#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102580.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_8102580
loop_
_publ_author_name
'Yu-Fang Shi'
'Cheng-Qi Liu'
'Ming-Gen Zhao'
_publ_section_title
;
 Crystal structure of
 bis[2-(1H-1,2,4-triazol-1-yl-kN4)pyrazine-kN4]di(thiocyanato-kN)zinc(II),
 Zn(C6H5N5)2(NCS)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              81
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C14 H10 N12 S2 Zn'
_chemical_formula_weight         475.83
_chemical_name_systematic
; 
Poly[bis(2-(1H-1,2,4-triazol-1-yl-κN⁴)-
pyrazine-κN⁴)di(thiocyanato-κN)zincII]
;
_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'
_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                 95.697(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0415(13)
_cell_length_b                   10.7965(19)
_cell_length_c                   13.725(2)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2275
_cell_measurement_theta_min      2.4045
_cell_volume                     1038.3(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5927
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8057
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0559
_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)+(0.1239P)²+0.5014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                1925
_reflns_number_total             2250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2798.cff
_cod_data_source_block           2
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               8102580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8970(5) 0.9058(3) 0.2079(2) 0.0305(7) Uani 1 4 e d . . .
H1 H 0.9970 0.9472 0.2433 0.037 Uiso 1 4 e calc R . .
C2 C 0.7084(6) 0.8332(4) 0.0954(3) 0.0434(9) Uani 1 4 e d . . .
H2 H 0.6526 0.8160 0.0326 0.052 Uiso 1 4 e calc R . .
C3 C 0.6421(5) 0.7084(3) 0.3696(2) 0.0323(7) Uani 1 4 e d . . .
H3 H 0.5732 0.6631 0.3204 0.039 Uiso 1 4 e calc R . .
C4 C 0.7514(5) 0.8086(3) 0.3455(2) 0.0281(7) Uani 1 4 e d . . .
C5 C 0.8340(6) 0.8491(3) 0.5032(2) 0.0383(8) Uani 1 4 e d . . .
H5 H 0.8963 0.8979 0.5523 0.046 Uiso 1 4 e calc R . .
C6 C 0.7309(5) 0.7492(3) 0.5296(2) 0.0354(8) Uani 1 4 e d . . .
H6 H 0.7275 0.7313 0.5957 0.042 Uiso 1 4 e calc R . .
C7 C 0.1798(5) 0.5544(3) 0.3254(3) 0.0322(7) Uani 1 4 e d . . .
N1 N 0.6357(4) 0.6772(2) 0.46301(19) 0.0299(6) Uani 1 4 e d . . .
N2 N 0.8487(4) 0.8793(3) 0.4103(2) 0.0358(7) Uani 1 4 e d . . .
N3 N 0.6422(5) 0.7869(3) 0.1735(2) 0.0448(8) Uani 1 4 e d . . .
N4 N 0.8612(4) 0.9069(3) 0.1117(2) 0.0310(6) Uani 1 4 e d . . .
N5 N 0.7673(4) 0.8360(2) 0.24624(19) 0.0300(6) Uani 1 4 e d . . .
N6 N 0.2756(5) 0.5385(3) 0.3976(2) 0.0355(7) Uani 1 4 e d . . .
S1 S 0.0486(2) 0.57506(13) 0.22301(9) 0.0687(4) Uani 1 4 e d . . .
Zn1 Zn 0.5000 0.5000 0.5000 0.0331(3) Uani 1 2 a d S . .
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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 C1 N5 109.3(3) . . ?
N4 C1 H1 125.4 . . ?
N5 C1 H1 125.4 . . ?
N3 C2 N4 115.9(3) . . ?
N3 C2 H2 122.1 . . ?
N4 C2 H2 122.1 . . ?
N1 C3 C4 120.0(3) . . ?
N1 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N2 C4 C3 123.9(3) . . ?
N2 C4 N5 116.5(3) . . ?
C3 C4 N5 119.6(3) . . ?
N2 C5 C6 122.7(3) . . ?
N2 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N6 C7 S1 178.9(3) . . ?
C6 N1 C3 116.8(3) . . ?
C6 N1 Zn1 123.1(2) . . ?
C3 N1 Zn1 119.7(2) . . ?
C4 N2 C5 115.0(3) . . ?
C2 N3 N5 101.1(3) . . ?
C1 N4 C2 103.4(3) . . ?
C1 N4 Zn1 131.5(2) . 2_655 ?
C2 N4 Zn1 125.1(2) . 2_655 ?
C1 N5 N3 110.3(3) . . ?
C1 N5 C4 128.6(3) . . ?
N3 N5 C4 121.0(3) . . ?
C7 N6 Zn1 164.4(3) . . ?
N6 Zn1 N6 180.0 3_666 . ?
N6 Zn1 N4 88.86(12) 3_666 4_576 ?
N6 Zn1 N4 91.14(12) . 4_576 y
N6 Zn1 N4 91.14(12) 3_666 2_645 ?
N6 Zn1 N4 88.86(12) . 2_645 y
N4 Zn1 N4 180.000(1) 4_576 2_645 ?
N6 Zn1 N1 89.33(12) 3_666 3_666 ?
N6 Zn1 N1 90.67(12) . 3_666 y
N4 Zn1 N1 90.21(10) 4_576 3_666 ?
N4 Zn1 N1 89.79(10) 2_645 3_666 ?
N6 Zn1 N1 90.67(12) 3_666 . ?
N6 Zn1 N1 89.33(12) . . y
N4 Zn1 N1 89.79(10) 4_576 . y
N4 Zn1 N1 90.21(10) 2_645 . y
N1 Zn1 N1 180.0 3_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N4 1.320(4) . ?
C1 N5 1.332(4) . ?
C1 H1 0.9300 . ?
C2 N3 1.309(5) . ?
C2 N4 1.339(5) . ?
C2 H2 0.9300 . ?
C3 N1 1.331(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 N2 1.312(4) . ?
C4 N5 1.410(4) . ?
C5 N2 1.330(5) . ?
C5 C6 1.369(5) . ?
C5 H5 0.9300 . ?
C6 N1 1.330(4) . ?
C6 H6 0.9300 . ?
C7 N6 1.154(5) . ?
C7 S1 1.619(4) . ?
N1 Zn1 2.219(3) . y
N3 N5 1.371(4) . ?
N4 Zn1 2.147(3) 2_655 ?
N6 Zn1 2.051(3) . y
Zn1 N6 2.051(3) 3_666 ?
Zn1 N4 2.147(3) 4_576 y
Zn1 N4 2.147(3) 2_645 ?
Zn1 N1 2.219(3) 3_666 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 N2 -1.8(5) . . . . ?
N1 C3 C4 N5 175.9(3) . . . . ?
N2 C5 C6 N1 -1.3(6) . . . . ?
C5 C6 N1 C3 -1.4(5) . . . . ?
C5 C6 N1 Zn1 171.2(3) . . . . ?
C4 C3 N1 C6 2.8(5) . . . . ?
C4 C3 N1 Zn1 -170.1(2) . . . . ?
C3 C4 N2 C5 -0.8(5) . . . . ?
N5 C4 N2 C5 -178.5(3) . . . . ?
C6 C5 N2 C4 2.3(6) . . . . ?
N4 C2 N3 N5 -0.4(5) . . . . ?
N5 C1 N4 C2 -1.2(4) . . . . ?
N5 C1 N4 Zn1 178.4(2) . . . 2_655 ?
N3 C2 N4 C1 1.0(5) . . . . ?
N3 C2 N4 Zn1 -178.7(3) . . . 2_655 ?
N4 C1 N5 N3 1.1(4) . . . . ?
N4 C1 N5 C4 179.6(3) . . . . ?
C2 N3 N5 C1 -0.4(4) . . . . ?
C2 N3 N5 C4 -179.1(3) . . . . ?
N2 C4 N5 C1 15.9(5) . . . . ?
C3 C4 N5 C1 -161.9(3) . . . . ?
N2 C4 N5 N3 -165.7(3) . . . . ?
C3 C4 N5 N3 16.4(5) . . . . ?
S1 C7 N6 Zn1 17(19) . . . . ?
C7 N6 Zn1 N6 -176(100) . . . 3_666 ?
C7 N6 Zn1 N4 161.5(12) . . . 4_576 ?
C7 N6 Zn1 N4 -18.5(12) . . . 2_645 ?
C7 N6 Zn1 N1 -108.3(12) . . . 3_666 ?
C7 N6 Zn1 N1 71.7(12) . . . . ?
C6 N1 Zn1 N6 -37.9(3) . . . 3_666 ?
C3 N1 Zn1 N6 134.5(3) . . . 3_666 ?
C6 N1 Zn1 N6 142.1(3) . . . . ?
C3 N1 Zn1 N6 -45.5(3) . . . . ?
C6 N1 Zn1 N4 50.9(3) . . . 4_576 ?
C3 N1 Zn1 N4 -136.7(3) . . . 4_576 ?
C6 N1 Zn1 N4 -129.1(3) . . . 2_645 ?
C3 N1 Zn1 N4 43.3(3) . . . 2_645 ?
C6 N1 Zn1 N1 -48(100) . . . 3_666 ?
C3 N1 Zn1 N1 124(100) . . . 3_666 ?
