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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/1/51/24/1512438.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_1512438
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         'C24 H24 Ag2 N4 O4, 2(Cl O4)'
_chemical_formula_sum            'C24 H24 Ag2 Cl2 N4 O12'
_chemical_formula_weight         847.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.2300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7876(4)
_cell_length_b                   16.5319(8)
_cell_length_c                   11.0007(6)
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.24
_cell_volume                     1397.93(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6916
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.7766
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0172(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²+1.3588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2287
_reflns_number_total             2460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-38-45-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 1.00709(4) 0.386204(19) 0.82162(2) 0.05310(17) Uani 1 1 d .
C1 C 0.6388(5) 0.7186(2) 0.1485(4) 0.0564(9) Uani 1 1 d .
H1A H 0.5918 0.7108 0.0622 0.068 Uiso 1 1 calc R
H1B H 0.7160 0.7650 0.1567 0.068 Uiso 1 1 calc R
C2 C 0.4949(6) 0.7294(3) 0.2243(4) 0.0605(10) Uani 1 1 d .
H2A H 0.4950 0.7840 0.2568 0.073 Uiso 1 1 calc R
H2B H 0.3822 0.7185 0.1753 0.073 Uiso 1 1 calc R
C3 C 0.6658(4) 0.62561(19) 0.2962(3) 0.0400(7) Uani 1 1 d .
C4 C 0.7193(4) 0.5577(2) 0.3808(3) 0.0392(7) Uani 1 1 d .
C5 C 0.7894(4) 0.4879(2) 0.3402(3) 0.0423(7) Uani 1 1 d .
H5 H 0.8092 0.4845 0.2592 0.051 Uiso 1 1 calc R
C6 C 0.8305(5) 0.4230(2) 0.4191(3) 0.0454(8) Uani 1 1 d .
H6 H 0.8753 0.3757 0.3907 0.055 Uiso 1 1 calc R
C7 C 0.8046(4) 0.4285(2) 0.5402(3) 0.0430(7) Uani 1 1 d .
H7 H 0.8309 0.3847 0.5930 0.052 Uiso 1 1 calc R
C8 C 0.7398(4) 0.49916(19) 0.5834(3) 0.0371(6) Uani 1 1 d .
C9 C 0.6923(4) 0.5633(2) 0.5028(3) 0.0396(7) Uani 1 1 d .
H9 H 0.6429 0.6097 0.5302 0.048 Uiso 1 1 calc R
C10 C 0.7141(4) 0.5069(2) 0.7129(3) 0.0393(7) Uani 1 1 d .
C11 C 0.7125(6) 0.4919(3) 0.9129(3) 0.0587(10) Uani 1 1 d .
H11A H 0.8063 0.5052 0.9790 0.070 Uiso 1 1 calc R
H11B H 0.6386 0.4514 0.9422 0.070 Uiso 1 1 calc R
C12 C 0.6088(6) 0.5665(3) 0.8681(3) 0.0646(11) Uani 1 1 d .
H12A H 0.4910 0.5630 0.8858 0.077 Uiso 1 1 calc R
H12B H 0.6634 0.6149 0.9064 0.077 Uiso 1 1 calc R
Cl1 Cl 0.92995(13) 0.19372(5) 0.60296(8) 0.0533(3) Uani 1 1 d .
N1 N 0.7306(4) 0.64542(18) 0.2012(3) 0.0450(6) Uani 1 1 d .
N2 N 0.7810(4) 0.46277(17) 0.8041(2) 0.0436(6) Uani 1 1 d .
O1 O 0.9342(7) 0.2382(3) 0.7089(4) 0.1176(16) Uani 1 1 d .
O2 O 0.7561(9) 0.1949(4) 0.5466(7) 0.202(4) Uani 1 1 d .
O3 O 1.0295(12) 0.2291(4) 0.5275(7) 0.208(4) Uani 1 1 d .
O4 O 0.9785(7) 0.1130(2) 0.6265(6) 0.1080(15) Uani 1 1 d .
O5 O 0.6097(3) 0.56705(16) 0.7363(2) 0.0520(6) Uani 1 1 d .
O6 O 0.5347(3) 0.67071(17) 0.3232(2) 0.0524(6) 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'
Cl Cl 0.1484 0.1585 '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_3
N2 Ag1 N1 155.05(11) 3_766
N1 C1 C2 103.7(3) .
N1 C1 H1A 111.0 .
C2 C1 H1A 111.0 .
N1 C1 H1B 111.0 .
C2 C1 H1B 111.0 .
H1A C1 H1B 109.0 .
O6 C2 C1 104.2(3) .
O6 C2 H2A 110.9 .
C1 C2 H2A 110.9 .
O6 C2 H2B 110.9 .
C1 C2 H2B 110.9 .
H2A C2 H2B 108.9 .
N1 C3 O6 117.2(3) .
N1 C3 C4 127.1(3) .
O6 C3 C4 115.7(3) .
C5 C4 C9 119.7(3) .
C5 C4 C3 121.2(3) .
C9 C4 C3 119.0(3) .
C4 C5 C6 120.5(3) .
C4 C5 H5 119.7 .
C6 C5 H5 119.7 .
C7 C6 C5 119.9(3) .
C7 C6 H6 120.1 .
C5 C6 H6 120.1 .
C6 C7 C8 120.3(3) .
C6 C7 H7 119.9 .
C8 C7 H7 119.9 .
C7 C8 C9 119.8(3) .
C7 C8 C10 121.1(3) .
C9 C8 C10 119.0(3) .
C8 C9 C4 119.7(3) .
C8 C9 H9 120.1 .
C4 C9 H9 120.1 .
N2 C10 O5 117.1(3) .
N2 C10 C8 127.3(3) .
O5 C10 C8 115.6(3) .
N2 C11 C12 104.2(3) .
N2 C11 H11A 110.9 .
C12 C11 H11A 110.9 .
N2 C11 H11B 110.9 .
C12 C11 H11B 110.9 .
H11A C11 H11B 108.9 .
O5 C12 C11 104.1(3) .
O5 C12 H12A 110.9 .
C11 C12 H12A 110.9 .
O5 C12 H12B 110.9 .
C11 C12 H12B 110.9 .
H12A C12 H12B 109.0 .
O3 Cl1 O1 110.5(4) .
O3 Cl1 O2 109.4(6) .
O1 Cl1 O2 105.0(4) .
O3 Cl1 O4 111.1(4) .
O1 Cl1 O4 112.6(3) .
O2 Cl1 O4 108.0(4) .
C3 N1 C1 107.6(3) .
C3 N1 Ag1 122.6(2) 3_766
C1 N1 Ag1 124.1(2) 3_766
C10 N2 C11 107.3(3) .
C10 N2 Ag1 129.0(2) .
C11 N2 Ag1 121.3(2) .
C10 O5 C12 106.8(3) .
C3 O6 C2 106.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.152(3) .
Ag1 N1 2.162(3) 3_766
C1 N1 1.475(5) .
C1 C2 1.510(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O6 1.454(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N1 1.275(4) .
C3 O6 1.335(4) .
C3 C4 1.475(5) .
C4 C5 1.380(5) .
C4 C9 1.394(4) .
C5 C6 1.386(5) .
C5 H5 0.9300 .
C6 C7 1.382(5) .
C6 H6 0.9300 .
C7 C8 1.386(5) .
C7 H7 0.9300 .
C8 C9 1.394(5) .
C8 C10 1.475(4) .
C9 H9 0.9300 .
C10 N2 1.282(4) .
C10 O5 1.336(4) .
C11 N2 1.468(4) .
C11 C12 1.514(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O5 1.451(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
Cl1 O3 1.356(5) .
Cl1 O1 1.374(4) .
Cl1 O2 1.396(5) .
Cl1 O4 1.399(4) .
N1 Ag1 2.162(3) 3_766
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
N1 C1 C2 O6 8.8(4) . .
N1 C3 C4 C5 -29.6(5) . .
O6 C3 C4 C5 150.3(3) . .
N1 C3 C4 C9 152.8(3) . .
O6 C3 C4 C9 -27.3(4) . .
C9 C4 C5 C6 1.1(5) . .
C3 C4 C5 C6 -176.5(3) . .
C4 C5 C6 C7 -1.4(5) . .
C5 C6 C7 C8 -0.8(5) . .
C6 C7 C8 C9 3.2(5) . .
C6 C7 C8 C10 -178.9(3) . .
C7 C8 C9 C4 -3.5(5) . .
C10 C8 C9 C4 178.6(3) . .
C5 C4 C9 C8 1.4(5) . .
C3 C4 C9 C8 179.0(3) . .
C7 C8 C10 N2 17.6(5) . .
C9 C8 C10 N2 -164.4(3) . .
C7 C8 C10 O5 -162.6(3) . .
C9 C8 C10 O5 15.3(4) . .
N2 C11 C12 O5 6.9(4) . .
O6 C3 N1 C1 1.9(4) . .
C4 C3 N1 C1 -178.2(3) . .
O6 C3 N1 Ag1 156.1(2) . 3_766
C4 C3 N1 Ag1 -24.1(5) . 3_766
C2 C1 N1 C3 -6.8(4) . .
C2 C1 N1 Ag1 -160.5(3) . 3_766
O5 C10 N2 C11 2.3(4) . .
C8 C10 N2 C11 -178.0(3) . .
O5 C10 N2 Ag1 -159.6(2) . .
C8 C10 N2 Ag1 20.1(5) . .
C12 C11 N2 C10 -5.8(4) . .
C12 C11 N2 Ag1 157.8(3) . .
N1 Ag1 N2 C10 40.3(5) 3_766 .
N1 Ag1 N2 C11 -119.4(3) 3_766 .
N2 C10 O5 C12 2.5(4) . .
C8 C10 O5 C12 -177.3(3) . .
C11 C12 O5 C10 -5.8(4) . .
N1 C3 O6 C2 4.1(4) . .
C4 C3 O6 C2 -175.8(3) . .
C1 C2 O6 C3 -8.0(4) . .
