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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512441.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_1512441
loop_
_publ_author_name
'Yue Zhao'
'Ling-Ling Zhai'
'Gao-Chao Lv'
'Xin Zhou'
'Wei-Yin Sun'
_publ_section_title
;
 Silver(I) complexes with oxazoline-containing bidentate ligands:
 Syntheses, structures and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              38
_journal_page_last               45
_journal_paper_doi               10.1016/j.ica.2012.06.035
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C26 H30 Ag2 N4 O10 S2, 2(C H4 O)'
_chemical_formula_sum            'C28 H38 Ag2 N4 O12 S2'
_chemical_formula_weight         902.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.500(2)
_cell_length_b                   8.5536(12)
_cell_length_c                   25.822(3)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.63
_cell_volume                     3423.5(8)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15727
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1456P)²+66.0897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3088
_refine_ls_wR_factor_ref         0.3135
_reflns_number_gt                2638
_reflns_number_total             3009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-38-45-5.cif
_cod_data_source_block           5
_cod_database_code               1512441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Ag1 Ag 0.50061(5) 0.48917(11) 0.84587(4) 0.0469(4) Uani 1 1 d .
C1 C 0.3430(7) 0.3467(13) 1.0009(3) 0.034(2) Uani 1 1 d .
H1 H 0.3209 0.2457 1.0019 0.041 Uiso 1 1 calc R
C2 C 0.3596(6) 0.4152(12) 0.9539(4) 0.030(2) Uani 1 1 d .
C3 C 0.3895(7) 0.5686(13) 0.9526(4) 0.036(2) Uani 1 1 d .
H3 H 0.4007 0.6177 0.9211 0.043 Uiso 1 1 calc R
C4 C 0.4023(8) 0.6453(14) 0.9980(3) 0.040(3) Uani 1 1 d .
H4 H 0.4214 0.7484 0.9970 0.048 Uiso 1 1 calc R
C5 C 0.3880(7) 0.5770(13) 1.0450(4) 0.038(2) Uani 1 1 d .
H5 H 0.3981 0.6319 1.0755 0.045 Uiso 1 1 calc R
C6 C 0.3584(6) 0.4244(13) 1.0463(3) 0.033(2) Uani 1 1 d .
C7 C 0.3465(6) 0.3465(11) 1.0972(4) 0.032(2) Uani 1 1 d .
C8 C 0.3493(8) 0.2678(14) 1.1792(4) 0.045(3) Uani 1 1 d .
H8A H 0.3177 0.3244 1.2057 0.054 Uiso 1 1 calc R
H8B H 0.3953 0.2084 1.1955 0.054 Uiso 1 1 calc R
C9 C 0.2900(9) 0.1624(16) 1.1482(4) 0.052(3) Uani 1 1 d .
H9A H 0.3132 0.0573 1.1461 0.062 Uiso 1 1 calc R
H9B H 0.2331 0.1579 1.1638 0.062 Uiso 1 1 calc R
C10 C 0.3492(6) 0.3284(11) 0.9052(3) 0.029(2) Uani 1 1 d .
C11 C 0.3531(7) 0.2369(14) 0.8248(4) 0.043(3) Uani 1 1 d .
H11A H 0.3993 0.1759 0.8095 0.052 Uiso 1 1 calc R
H11B H 0.3213 0.2890 0.7974 0.052 Uiso 1 1 calc R
C12 C 0.2933(8) 0.1334(16) 0.8573(4) 0.049(3) Uani 1 1 d .
H12A H 0.2364 0.1267 0.8419 0.059 Uiso 1 1 calc R
H12B H 0.3168 0.0288 0.8610 0.059 Uiso 1 1 calc R
C13 C 0.6115(6) 0.1544(11) 0.7636(3) 0.029(2) Uani 1 1 d .
H13A H 0.6655 0.1048 0.7556 0.044 Uiso 1 1 calc R
H13B H 0.5648 0.0871 0.7536 0.044 Uiso 1 1 calc R
H13C H 0.6084 0.1746 0.8001 0.044 Uiso 1 1 calc R
C14 C 0.4960(14) 0.494(3) 0.5766(10) 0.154(16) Uani 1 1 d D
H14A H 0.5498 0.5408 0.5664 0.231 Uiso 1 1 calc R
H14B H 0.4492 0.5484 0.5602 0.231 Uiso 1 1 calc R
H14C H 0.4953 0.3863 0.5663 0.231 Uiso 1 1 calc R
N1 N 0.3841(5) 0.3766(11) 1.1389(3) 0.0337(19) Uani 1 1 d .
N2 N 0.3874(5) 0.3517(10) 0.8629(3) 0.0337(19) Uani 1 1 d .
O1 O 0.2859(5) 0.2332(10) 1.0972(3) 0.047(2) Uani 1 1 d .
O2 O 0.2902(5) 0.2133(10) 0.9071(3) 0.046(2) Uani 1 1 d .
O3 O 0.5300(7) 0.3796(12) 0.7571(4) 0.074 Uani 1 1 d U
O4 O 0.6813(7) 0.4011(13) 0.7394(4) 0.079(3) Uani 1 1 d .
O5 O 0.5848(7) 0.2749(13) 0.6790(3) 0.075(3) Uani 1 1 d .
O6 O 0.4877(11) 0.5036(18) 0.6264(9) 0.135(7) Uani 1 1 d D
H6A H 0.5339 0.4634 0.6407 0.162 Uiso 1 1 d RD
S1 S 0.6047(2) 0.3128(4) 0.73318(11) 0.0483(8) 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'
Ag Ag -0.8971 1.1015 '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'
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
N2 Ag1 N1 157.8(3) . 5_667
N2 Ag1 O3 97.4(3) . .
N1 Ag1 O3 102.3(3) 5_667 .
C6 C1 C2 121.2(10) . .
C6 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C1 C2 C3 119.1(9) . .
C1 C2 C10 121.4(9) . .
C3 C2 C10 119.4(9) . .
C4 C3 C2 118.9(9) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 122.5(11) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C4 C5 C6 118.6(10) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C1 C6 C5 119.7(9) . .
C1 C6 C7 121.2(10) . .
C5 C6 C7 119.1(9) . .
N1 C7 O1 118.1(9) . .
N1 C7 C6 127.7(9) . .
O1 C7 C6 114.2(8) . .
N1 C8 C9 102.7(8) . .
N1 C8 H8A 111.2 . .
C9 C8 H8A 111.2 . .
N1 C8 H8B 111.2 . .
C9 C8 H8B 111.2 . .
H8A C8 H8B 109.1 . .
O1 C9 C8 105.0(9) . .
O1 C9 H9A 110.8 . .
C8 C9 H9A 110.8 . .
O1 C9 H9B 110.8 . .
C8 C9 H9B 110.8 . .
H9A C9 H9B 108.8 . .
N2 C10 O2 118.0(8) . .
N2 C10 C2 127.7(9) . .
O2 C10 C2 114.3(8) . .
N2 C11 C12 103.6(8) . .
N2 C11 H11A 111.0 . .
C12 C11 H11A 111.0 . .
N2 C11 H11B 111.0 . .
C12 C11 H11B 111.0 . .
H11A C11 H11B 109.0 . .
O2 C12 C11 103.5(9) . .
O2 C12 H12A 111.1 . .
C11 C12 H12A 111.1 . .
O2 C12 H12B 111.1 . .
C11 C12 H12B 111.1 . .
H12A C12 H12B 109.0 . .
S1 C13 H13A 109.5 . .
S1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
S1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O6 C14 H14A 109.5 . .
O6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 N1 C8 107.7(9) . .
C7 N1 Ag1 130.6(7) . 5_667
C8 N1 Ag1 120.1(6) . 5_667
C10 N2 C11 107.5(8) . .
C10 N2 Ag1 130.2(7) . .
C11 N2 Ag1 121.1(6) . .
C7 O1 C9 105.7(8) . .
C10 O2 C12 106.7(8) . .
S1 O3 Ag1 133.5(6) . .
C14 O6 H6A 108.1 . .
O4 S1 O3 114.5(7) . .
O4 S1 O5 113.7(7) . .
O3 S1 O5 109.2(6) . .
O4 S1 C13 110.3(6) . .
O3 S1 C13 100.6(6) . .
O5 S1 C13 107.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.157(8) .
Ag1 N1 2.161(9) 5_667
Ag1 O3 2.517(11) .
C1 C6 1.369(13) .
C1 C2 1.371(13) .
C1 H1 0.9300 .
C2 C3 1.393(15) .
C2 C10 1.470(13) .
C3 C4 1.358(14) .
C3 H3 0.9300 .
C4 C5 1.366(14) .
C4 H4 0.9300 .
C5 C6 1.384(16) .
C5 H5 0.9300 .
C6 C7 1.485(13) .
C7 N1 1.252(13) .
C7 O1 1.350(12) .
C8 N1 1.497(13) .
C8 C9 1.518(17) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O1 1.449(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.259(12) .
C10 O2 1.344(12) .
C11 N2 1.489(13) .
C11 C12 1.532(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O2 1.457(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 S1 1.569(10) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O6 1.30(3) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
N1 Ag1 2.161(9) 5_667
O3 S1 1.432(10) .
O4 S1 1.416(10) .
O5 S1 1.468(9) .
O6 H6A 0.8753 .
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_4
C6 C1 C2 C3 -2.4(17) . .
C6 C1 C2 C10 175.5(9) . .
C1 C2 C3 C4 0.6(16) . .
C10 C2 C3 C4 -177.3(10) . .
C2 C3 C4 C5 1.0(19) . .
C3 C4 C5 C6 -0.9(19) . .
C2 C1 C6 C5 2.5(17) . .
C2 C1 C6 C7 -175.5(9) . .
C4 C5 C6 C1 -0.8(16) . .
C4 C5 C6 C7 177.3(10) . .
C1 C6 C7 N1 152.7(11) . .
C5 C6 C7 N1 -25.4(16) . .
C1 C6 C7 O1 -29.1(14) . .
C5 C6 C7 O1 152.8(10) . .
N1 C8 C9 O1 -8.6(13) . .
C1 C2 C10 N2 -153.6(11) . .
C3 C2 C10 N2 24.3(16) . .
C1 C2 C10 O2 27.7(14) . .
C3 C2 C10 O2 -154.4(9) . .
N2 C11 C12 O2 8.2(12) . .
O1 C7 N1 C8 1.1(13) . .
C6 C7 N1 C8 179.3(10) . .
O1 C7 N1 Ag1 166.3(7) . 5_667
C6 C7 N1 Ag1 -15.5(17) . 5_667
C9 C8 N1 C7 4.9(13) . .
C9 C8 N1 Ag1 -162.1(8) . 5_667
O2 C10 N2 C11 0.3(13) . .
C2 C10 N2 C11 -178.3(10) . .
O2 C10 N2 Ag1 -166.9(7) . .
C2 C10 N2 Ag1 14.4(16) . .
C12 C11 N2 C10 -5.5(12) . .
C12 C11 N2 Ag1 163.1(8) . .
N1 Ag1 N2 C10 12.7(15) 5_667 .
O3 Ag1 N2 C10 165.4(9) . .
N1 Ag1 N2 C11 -153.1(9) 5_667 .
O3 Ag1 N2 C11 -0.4(8) . .
N1 C7 O1 C9 -7.0(13) . .
C6 C7 O1 C9 174.6(9) . .
C8 C9 O1 C7 9.3(13) . .
N2 C10 O2 C12 5.4(13) . .
C2 C10 O2 C12 -175.8(9) . .
C11 C12 O2 C10 -8.2(12) . .
N2 Ag1 O3 S1 -127.6(9) . .
N1 Ag1 O3 S1 42.2(9) 5_667 .
Ag1 O3 S1 O4 -48.6(11) . .
Ag1 O3 S1 O5 -177.5(8) . .
Ag1 O3 S1 C13 69.7(9) . .
