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#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200591.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_7200591
loop_
_publ_author_name
'Niu, Cao-Yuan'
'Wu, Ben-Lai'
'Zheng, Xian-Fu'
'Wan, Xin-Sheng'
'Zhang, Hong-Yun'
'Niu, Yun-Yin'
'Meng, Lu-Yan'
_publ_section_title
;
 Counteranion's effects on the structures of supramolecular silver
 coordination compounds of one asymmetric and one biting organic
 ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1373
_journal_paper_doi               10.1039/b818745b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C24 H18 Ag N7 O5'
_chemical_formula_weight         592.32
_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                 116.001(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.012(3)
_cell_length_b                   6.9639(8)
_cell_length_c                   15.0061(18)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.76
_cell_volume                     2349.2(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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6295
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00181(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0231
_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)+(0.0256P)²+2.9545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                2036
_reflns_number_total             2181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818745b.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7200591
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
O2 O -0.0203(15) 0.151(2) -0.249(4) 0.071(8) Uani 0.25 1 d PD . .
O2' O -0.0037(15) 0.168(3) -0.239(2) 0.045(8) Uani 0.25 1 d P . .
Ag1 Ag 0.0000 0.53979(3) -0.2500 0.04272(11) Uani 1 2 d S . .
O1 O 0.22474(7) 0.4723(2) 0.53074(11) 0.0462(4) Uani 1 1 d . . .
O3 O -0.03731(12) -0.1022(3) -0.2332(2) 0.0885(7) Uani 1 1 d . . .
N1 N 0.04604(8) 0.5178(2) -0.08858(13) 0.0365(4) Uani 1 1 d . . .
N2 N 0.20363(8) 0.3468(3) 0.37935(13) 0.0408(4) Uani 1 1 d D . .
N3 N 0.15651(10) 0.9370(3) 0.48833(17) 0.0569(5) Uani 1 1 d . . .
N4 N 0.0000 -0.0131(4) -0.2500 0.0549(8) Uani 1 2 d SD . .
C1 C 0.04305(9) 0.3630(3) -0.03791(15) 0.0378(5) Uani 1 1 d . . .
H1 H 0.0196 0.2571 -0.0740 0.045 Uiso 1 1 calc R . .
C2 C 0.07221(9) 0.3497(3) 0.06367(15) 0.0382(5) Uani 1 1 d . . .
H2 H 0.0683 0.2372 0.0962 0.046 Uiso 1 1 calc R . .
C3 C 0.10735(9) 0.5012(3) 0.11864(15) 0.0352(4) Uani 1 1 d . . .
C4 C 0.10989(9) 0.6628(3) 0.06614(15) 0.0394(5) Uani 1 1 d . . .
H4 H 0.1329 0.7708 0.1004 0.047 Uiso 1 1 calc R . .
C5 C 0.07898(9) 0.6657(3) -0.03551(16) 0.0406(5) Uani 1 1 d . . .
H5 H 0.0811 0.7780 -0.0698 0.049 Uiso 1 1 calc R . .
C6 C 0.14015(9) 0.4952(3) 0.22830(15) 0.0368(5) Uani 1 1 d . . .
C7 C 0.17623(9) 0.3436(3) 0.27875(15) 0.0405(5) Uani 1 1 d . . .
C8 C 0.19027(13) 0.1730(4) 0.23273(19) 0.0654(8) Uani 1 1 d . . .
H8A H 0.2298 0.1240 0.2773 0.098 Uiso 1 1 calc R . .
H8B H 0.1898 0.2102 0.1694 0.098 Uiso 1 1 calc R . .
H8C H 0.1605 0.0728 0.2213 0.098 Uiso 1 1 calc R . .
C9 C 0.13570(9) 0.6503(3) 0.28470(15) 0.0373(5) Uani 1 1 d . . .
H9 H 0.1118 0.7576 0.2514 0.045 Uiso 1 1 calc R . .
C10 C 0.16472(9) 0.6514(3) 0.38610(15) 0.0360(4) Uani 1 1 d . . .
C11 C 0.19972(9) 0.4899(3) 0.43968(16) 0.0373(5) Uani 1 1 d . . .
C12 C 0.15991(9) 0.8107(3) 0.44270(16) 0.0410(5) Uani 1 1 d . . .
H10 H 0.2263(9) 0.248(2) 0.4090(16) 0.048(7) Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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' O2 O2 15.1(18) 2_554 2_554 ?
O2' O2 N4 76.1(17) 2_554 . ?
O2 O2 N4 65.6(14) 2_554 . ?
O2' O2' O2 30(6) 2_554 2_554 ?
O2' O2' N4 80.3(8) 2_554 . ?
O2 O2' N4 71(2) 2_554 . ?
N1 Ag1 N1 171.98(9) 2_554 . ?
N1 Ag1 O2' 83.0(6) 2_554 2_554 ?
N1 Ag1 O2' 89.0(6) . 2_554 ?
C1 N1 C5 116.97(18) . . ?
C1 N1 Ag1 123.50(14) . . ?
C5 N1 Ag1 119.53(14) . . ?
C7 N2 C11 126.56(18) . . ?
C7 N2 H10 116.8(16) . . ?
C11 N2 H10 116.6(16) . . ?
O3 N4 O3 119.7(3) . 2_554 ?
O3 N4 O2 144.0(16) . 2_554 ?
O3 N4 O2 96.1(15) 2_554 2_554 ?
O3 N4 O2 96.1(15) . . ?
O3 N4 O2 144.0(16) 2_554 . ?
O2 N4 O2 49(3) 2_554 . ?
O3 N4 O2' 128.5(11) . 2_554 ?
O3 N4 O2' 111.6(10) 2_554 2_554 ?
O2 N4 O2' 17.9(14) 2_554 2_554 ?
O2 N4 O2' 32.4(19) . 2_554 ?
O3 N4 O2' 111.6(10) . . ?
O3 N4 O2' 128.5(11) 2_554 . ?
O2 N4 O2' 32.4(19) 2_554 . ?
O2 N4 O2' 17.9(14) . . ?
O2' N4 O2' 19.4(16) 2_554 . ?
N1 C1 C2 123.29(19) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.81(19) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.88(19) . . ?
C2 C3 C6 122.37(19) . . ?
C4 C3 C6 120.74(19) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C9 117.58(19) . . ?
C7 C6 C3 122.76(19) . . ?
C9 C6 C3 119.65(18) . . ?
N2 C7 C6 119.19(19) . . ?
N2 C7 C8 114.93(19) . . ?
C6 C7 C8 125.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 122.00(19) . . ?
C10 C9 H9 119.0 . . ?
C6 C9 H9 119.0 . . ?
C9 C10 C12 121.44(19) . . ?
C9 C10 C11 120.93(19) . . ?
C12 C10 C11 117.60(18) . . ?
O1 C11 N2 120.51(19) . . ?
O1 C11 C10 125.9(2) . . ?
N2 C11 C10 113.59(18) . . ?
N3 C12 C10 179.5(3) . . ?
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
O2 O2' 0.71(4) 2_554 ?
O2 O2 1.03(6) 2_554 ?
O2 N4 1.252(10) . ?
O2' O2' 0.43(3) 2_554 ?
O2' O2 0.71(4) 2_554 ?
O2' N4 1.282(18) . ?
Ag1 N1 2.1843(17) 2_554 ?
Ag1 N1 2.1843(17) . ?
Ag1 O2' 2.596(18) 2_554 ?
O1 C11 1.234(3) . ?
O3 N4 1.235(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.341(3) . ?
N2 C7 1.357(3) . ?
N2 C11 1.378(3) . ?
N2 H10 0.877(10) . ?
N3 C12 1.141(3) . ?
N4 O3 1.235(3) 2_554 ?
N4 O2 1.252(10) 2_554 ?
N4 O2' 1.282(18) 2_554 ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C6 1.483(3) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.380(3) . ?
C6 C9 1.406(3) . ?
C7 C8 1.491(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.369(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.434(3) . ?
C10 C11 1.436(3) . ?
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
N1 Ag1 N1 C1 -22.95(16) 2_554 . . . ?
O2' Ag1 N1 C1 -26.7(6) 2_554 . . . ?
N1 Ag1 N1 C5 157.58(16) 2_554 . . . ?
O2' Ag1 N1 C5 153.9(6) 2_554 . . . ?
O2' O2 N4 O3 -178(5) 2_554 . . . ?
O2 O2 N4 O3 171(5) 2_554 . . . ?
O2' O2 N4 O3 -4(9) 2_554 . . 2_554 ?
O2 O2 N4 O3 -15(9) 2_554 . . 2_554 ?
O2' O2 N4 O2 12(3) 2_554 . . 2_554 ?
O2 O2 N4 O2' -12(3) 2_554 . . 2_554 ?
O2' O2 N4 O2' 32(7) 2_554 . . . ?
O2 O2 N4 O2' 20(4) 2_554 . . . ?
O2' O2' N4 O3 -153(9) 2_554 . . . ?
O2 O2' N4 O3 178(6) 2_554 . . . ?
O2' O2' N4 O3 33(10) 2_554 . . 2_554 ?
O2 O2' N4 O3 3(7) 2_554 . . 2_554 ?
O2' O2' N4 O2 29(7) 2_554 . . 2_554 ?
O2' O2' N4 O2 -121(13) 2_554 . . . ?
O2 O2' N4 O2 -151(7) 2_554 . . . ?
O2 O2' N4 O2' -29(7) 2_554 . . 2_554 ?
C5 N1 C1 C2 -0.7(3) . . . . ?
Ag1 N1 C1 C2 179.85(15) . . . . ?
N1 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C6 -179.68(19) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C6 C3 C4 C5 -179.78(19) . . . . ?
C1 N1 C5 C4 1.3(3) . . . . ?
Ag1 N1 C5 C4 -179.23(16) . . . . ?
C3 C4 C5 N1 -0.6(3) . . . . ?
C2 C3 C6 C7 50.3(3) . . . . ?
C4 C3 C6 C7 -130.8(2) . . . . ?
C2 C3 C6 C9 -130.8(2) . . . . ?
C4 C3 C6 C9 48.2(3) . . . . ?
C11 N2 C7 C6 -0.3(3) . . . . ?
C11 N2 C7 C8 177.9(2) . . . . ?
C9 C6 C7 N2 2.6(3) . . . . ?
C3 C6 C7 N2 -178.43(19) . . . . ?
C9 C6 C7 C8 -175.4(2) . . . . ?
C3 C6 C7 C8 3.6(4) . . . . ?
C7 C6 C9 C10 -1.5(3) . . . . ?
C3 C6 C9 C10 179.54(19) . . . . ?
C6 C9 C10 C12 179.86(19) . . . . ?
C6 C9 C10 C11 -2.0(3) . . . . ?
C7 N2 C11 O1 176.7(2) . . . . ?
C7 N2 C11 C10 -3.0(3) . . . . ?
C9 C10 C11 O1 -175.7(2) . . . . ?
C12 C10 C11 O1 2.5(3) . . . . ?
C9 C10 C11 N2 4.1(3) . . . . ?
C12 C10 C11 N2 -177.76(18) . . . . ?
C9 C10 C12 N3 -155(100) . . . . ?
C11 C10 C12 N3 27(32) . . . . ?
