#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314417.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_4314417
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            'C10 H6 Ag F3 N4 O3 S'
_chemical_formula_weight         427.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.378(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6094(13)
_cell_length_b                   9.9233(10)
_cell_length_c                   21.372(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2662.4(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_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      273(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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9036
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.678888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+2.9906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2424
_reflns_number_total             3311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901521j_si_002_5.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4314417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.09818(3) 0.08488(3) 0.551959(15) 0.04586(13) Uani 1 1 d . . .
N1 N 0.1483(4) 0.3712(6) 0.7515(2) 0.0779(14) Uani 1 1 d . . .
N2 N 0.1233(2) 0.2064(3) 0.64581(15) 0.0372(7) Uani 1 1 d . . .
C1 C 0.1108(4) 0.4187(5) 0.6955(3) 0.0579(12) Uani 1 1 d . . .
H1A H 0.0924 0.5093 0.6913 0.069 Uiso 1 1 calc R . .
C2 C 0.0991(3) 0.3361(4) 0.64396(18) 0.0347(8) Uani 1 1 d . . .
C3 C 0.1598(4) 0.1584(5) 0.7020(2) 0.0540(11) Uani 1 1 d . . .
H3A H 0.1766 0.0674 0.7063 0.065 Uiso 1 1 calc R . .
C4 C 0.1729(5) 0.2407(7) 0.7533(2) 0.0778(17) Uani 1 1 d . . .
H4A H 0.2004 0.2037 0.7915 0.093 Uiso 1 1 calc R . .
S1 S 0.05333(7) 0.39727(9) 0.56636(5) 0.0363(2) Uani 1 1 d . . .
O1 O 0.0587(2) 0.5468(3) 0.56878(17) 0.0536(8) Uani 1 1 d . . .
N3 N -0.2640(2) 0.4237(3) 0.57271(16) 0.0363(7) Uani 1 1 d . . .
N4 N -0.1069(2) 0.2254(3) 0.57509(15) 0.0322(6) Uani 1 1 d . . .
C5 C -0.0852(3) 0.3554(3) 0.57265(17) 0.0297(7) Uani 1 1 d . . .
C6 C -0.1611(3) 0.4559(4) 0.57121(19) 0.0364(8) Uani 1 1 d . . .
H6A H -0.1408 0.5458 0.5692 0.044 Uiso 1 1 calc R . .
C7 C -0.2869(3) 0.2922(4) 0.57590(18) 0.0339(8) Uani 1 1 d . . .
H7A H -0.3574 0.2662 0.5774 0.041 Uiso 1 1 calc R . .
C8 C -0.2098(3) 0.1949(4) 0.57699(18) 0.0345(8) Uani 1 1 d . . .
H8A H -0.2296 0.1048 0.5791 0.041 Uiso 1 1 calc R . .
C9 C 0.0688(4) 0.1563(5) 0.3448(2) 0.0537(11) Uani 1 1 d . . .
C10 C 0.1045(3) 0.1403(4) 0.4150(2) 0.0394(9) Uani 1 1 d . . .
O2 O 0.0320(2) 0.1160(3) 0.44927(13) 0.0427(7) Uani 1 1 d . . .
O3 O 0.1997(3) 0.1492(5) 0.42936(18) 0.0760(11) Uani 1 1 d . . .
F1 F 0.0946(4) 0.2726(4) 0.32295(18) 0.1138(14) Uani 1 1 d . . .
F2 F 0.1130(5) 0.0677(5) 0.31154(18) 0.142(2) Uani 1 1 d . . .
F3 F -0.0342(3) 0.1466(6) 0.33026(16) 0.1147(15) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
O2 Ag1 N2 139.44(10) . . ?
O2 Ag1 N3 117.62(11) . 3_545 ?
N2 Ag1 N3 98.59(11) . 3_545 ?
O2 Ag1 O2 85.41(10) . 5_556 ?
N2 Ag1 O2 116.26(10) . 5_556 ?
N3 Ag1 O2 86.29(10) 3_545 5_556 ?
C4 N1 C1 115.6(5) . . ?
C2 N2 C3 115.7(4) . . ?
C2 N2 Ag1 117.7(3) . . ?
C3 N2 Ag1 126.6(3) . . ?
N1 C1 C2 120.9(5) . . ?
N1 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
N2 C2 C1 123.5(4) . . ?
N2 C2 S1 114.0(3) . . ?
C1 C2 S1 122.5(3) . . ?
N2 C3 C4 121.1(5) . . ?
N2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
N1 C4 C3 123.2(5) . . ?
N1 C4 H4A 118.4 . . ?
C3 C4 H4A 118.4 . . ?
O1 S1 C2 107.08(19) . . ?
O1 S1 C5 105.51(17) . . ?
C2 S1 C5 94.71(16) . . ?
C6 N3 C7 116.6(3) . . ?
C6 N3 Ag1 121.9(2) . 3_455 ?
C7 N3 Ag1 120.6(2) . 3_455 ?
C5 N4 C8 115.4(3) . . ?
N4 C5 C6 124.1(3) . . ?
N4 C5 S1 115.6(3) . . ?
C6 C5 S1 120.2(3) . . ?
N3 C6 C5 119.8(3) . . ?
N3 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
N3 C7 C8 122.1(3) . . ?
N3 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
N4 C8 C7 121.9(3) . . ?
N4 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
F2 C9 F1 105.8(5) . . ?
F2 C9 F3 106.9(5) . . ?
F1 C9 F3 104.9(5) . . ?
F2 C9 C10 111.5(4) . . ?
F1 C9 C10 112.5(4) . . ?
F3 C9 C10 114.7(4) . . ?
O3 C10 O2 128.9(4) . . ?
O3 C10 C9 115.6(4) . . ?
O2 C10 C9 115.4(4) . . ?
C10 O2 Ag1 111.5(2) . . ?
C10 O2 Ag1 130.1(3) . 5_556 ?
Ag1 O2 Ag1 94.59(10) . 5_556 ?
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
Ag1 O2 2.294(3) . ?
Ag1 N2 2.336(3) . ?
Ag1 N3 2.373(3) 3_545 ?
Ag1 O2 2.580(3) 5_556 ?
N1 C4 1.332(8) . ?
N1 C1 1.332(7) . ?
N2 C2 1.323(5) . ?
N2 C3 1.333(5) . ?
C1 C2 1.370(6) . ?
C1 H1A 0.9300 . ?
C2 S1 1.809(4) . ?
C3 C4 1.366(7) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
S1 O1 1.486(3) . ?
S1 C5 1.813(3) . ?
N3 C6 1.339(5) . ?
N3 C7 1.339(5) . ?
N3 Ag1 2.373(3) 3_455 ?
N4 C5 1.320(4) . ?
N4 C8 1.336(5) . ?
C5 C6 1.380(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.369(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 F2 1.289(6) . ?
C9 F1 1.298(6) . ?
C9 F3 1.310(6) . ?
C9 C10 1.535(6) . ?
C10 O3 1.214(5) . ?
C10 O2 1.248(5) . ?
O2 Ag1 2.580(3) 5_556 ?
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
O2 Ag1 N2 C2 -4.3(3) . . . . ?
N3 Ag1 N2 C2 149.6(3) 3_545 . . . ?
O2 Ag1 N2 C2 -120.3(3) 5_556 . . . ?
O2 Ag1 N2 C3 175.6(3) . . . . ?
N3 Ag1 N2 C3 -30.6(4) 3_545 . . . ?
O2 Ag1 N2 C3 59.5(4) 5_556 . . . ?
C4 N1 C1 C2 0.1(8) . . . . ?
C3 N2 C2 C1 0.6(6) . . . . ?
Ag1 N2 C2 C1 -179.5(3) . . . . ?
C3 N2 C2 S1 178.5(3) . . . . ?
Ag1 N2 C2 S1 -1.7(3) . . . . ?
N1 C1 C2 N2 0.0(7) . . . . ?
N1 C1 C2 S1 -177.6(4) . . . . ?
C2 N2 C3 C4 -1.4(7) . . . . ?
Ag1 N2 C3 C4 178.7(4) . . . . ?
C1 N1 C4 C3 -1.0(9) . . . . ?
N2 C3 C4 N1 1.7(9) . . . . ?
N2 C2 S1 O1 -164.5(3) . . . . ?
C1 C2 S1 O1 13.3(4) . . . . ?
N2 C2 S1 C5 87.6(3) . . . . ?
C1 C2 S1 C5 -94.5(4) . . . . ?
C8 N4 C5 C6 -0.8(6) . . . . ?
C8 N4 C5 S1 -177.2(3) . . . . ?
O1 S1 C5 N4 -176.3(3) . . . . ?
C2 S1 C5 N4 -67.1(3) . . . . ?
O1 S1 C5 C6 7.2(4) . . . . ?
C2 S1 C5 C6 116.4(3) . . . . ?
C7 N3 C6 C5 0.3(6) . . . . ?
Ag1 N3 C6 C5 -168.7(3) 3_455 . . . ?
N4 C5 C6 N3 0.4(6) . . . . ?
S1 C5 C6 N3 176.7(3) . . . . ?
C6 N3 C7 C8 -0.6(6) . . . . ?
Ag1 N3 C7 C8 168.6(3) 3_455 . . . ?
C5 N4 C8 C7 0.5(6) . . . . ?
N3 C7 C8 N4 0.2(6) . . . . ?
F2 C9 C10 O3 58.5(7) . . . . ?
F1 C9 C10 O3 -60.1(6) . . . . ?
F3 C9 C10 O3 -179.9(5) . . . . ?
F2 C9 C10 O2 -119.4(5) . . . . ?
F1 C9 C10 O2 121.9(5) . . . . ?
F3 C9 C10 O2 2.2(7) . . . . ?
O3 C10 O2 Ag1 -0.3(6) . . . . ?
C9 C10 O2 Ag1 177.3(3) . . . . ?
O3 C10 O2 Ag1 -116.7(5) . . . 5_556 ?
C9 C10 O2 Ag1 61.0(5) . . . 5_556 ?
N2 Ag1 O2 C10 97.4(3) . . . . ?
N3 Ag1 O2 C10 -53.2(3) 3_545 . . . ?
O2 Ag1 O2 C10 -136.6(3) 5_556 . . . ?
N2 Ag1 O2 Ag1 -126.08(14) . . . 5_556 ?
N3 Ag1 O2 Ag1 83.39(12) 3_545 . . 5_556 ?
O2 Ag1 O2 Ag1 0.0 5_556 . . 5_556 ?
