#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314418.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_4314418
loop_
_publ_author_name
'Chong-Qing Wan'
'Liang Zhao'
'Thomas C. W. Mak'
_publ_section_title
;
 Dipyrazinyl Sulfoxide Complexes of Silver(I), Zinc(II), and Cadmium(II):
 Ligation Modes and Anion Tuning
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              97
_journal_page_last               107
_journal_paper_doi               10.1021/ic901521j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C8 H16 N6 O12 S Zn'
_chemical_formula_weight         485.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.8270(10)
_cell_angle_beta                 75.4280(10)
_cell_angle_gamma                81.3420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9654(3)
_cell_length_b                   8.2715(3)
_cell_length_c                   14.0482(5)
_cell_measurement_temperature    296(2)
_cell_volume                     885.01(6)
_computing_cell_refinement       'Kappa APEX II CCD diffractometer'
_computing_data_collection       'Kappa APEX II CCD diffractometer'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15468
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.712543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0268
_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)+(0.0412P)²+0.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                4683
_reflns_number_total             5153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901521j_si_002_6.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.03718(8) Uani 1 2 d S . .
Zn2 Zn 0.0000 1.0000 0.0000 0.02476(6) Uani 1 2 d S . .
S1 S 0.40415(4) 0.39891(4) 0.11346(2) 0.02385(8) Uani 1 1 d . . .
O1 O 0.52751(14) 0.52169(15) 0.09904(8) 0.0347(2) Uani 1 1 d . . .
N1 N 0.3938(2) 0.37879(18) 0.40081(10) 0.0361(3) Uani 1 1 d . . .
N2 N 0.26360(19) 0.22062(17) 0.27154(11) 0.0358(3) Uani 1 1 d . . .
N4 N 0.05726(16) 0.42768(15) 0.13673(10) 0.0290(2) Uani 1 1 d . . .
N3 N 0.02410(15) 0.75285(14) 0.06852(9) 0.0246(2) Uani 1 1 d . . .
C4 C 0.3037(2) 0.2525(2) 0.43066(12) 0.0402(4) Uani 1 1 d . . .
H4A H 0.2852 0.2155 0.4961 0.048 Uiso 1 1 calc R . .
C3 C 0.2373(3) 0.1757(2) 0.36664(13) 0.0423(4) Uani 1 1 d . . .
H3A H 0.1726 0.0903 0.3906 0.051 Uiso 1 1 calc R . .
C2 C 0.35346(18) 0.34590(17) 0.24348(10) 0.0262(3) Uani 1 1 d . . .
C1 C 0.4188(2) 0.42685(19) 0.30563(11) 0.0306(3) Uani 1 1 d . . .
H1A H 0.4801 0.5145 0.2816 0.037 Uiso 1 1 calc R . .
C5 C 0.19203(16) 0.51201(16) 0.11156(9) 0.0222(2) Uani 1 1 d . . .
C8 C -0.09743(19) 0.50969(19) 0.13094(12) 0.0312(3) Uani 1 1 d . . .
H8A H -0.1965 0.4570 0.1502 0.037 Uiso 1 1 calc R . .
C7 C -0.11452(18) 0.67160(18) 0.09686(11) 0.0286(3) Uani 1 1 d . . .
H7A H -0.2246 0.7248 0.0937 0.034 Uiso 1 1 calc R . .
C6 C 0.17941(17) 0.67336(16) 0.07705(10) 0.0232(2) Uani 1 1 d . . .
H6A H 0.2784 0.7264 0.0598 0.028 Uiso 1 1 calc R . .
N5 N -0.1759(2) 1.0650(2) 0.33827(13) 0.0514(4) Uani 1 1 d . . .
O2 O -0.1296(3) 0.9408(3) 0.29030(17) 0.0933(7) Uani 1 1 d . . .
O3 O -0.2182(3) 1.1957(3) 0.29602(13) 0.0762(5) Uani 1 1 d . . .
O4 O -0.1763(3) 1.0592(2) 0.42670(12) 0.0716(5) Uani 1 1 d . . .
O1W O 0.4185(3) 0.72843(19) 0.44326(10) 0.0609(4) Uani 1 1 d . . .
O2W O 0.7362(2) 0.4818(2) 0.39169(11) 0.0568(4) Uani 1 1 d . . .
O3W O -0.23489(15) 1.07659(15) 0.10334(9) 0.0358(2) Uani 1 1 d . . .
O4W O 0.14276(17) 1.08207(14) 0.08676(10) 0.0405(3) Uani 1 1 d . . .
H4WB H 0.0987 1.1690 0.1231 0.061 Uiso 1 1 d R . .
H3WB H -0.3269 1.0253 0.1049 0.061 Uiso 1 1 d R . .
H4WA H 0.2346 1.0241 0.1049 0.061 Uiso 1 1 d R . .
H3WA H -0.2249 1.0728 0.1651 0.061 Uiso 1 1 d R . .
H1WB H 0.3390 0.7974 0.4826 0.061 Uiso 1 1 d R . .
H1WA H 0.4505 0.7779 0.3840 0.061 Uiso 1 1 d R . .
H2WA H 0.7726 0.3879 0.3596 0.061 Uiso 1 1 d R . .
H2WB H 0.7812 0.4422 0.4435 0.061 Uiso 1 1 d R . .
N6 N 0.42638(18) 0.86331(18) 0.20699(10) 0.0357(3) Uani 1 1 d . . .
O5 O 0.53913(19) 0.8380(2) 0.25538(11) 0.0594(4) Uani 1 1 d . . .
O6 O 0.27847(18) 0.8277(2) 0.24171(11) 0.0535(4) Uani 1 1 d . . .
O7 O 0.46553(18) 0.92632(18) 0.12160(10) 0.0461(3) Uani 1 1 d . . .
O5W O 0.0100(3) 0.6467(3) 0.3722(3) 0.1265(12) Uani 1 1 d . . .
H5WB H -0.0494 0.6688 0.3259 0.190 Uiso 1 1 d R . .
H5WA H 0.1070 0.6836 0.3767 0.190 Uiso 1 1 d R . .
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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
O1W Zn1 O1W 180.00(7) 2_666 . ?
O1W Zn1 O2W 90.95(7) 2_666 2_666 ?
O1W Zn1 O2W 89.05(7) . 2_666 ?
O1W Zn1 O2W 89.05(7) 2_666 . ?
O1W Zn1 O2W 90.95(7) . . ?
O2W Zn1 O2W 180.000(1) 2_666 . ?
O1W Zn1 N1 88.56(6) 2_666 . ?
O1W Zn1 N1 91.44(6) . . ?
O2W Zn1 N1 92.58(6) 2_666 . ?
O2W Zn1 N1 87.42(6) . . ?
O1W Zn1 N1 91.44(6) 2_666 2_666 ?
O1W Zn1 N1 88.56(6) . 2_666 ?
O2W Zn1 N1 87.42(6) 2_666 2_666 ?
O2W Zn1 N1 92.58(6) . 2_666 ?
N1 Zn1 N1 180.0 . 2_666 ?
O4W Zn2 O4W 180.0 . 2_575 ?
O4W Zn2 O3W 90.55(5) . . ?
O4W Zn2 O3W 89.45(5) 2_575 . ?
O4W Zn2 O3W 89.45(5) . 2_575 ?
O4W Zn2 O3W 90.55(5) 2_575 2_575 ?
O3W Zn2 O3W 180.0 . 2_575 ?
O4W Zn2 N3 91.59(5) . . ?
O4W Zn2 N3 88.41(5) 2_575 . ?
O3W Zn2 N3 92.70(4) . . ?
O3W Zn2 N3 87.30(4) 2_575 . ?
O4W Zn2 N3 88.41(5) . 2_575 ?
O4W Zn2 N3 91.59(5) 2_575 2_575 ?
O3W Zn2 N3 87.30(4) . 2_575 ?
O3W Zn2 N3 92.70(4) 2_575 2_575 ?
N3 Zn2 N3 180.0 . 2_575 ?
O1 S1 C2 105.68(7) . . ?
O1 S1 C5 106.44(6) . . ?
C2 S1 C5 96.52(6) . . ?
C4 N1 C1 117.07(14) . . ?
C4 N1 Zn1 122.21(11) . . ?
C1 N1 Zn1 120.71(11) . . ?
C2 N2 C3 115.48(14) . . ?
C5 N4 C8 115.96(12) . . ?
C7 N3 C6 117.43(12) . . ?
C7 N3 Zn2 120.90(9) . . ?
C6 N3 Zn2 121.50(9) . . ?
N1 C4 C3 121.69(15) . . ?
N1 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
N2 C3 C4 121.82(15) . . ?
N2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
N2 C2 C1 124.16(13) . . ?
N2 C2 S1 116.10(11) . . ?
C1 C2 S1 119.56(11) . . ?
N1 C1 C2 119.75(14) . . ?
N1 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
N4 C5 C6 123.66(12) . . ?
N4 C5 S1 116.19(10) . . ?
C6 C5 S1 119.91(10) . . ?
N4 C8 C7 121.73(13) . . ?
N4 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
N3 C7 C8 121.39(13) . . ?
N3 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
N3 C6 C5 119.75(12) . . ?
N3 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
O2 N5 O3 118.7(2) . . ?
O2 N5 O4 120.2(2) . . ?
O3 N5 O4 121.1(2) . . ?
Zn1 O1W H1WB 118.9 . . ?
Zn1 O1W H1WA 132.4 . . ?
H1WB O1W H1WA 108.7 . . ?
Zn1 O2W H2WA 118.1 . . ?
Zn1 O2W H2WB 82.5 . . ?
H2WA O2W H2WB 93.0 . . ?
Zn2 O3W H3WB 117.3 . . ?
Zn2 O3W H3WA 114.2 . . ?
H3WB O3W H3WA 105.6 . . ?
Zn2 O4W H4WB 120.2 . . ?
Zn2 O4W H4WA 125.6 . . ?
H4WB O4W H4WA 112.1 . . ?
O6 N6 O5 120.81(15) . . ?
O6 N6 O7 120.13(15) . . ?
O5 N6 O7 119.06(14) . . ?
H5WB O5W H5WA 129.1 . . ?
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
Zn1 O1W 2.0734(15) 2_666 ?
Zn1 O1W 2.0734(15) . ?
Zn1 O2W 2.0940(15) 2_666 ?
Zn1 O2W 2.0940(15) . ?
Zn1 N1 2.1713(14) . ?
Zn1 N1 2.1713(14) 2_666 ?
Zn2 O4W 2.0712(11) . ?
Zn2 O4W 2.0712(11) 2_575 ?
Zn2 O3W 2.1023(12) . ?
Zn2 O3W 2.1023(12) 2_575 ?
Zn2 N3 2.1979(11) . ?
Zn2 N3 2.1979(11) 2_575 ?
S1 O1 1.4861(11) . ?
S1 C2 1.8048(14) . ?
S1 C5 1.8094(13) . ?
N1 C4 1.339(2) . ?
N1 C1 1.3409(19) . ?
N2 C2 1.3279(19) . ?
N2 C3 1.333(2) . ?
N4 C5 1.3276(17) . ?
N4 C8 1.3326(19) . ?
N3 C7 1.3389(17) . ?
N3 C6 1.3399(17) . ?
C4 C3 1.384(3) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
C2 C1 1.379(2) . ?
C1 H1A 0.9300 . ?
C5 C6 1.3843(18) . ?
C8 C7 1.388(2) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C6 H6A 0.9300 . ?
N5 O2 1.228(3) . ?
N5 O3 1.238(3) . ?
N5 O4 1.239(2) . ?
O1W H1WB 0.8906 . ?
O1W H1WA 0.8943 . ?
O2W H2WA 0.8988 . ?
O2W H2WB 0.9092 . ?
O3W H3WB 0.8953 . ?
O3W H3WA 0.8895 . ?
O4W H4WB 0.8881 . ?
O4W H4WA 0.8949 . ?
N6 O6 1.2276(19) . ?
N6 O5 1.2420(19) . ?
N6 O7 1.2560(18) . ?
O5W H5WB 0.8899 . ?
O5W H5WA 0.8900 . ?
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
O1W Zn1 N1 C4 43.16(15) 2_666 . . . ?
O1W Zn1 N1 C4 -136.84(15) . . . . ?
O2W Zn1 N1 C4 -47.73(15) 2_666 . . . ?
O2W Zn1 N1 C4 132.27(15) . . . . ?
N1 Zn1 N1 C4 68(100) 2_666 . . . ?
O1W Zn1 N1 C1 -135.78(14) 2_666 . . . ?
O1W Zn1 N1 C1 44.22(14) . . . . ?
O2W Zn1 N1 C1 133.33(14) 2_666 . . . ?
O2W Zn1 N1 C1 -46.67(14) . . . . ?
N1 Zn1 N1 C1 -111(100) 2_666 . . . ?
O4W Zn2 N3 C7 134.92(12) . . . . ?
O4W Zn2 N3 C7 -45.08(12) 2_575 . . . ?
O3W Zn2 N3 C7 44.30(12) . . . . ?
O3W Zn2 N3 C7 -135.70(12) 2_575 . . . ?
N3 Zn2 N3 C7 96(98) 2_575 . . . ?
O4W Zn2 N3 C6 -49.96(11) . . . . ?
O4W Zn2 N3 C6 130.04(11) 2_575 . . . ?
O3W Zn2 N3 C6 -140.58(11) . . . . ?
O3W Zn2 N3 C6 39.42(11) 2_575 . . . ?
N3 Zn2 N3 C6 -89(98) 2_575 . . . ?
C1 N1 C4 C3 -0.7(3) . . . . ?
Zn1 N1 C4 C3 -179.67(15) . . . . ?
C2 N2 C3 C4 -1.6(3) . . . . ?
N1 C4 C3 N2 1.8(3) . . . . ?
C3 N2 C2 C1 0.5(2) . . . . ?
C3 N2 C2 S1 175.63(13) . . . . ?
O1 S1 C2 N2 -171.02(12) . . . . ?
C5 S1 C2 N2 79.84(12) . . . . ?
O1 S1 C2 C1 4.34(14) . . . . ?
C5 S1 C2 C1 -104.80(12) . . . . ?
C4 N1 C1 C2 -0.4(2) . . . . ?
Zn1 N1 C1 C2 178.61(11) . . . . ?
N2 C2 C1 N1 0.5(2) . . . . ?
S1 C2 C1 N1 -174.47(12) . . . . ?
C8 N4 C5 C6 -2.7(2) . . . . ?
C8 N4 C5 S1 -177.08(11) . . . . ?
O1 S1 C5 N4 -171.03(11) . . . . ?
C2 S1 C5 N4 -62.53(12) . . . . ?
O1 S1 C5 C6 14.35(13) . . . . ?
C2 S1 C5 C6 122.85(11) . . . . ?
C5 N4 C8 C7 2.5(2) . . . . ?
C6 N3 C7 C8 -1.9(2) . . . . ?
Zn2 N3 C7 C8 173.38(12) . . . . ?
N4 C8 C7 N3 -0.2(2) . . . . ?
C7 N3 C6 C5 1.7(2) . . . . ?
Zn2 N3 C6 C5 -173.55(10) . . . . ?
N4 C5 C6 N3 0.6(2) . . . . ?
S1 C5 C6 N3 174.81(10) . . . . ?
