11.00000    0.04654    0.03864 =
        0.04571    0.01090    0.00715   -0.00595
C2    1    0.122904    0.277123   -0.029738    11.00000    0.05732    0.03696 =
        0.03618   -0.00213    0.01021   -0.00129
AFIX   43
H2A   2    0.128829    0.213669   -0.038025    11.00000   -1.20000
AFIX    0
C3    1    0.083998    0.404170    0.023893    11.00000    0.04099    0.03371 =
        0.04109    0.00186    0.00605   -0.00211
AFIX   43
H3    2    0.058900    0.449913    0.058327    11.00000   -1.20000
AFIX    0
H2    2    0.146027    0.466507   -0.067903    11.00000    0.05915
HKLF    4
END
;
_cod_data_source_file            gk2463.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2234191
_cod_database_fobs_code          2234191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'y+5/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-y-3/4, -x-1/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
'-y-1/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
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
_atom_site_symmetry_multiplicity
Cu Cu1 0.0000 0.2500 0.1250 0.03175(17) Uani d S 1 4
Cl Cl1 0.13849(3) 0.11151(3) 0.1250 0.0453(2) Uani d S 1 2
N N1 0.07460(8) 0.31410(8) 0.03559(8) 0.0329(3) Uani d . 1 1
N N3 0.16037(11) 0.33828(11) -0.07999(9) 0.0488(4) Uani d . 1 1
N N2 0.13429(10) 0.41905(11) -0.04391(10) 0.0436(4) Uani d . 1 1
C C2 0.12290(12) 0.27712(13) -0.02974(10) 0.0435(4) Uani d . 1 1
H H2A 0.1288 0.2137 -0.0380 0.052 Uiso calc R 1 1
C C3 0.08400(11) 0.40417(11) 0.02389(10) 0.0386(4) Uani d . 1 1
H H3 0.0589 0.4499 0.0583 0.046 Uiso calc R 1 1
H H2 0.1460(16) 0.4665(16) -0.0679(13) 0.059(6) Uiso d . 1 1
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
Cu1 0.03525(19) 0.03525(19) 0.0247(2) -0.01284(14) 0.000 0.000
Cl1 0.0398(2) 0.0398(2) 0.0562(4) 0.0036(2) -0.01066(18) -0.01066(18)
N1 0.0358(7) 0.0325(6) 0.0305(6) -0.0064(5) 0.0031(5) -0.0016(5)
N3 0.0550(9) 0.0519(9) 0.0395(8) 0.0014(7) 0.0144(7) 0.0045(7)
N2 0.0465(8) 0.0386(8) 0.0457(8) -0.0059(6) 0.0072(7) 0.0109(7)
C2 0.0573(11) 0.0370(8) 0.0362(8) -0.0013(8) 0.0102(8) -0.0021(7)
C3 0.0410(9) 0.0337(8) 0.0411(9) -0.0021(7) 0.0060(7) 0.0019(7)
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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N1 2 6_455 173.87(7)
N1 Cu1 N1 2 . 90.27(7)
N1 Cu1 N1 6_455 . 90.06(7)
N1 Cu1 N1 2 5 90.06(7)
N1 Cu1 N1 6_455 5 90.27(7)
N1 Cu1 N1 . 5 173.87(7)
N1 Cu1 Cl1 2 2 86.93(3)
N1 Cu1 Cl1 6_455 2 86.93(3)
N1 Cu1 Cl1 . 2 93.07(3)
N1 Cu1 Cl1 5 2 93.07(3)
N1 Cu1 Cl1 2 . 93.07(3)
N1 Cu1 Cl1 6_455 . 93.07(3)
N1 Cu1 Cl1 . . 86.93(3)
N1 Cu1 Cl1 5 . 86.93(3)
Cl1 Cu1 Cl1 2 . 180.0
C3 N1 C2 . . 103.20(13)
C3 N1 Cu1 . . 127.51(10)
C2 N1 Cu1 . . 129.20(11)
C2 N3 N2 . . 102.21(13)
C3 N2 N3 . . 110.94(14)
C3 N2 H2 . . 130.1(16)
N3 N2 H2 . . 118.6(15)
N3 C2 N1 . . 114.23(15)
N3 C2 H2A . . 122.9
N1 C2 H2A . . 122.9
N2 C3 N1 . . 109.42(14)
N2 C3 H3 . . 125.3
N1 C3 H3 . . 125.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 2.0049(12) y
Cu1 Cl1 2.8296(6) y
N1 C3 1.321(2) ?
N1 C2 1.357(2) ?
N3 C2 1.306(2) ?
N3 N2 1.353(2) ?
N2 C3 1.313(2) ?
N2 H2 0.80(2) ?
C2 H2A 0.9300 ?
C3 H3 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 Cl1 18_565 0.80(2) 2.28(2) 3.0626(16) 164(2)
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_site_symmetry_1
_geom_torsion
N1 Cu1 N1 C3 2 120.99(15)
N1 Cu1 N1 C3 6_455 -52.88(12)
Cl1 Cu1 N1 C3 2 34.05(13)
Cl1 Cu1 N1 C3 . -145.95(13)
N1 Cu1 N1 C2 2 -54.89(12)
N1 Cu1 N1 C2 6_455 131.24(15)
Cl1 Cu1 N1 C2 2 -141.83(13)
Cl1 Cu1 N1 C2 . 38.17(13)
C2 N3 N2 C3 . -0.10(19)
N2 N3 C2 N1 . 0.2(2)
C3 N1 C2 N3 . -0.22(19)
Cu1 N1 C2 N3 . 176.42(12)
N3 N2 C3 N1 . 0.0(2)
C2 N1 C3 N2 . 0.14(18)
Cu1 N1 C3 N2 . -176.58(11)
