#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:23:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179893 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/89/7018966.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_7018966
loop_
_publ_author_name
'Zhao, Yue'
'Zhou, Xin'
'Okamura, Taka-aki'
'Chen, Min'
'Lu, Yi'
'Sun, Wei-Yin'
'Yu, Jin-Quan'
_publ_section_title
;
 Silver supramolecule catalyzed multicomponent reactions under mild
 conditions
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5889
_journal_paper_doi               10.1039/c2dt30134b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C12 H12 Ag N3 O5 '
_chemical_formula_sum            'C12 H12 Ag N3 O5'
_chemical_formula_weight         386.12
_chemical_name_systematic
;
[Ag(OX3)(ONO2)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2010-04-13
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.12(2)
_cell_angle_beta                 88.459(17)
_cell_angle_gamma                75.42(2)
_cell_formula_units_Z            2
_cell_length_a                   7.100(4)
_cell_length_b                   8.900(5)
_cell_length_c                   11.174(5)
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     645.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR92 (Altomare et al., 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_source
;
MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6145
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.100
_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     190
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2659
_reflns_number_total             2936
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt30134b.txt
_cod_data_source_block           '[Ag(L)(ONO2)]'
_cod_database_code               7018966
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
Ag1 Ag 0.23221(2) 0.03102(2) 0.883021(16) 0.03221(8) Uani 1 1 d .
O1 O 0.1780(2) 0.5596(2) 0.68305(15) 0.0333(4) Uani 1 1 d .
O21 O 0.1767(3) -0.0572(2) 1.09968(17) 0.0383(4) Uani 1 1 d .
O22 O 0.4250(3) -0.2437(4) 1.0819(2) 0.0876(11) Uani 1 1 d .
O23 O 0.2986(3) -0.2729(3) 1.26089(18) 0.0530(5) Uani 1 1 d .
O4 O 0.5036(2) -0.2245(2) 0.60734(15) 0.0295(4) Uani 1 1 d .
N1 N 0.1837(3) 0.2933(2) 0.75734(17) 0.0265(4) Uani 1 1 d .
N2 N 0.3044(3) -0.1935(3) 1.14942(19) 0.0368(5) Uani 1 1 d .
N4 N 0.3876(2) -0.1289(2) 0.76502(17) 0.0247(4) Uani 1 1 d .
C1 C 0.0736(3) 0.4649(3) 0.89218(19) 0.0211(4) Uani 1 1 d .
C2 C -0.0168(3) 0.3580(3) 0.9796(2) 0.0238(4) Uani 1 1 d .
H1 H -0.0286 0.2607 0.9659 0.029 Uiso 1 1 calc R
C3 C -0.0893(3) 0.3933(3) 1.0866(2) 0.0251(4) Uani 1 1 d .
H2 H -0.1505 0.3198 1.1459 0.030 Uiso 1 1 calc R
C4 C 0.1741(3) -0.0639(3) 0.57543(19) 0.0212(4) Uani 1 1 d .
C5 C 0.0027(3) 0.0047(3) 0.6230(2) 0.0240(4) Uani 1 1 d .
H3 H 0.0038 0.0076 0.7073 0.029 Uiso 1 1 calc R
C6 C -0.1696(3) 0.0688(3) 0.5479(2) 0.0243(4) Uani 1 1 d .
H4 H -0.2857 0.1164 0.5807 0.029 Uiso 1 1 calc R
C11 C 0.1492(3) 0.4295(3) 0.77759(19) 0.0221(4) Uani 1 1 d .
C12 C 0.2458(4) 0.3225(3) 0.6261(2) 0.0322(5) Uani 1 1 d .
H5 H 0.1450 0.3147 0.5705 0.039 Uiso 1 1 calc R
H6 H 0.3697 0.2422 0.6236 0.039 Uiso 1 1 calc R
C13 C 0.2721(4) 0.4947(3) 0.5861(2) 0.0337(5) Uani 1 1 d .
H7 H 0.4120 0.4932 0.5847 0.040 Uiso 1 1 calc R
H8 H 0.2082 0.5606 0.5011 0.040 Uiso 1 1 calc R
C41 C 0.3562(3) -0.1363(3) 0.6554(2) 0.0214(4) Uani 1 1 d .
C42 C 0.5901(3) -0.2269(3) 0.8102(2) 0.0353(6) Uani 1 1 d .
H9 H 0.5920 -0.3141 0.8924 0.042 Uiso 1 1 calc R
H10 H 0.6719 -0.1560 0.8200 0.042 Uiso 1 1 calc R
C43 C 0.6617(3) -0.3008(3) 0.7071(2) 0.0305(5) Uani 1 1 d .
H11 H 0.7848 -0.2740 0.6753 0.037 Uiso 1 1 calc R
H12 H 0.6834 -0.4217 0.7390 0.037 Uiso 1 1 calc 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'
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'
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
N1 Ag1 N4 106.34(8) . .
N1 Ag1 O21 125.82(7) . .
N4 Ag1 O21 127.27(7) . .
C11 O1 C13 106.07(18) . .
N2 O21 Ag1 106.31(14) . .
C41 O4 C43 106.35(16) . .
C11 N1 C12 107.0(2) . .
C11 N1 Ag1 133.95(16) . .
C12 N1 Ag1 117.29(15) . .
O22 N2 O23 121.7(3) . .
O22 N2 O21 118.5(2) . .
O23 N2 O21 119.8(2) . .
C41 N4 C42 107.55(17) . .
C41 N4 Ag1 135.14(15) . .
C42 N4 Ag1 116.12(14) . .
C3 C1 C2 119.3(2) 2_567 .
C3 C1 C11 120.2(2) 2_567 .
C2 C1 C11 120.5(2) . .
C3 C2 C1 120.1(2) . .
C3 C2 H1 120.0 . .
C1 C2 H1 120.0 . .
C2 C3 C1 120.6(2) . 2_567
C2 C3 H2 119.7 . .
C1 C3 H2 119.7 2_567 .
C5 C4 C6 119.20(19) . 2_556
C5 C4 C41 120.62(18) . .
C6 C4 C41 120.14(18) 2_556 .
C6 C5 C4 120.17(19) . .
C6 C5 H3 119.9 . .
C4 C5 H3 119.9 . .
C5 C6 C4 120.63(19) . 2_556
C5 C6 H4 119.7 . .
C4 C6 H4 119.7 2_556 .
N1 C11 O1 117.35(19) . .
N1 C11 C1 127.4(2) . .
O1 C11 C1 115.17(19) . .
N1 C12 C13 104.06(18) . .
N1 C12 H5 110.9 . .
C13 C12 H5 110.9 . .
N1 C12 H6 110.9 . .
C13 C12 H6 110.9 . .
H5 C12 H6 109.0 . .
O1 C13 C12 103.45(19) . .
O1 C13 H7 111.1 . .
C12 C13 H7 111.1 . .
O1 C13 H8 111.1 . .
C12 C13 H8 111.1 . .
H7 C13 H8 109.0 . .
N4 C41 O4 117.38(18) . .
N4 C41 C4 127.37(18) . .
O4 C41 C4 115.22(17) . .
N4 C42 C43 104.21(17) . .
N4 C42 H9 110.9 . .
C43 C42 H9 110.9 . .
N4 C42 H10 110.9 . .
C43 C42 H10 110.9 . .
H9 C42 H10 108.9 . .
O4 C43 C42 104.08(17) . .
O4 C43 H11 110.9 . .
C42 C43 H11 110.9 . .
O4 C43 H12 110.9 . .
C42 C43 H12 110.9 . .
H11 C43 H12 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.245(2) .
Ag1 N4 2.308(2) .
Ag1 O21 2.347(2) .
O1 C11 1.347(3) .
O1 C13 1.458(3) .
O21 N2 1.280(3) .
O22 N2 1.222(3) .
O23 N2 1.223(3) .
O4 C41 1.352(2) .
O4 C43 1.469(3) .
N1 C11 1.267(3) .
N1 C12 1.479(3) .
N4 C41 1.276(3) .
N4 C42 1.485(3) .
C1 C3 1.388(3) 2_567
C1 C2 1.394(3) .
C1 C11 1.472(3) .
C2 C3 1.386(3) .
C2 H1 0.9500 .
C3 C1 1.388(3) 2_567
C3 H2 0.9500 .
C4 C5 1.393(3) .
C4 C6 1.394(3) 2_556
C4 C41 1.468(3) .
C5 C6 1.386(3) .
C5 H3 0.9500 .
C6 C4 1.394(3) 2_556
C6 H4 0.9500 .
C12 C13 1.510(4) .
C12 H5 0.9900 .
C12 H6 0.9900 .
C13 H7 0.9900 .
C13 H8 0.9900 .
C42 C43 1.519(3) .
C42 H9 0.9900 .
C42 H10 0.9900 .
C43 H11 0.9900 .
C43 H12 0.9900 .
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 Ag1 O21 N2 -147.28(14) . .
N4 Ag1 O21 N2 22.84(18) . .
N4 Ag1 N1 C11 -160.5(2) . .
O21 Ag1 N1 C11 11.3(2) . .
N4 Ag1 N1 C12 2.38(17) . .
O21 Ag1 N1 C12 174.19(14) . .
Ag1 O21 N2 O22 2.8(3) . .
Ag1 O21 N2 O23 -174.4(2) . .
N1 Ag1 N4 C41 -51.2(2) . .
O21 Ag1 N4 C41 137.1(2) . .
N1 Ag1 N4 C42 114.43(18) . .
O21 Ag1 N4 C42 -57.2(2) . .
C3 C1 C2 C3 -0.2(3) 2_567 .
C11 C1 C2 C3 -179.31(18) . .
C1 C2 C3 C1 0.2(3) . 2_567
C6 C4 C5 C6 -0.7(4) 2_556 .
C41 C4 C5 C6 -178.3(2) . .
C4 C5 C6 C4 0.7(4) . 2_556
C12 N1 C11 O1 -1.1(3) . .
Ag1 N1 C11 O1 163.03(14) . .
C12 N1 C11 C1 176.57(19) . .
Ag1 N1 C11 C1 -19.3(3) . .
C13 O1 C11 N1 -8.2(3) . .
C13 O1 C11 C1 173.87(18) . .
C3 C1 C11 N1 163.7(2) 2_567 .
C2 C1 C11 N1 -17.1(3) . .
C3 C1 C11 O1 -18.6(3) 2_567 .
C2 C1 C11 O1 160.57(19) . .
C11 N1 C12 C13 9.5(2) . .
Ag1 N1 C12 C13 -157.71(15) . .
C11 O1 C13 C12 13.2(2) . .
N1 C12 C13 O1 -13.5(2) . .
C42 N4 C41 O4 -0.3(3) . .
Ag1 N4 C41 O4 166.18(16) . .
C42 N4 C41 C4 177.4(2) . .
Ag1 N4 C41 C4 -16.1(4) . .
C43 O4 C41 N4 4.5(3) . .
C43 O4 C41 C4 -173.54(19) . .
C5 C4 C41 N4 -9.1(4) . .
C6 C4 C41 N4 173.3(2) 2_556 .
C5 C4 C41 O4 168.7(2) . .
C6 C4 C41 O4 -8.9(3) 2_556 .
C41 N4 C42 C43 -3.8(3) . .
Ag1 N4 C42 C43 -173.22(16) . .
C41 O4 C43 C42 -6.3(2) . .
N4 C42 C43 O4 6.1(3) . .
