#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202369.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_7202369
loop_
_publ_author_name
'Du, Jian-Long'
'Hu, Tong-Liang'
'Zhang, Shu-Ming'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 Tuning silver(I) coordination architectures by ligands design: from
 dinuclear, trinuclear, to 1D and 3D frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1866
_journal_paper_doi               10.1039/b810773d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
'2(C60 H44 Ag2 N9 O2.98), 3(O2), N2, 4(O), 4(C)'
_chemical_formula_sum            'C124 H88 Ag4 N20 O16'
_chemical_formula_weight         2545.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 99.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.8598(16)
_cell_length_b                   23.614(5)
_cell_length_c                   15.059(3)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0346
_cell_measurement_theta_min      1.7247
_cell_volume                     2758.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10489
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1054P)²+15.3529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                2056
_reflns_number_total             2496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810773d.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7202369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.64471(3) 0.5000 0.0816(5) Uani 1 2 d S . .
C1 C 0.7594(12) 0.5283(17) 0.9377(5) 0.33(3) Uani 1 1 d . . .
H1A H 0.8618 0.5471 0.9592 0.395 Uiso 1 1 calc R . .
C2 C 0.6194(15) 0.5592(9) 0.9082(6) 0.211(10) Uani 1 1 d . . .
H2A H 0.6243 0.5985 0.9098 0.254 Uiso 1 1 calc R . .
C3 C 0.4591(12) 0.5302(5) 0.8736(5) 0.118(6) Uani 1 1 d . . .
C4 C 0.3083(13) 0.5598(4) 0.8402(5) 0.078(3) Uani 1 1 d . . .
C5 C 0.1552(8) 0.5304(2) 0.8008(4) 0.0466(15) Uani 1 1 d . . .
C6 C 0.0033(11) 0.5584(3) 0.7596(5) 0.064(2) Uani 1 1 d . . .
H6A H 0.0005 0.5978 0.7595 0.077 Uiso 1 1 calc R . .
C7 C -0.1373(10) 0.5296(4) 0.7206(5) 0.072(2) Uani 1 1 d . . .
H7A H -0.2346 0.5493 0.6937 0.086 Uiso 1 1 calc R . .
C8 C 0.2990(18) 0.6238(4) 0.8420(6) 0.125(5) Uani 1 1 d . . .
H8A H 0.1868 0.6352 0.8547 0.150 Uiso 1 1 calc R . .
H8B H 0.3855 0.6380 0.8902 0.150 Uiso 1 1 calc R . .
C9 C 0.3706(14) 0.6239(4) 0.6827(6) 0.101(4) Uani 1 1 d . . .
H9A H 0.3831 0.5849 0.6781 0.121 Uiso 1 1 calc R . .
C10 C 0.3598(12) 0.7127(4) 0.6518(6) 0.089(3) Uani 1 1 d . . .
C11 C 0.3638(12) 0.7662(4) 0.6119(6) 0.091(3) Uani 1 1 d . . .
H11A H 0.3911 0.7706 0.5545 0.109 Uiso 1 1 calc R . .
C12 C 0.3252(12) 0.8121(4) 0.6619(6) 0.091(3) Uani 1 1 d . . .
H12A H 0.3289 0.8483 0.6379 0.109 Uiso 1 1 calc R . .
C13 C 0.2806(13) 0.8058(4) 0.7477(7) 0.103(4) Uani 1 1 d . . .
H13A H 0.2541 0.8377 0.7789 0.123 Uiso 1 1 calc R . .
C14 C 0.2751(13) 0.7531(4) 0.7873(6) 0.105(4) Uani 1 1 d . . .
H14A H 0.2456 0.7489 0.8443 0.126 Uiso 1 1 calc R . .
C15 C 0.3157(12) 0.7068(4) 0.7378(6) 0.090(3) Uani 1 1 d . . .
C16 C 0.547(5) 0.728(2) 0.9848(16) 0.21(2) Uani 0.50 1 d P . .
N1 N 0.3274(12) 0.6495(3) 0.7557(5) 0.098(3) Uani 1 1 d . . .
N2 N 0.3933(11) 0.6592(3) 0.6193(5) 0.092(3) Uani 1 1 d . . .
N3 N 0.5000 0.5000 0.5000 0.087(5) Uani 1 4 d S . .
N4 N 0.059(5) 0.5000 0.5201(17) 0.22(3) Uani 0.50 2 d SP . .
O1 O 0.540(2) 0.5453(5) 0.5504(9) 0.076(4) Uani 0.37 1 d P . .
O2 O 0.477(2) 0.5000 0.5744(11) 0.151(8) Uani 0.75 2 d SP . .
O3 O 0.5000 0.8019(14) 1.0000 0.48(3) Uani 1 2 d S . .
O4 O -0.0617(13) 0.5635(4) 0.4890(7) 0.130(7) Uani 0.75 1 d P . .
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'
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
N2 Ag1 N2 161.5(4) . 2_656 ?
N2 Ag1 O1 111.3(4) . 2_656 ?
N2 Ag1 O1 86.7(4) 2_656 2_656 ?
N2 Ag1 O1 86.7(4) . . ?
N2 Ag1 O1 111.3(4) 2_656 . ?
O1 Ag1 O1 36.5(7) 2_656 . ?
C1 C1 C2 123.1(15) 6_565 . ?
C1 C1 H1A 118.4 6_565 . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C3 120.0(6) . 6_565 ?
C4 C3 C2 122.0(13) . . ?
C3 C3 C2 118.1(10) 6_565 . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 C8 122.2(9) . . ?
C5 C4 C8 116.9(10) . . ?
C6 C5 C4 123.2(7) . . ?
C6 C5 C5 117.8(4) . 6_565 ?
C4 C5 C5 119.0(5) . 6_565 ?
C7 C6 C5 121.9(7) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C7 120.2(4) . 6_565 ?
C6 C7 H7A 119.9 . . ?
C7 C7 H7A 119.9 6_565 . ?
N1 C8 C4 112.1(6) . . ?
N1 C8 H8A 109.2 . . ?
C4 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C4 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 N1 113.2(8) . . ?
N2 C9 H9A 123.4 . . ?
N1 C9 H9A 123.4 . . ?
N2 C10 C15 108.8(8) . . ?
N2 C10 C11 130.4(7) . . ?
C15 C10 C11 120.8(7) . . ?
C12 C11 C10 116.9(7) . . ?
C12 C11 H11A 121.5 . . ?
C10 C11 H11A 121.5 . . ?
C11 C12 C13 121.9(9) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 116.8(7) . . ?
C13 C14 H14A 121.6 . . ?
C15 C14 H14A 121.6 . . ?
N1 C15 C14 133.0(8) . . ?
N1 C15 C10 105.0(7) . . ?
C14 C15 C10 122.0(9) . . ?
C16 C16 O3 75.0(10) 2_657 . ?
C9 N1 C15 107.4(7) . . ?
C9 N1 C8 128.8(8) . . ?
C15 N1 C8 123.8(7) . . ?
C9 N2 C10 105.5(6) . . ?
C9 N2 Ag1 129.4(6) . . ?
C10 N2 Ag1 124.3(5) . . ?
O2 N3 O2 180.000(9) 5_666 . ?
O2 N3 O1 60.4(6) 5_666 5_666 ?
O2 N3 O1 119.6(6) . 5_666 ?
O2 N3 O1 119.6(6) 5_666 . ?
O2 N3 O1 60.4(6) . . ?
O1 N3 O1 180.0(6) 5_666 . ?
O2 N3 O1 60.4(6) 5_666 2_656 ?
O2 N3 O1 119.6(6) . 2_656 ?
O1 N3 O1 108.3(12) 5_666 2_656 ?
O1 N3 O1 71.7(12) . 2_656 ?
O2 N3 O1 119.6(6) 5_666 6_565 ?
O2 N3 O1 60.4(6) . 6_565 ?
O1 N3 O1 71.7(12) 5_666 6_565 ?
O1 N3 O1 108.3(12) . 6_565 ?
O1 N3 O1 180.0(12) 2_656 6_565 ?
N4 N4 O4 88.4(13) 5_566 5_566 ?
N4 N4 O4 88.4(13) 5_566 2_556 ?
N4 N4 O4 57.0(10) 5_566 6_565 ?
N4 N4 O4 57.0(10) 5_566 . ?
O4 N4 O4 145(2) 5_566 . ?
O2 O1 N3 53.6(9) . . ?
O2 O1 O1 99.4(13) . 2_656 ?
N3 O1 O1 54.1(6) . 2_656 ?
O2 O1 Ag1 149.3(14) . . ?
N3 O1 Ag1 125.9(9) . . ?
O1 O1 Ag1 71.8(3) 2_656 . ?
N3 O2 O1 66.0(10) . 6_565 ?
N3 O2 O1 66.0(10) . . ?
O1 O2 O1 117(2) 6_565 . ?
O4 O4 N4 90.1(15) 2_556 5_566 ?
O4 O4 N4 57.1(10) 2_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 N2 2.130(5) . ?
Ag1 N2 2.130(6) 2_656 ?
Ag1 O1 2.471(12) 2_656 ?
Ag1 O1 2.471(12) . ?
C1 C1 1.34(8) 6_565 ?
C1 C2 1.34(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.454(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.399(14) . ?
C3 C3 1.43(3) 6_565 ?
C4 C5 1.432(10) . ?
C4 C8 1.514(14) . ?
C5 C6 1.417(10) . ?
C5 C5 1.435(12) 6_565 ?
C6 C7 1.349(11) . ?
C6 H6A 0.9300 . ?
C7 C7 1.400(18) 6_565 ?
C7 H7A 0.9300 . ?
C8 N1 1.484(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.301(11) . ?
C9 N1 1.344(10) . ?
C9 H9A 0.9300 . ?
C10 N2 1.395(10) . ?
C10 C15 1.400(11) . ?
C10 C11 1.402(13) . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9300 . ?
C12 C13 1.401(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(15) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(11) . ?
C14 H14A 0.9300 . ?
C15 N1 1.380(12) . ?
C16 C16 0.93(7) 2_657 ?
C16 O3 1.80(5) . ?
N3 O2 1.163(17) 5_666 ?
N3 O2 1.163(17) . ?
N3 O1 1.321(13) 5_666 ?
N3 O1 1.321(13) . ?
N3 O1 1.321(13) 2_656 ?
N3 O1 1.321(13) 6_565 ?
N4 N4 1.02(7) 5_566 ?
N4 O4 1.507(10) 5_566 ?
N4 O4 1.507(10) 2_556 ?
N4 O4 1.80(2) 6_565 ?
N4 O4 1.80(2) . ?
O1 O2 1.257(14) . ?
O1 O1 1.55(3) 2_656 ?
O2 O1 1.257(13) 6_565 ?
O3 C16 1.80(5) 2_657 ?
O4 O4 0.97(2) 2_556 ?
O4 N4 1.507(10) 5_566 ?
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
C1 C1 C2 C3 -0.6(9) 6_565 . . . ?
C1 C2 C3 C4 -178.8(7) . . . . ?
C1 C2 C3 C3 0.5(9) . . . 6_565 ?
C3 C3 C4 C5 -3.7(7) 6_565 . . . ?
C2 C3 C4 C5 175.7(6) . . . . ?
C3 C3 C4 C8 177.5(4) 6_565 . . . ?
C2 C3 C4 C8 -3.2(10) . . . . ?
C3 C4 C5 C6 -174.9(6) . . . . ?
C8 C4 C5 C6 4.0(8) . . . . ?
C3 C4 C5 C5 3.6(7) . . . 6_565 ?
C8 C4 C5 C5 -177.4(4) . . . 6_565 ?
C4 C5 C6 C7 178.0(6) . . . . ?
C5 C5 C6 C7 -0.6(7) 6_565 . . . ?
C5 C6 C7 C7 0.6(7) . . . 6_565 ?
C3 C4 C8 N1 95.9(11) . . . . ?
C5 C4 C8 N1 -83.0(10) . . . . ?
N2 C10 C11 C12 -179.5(10) . . . . ?
C15 C10 C11 C12 1.0(15) . . . . ?
C10 C11 C12 C13 -1.3(15) . . . . ?
C11 C12 C13 C14 0.8(16) . . . . ?
C12 C13 C14 C15 -0.1(16) . . . . ?
C13 C14 C15 N1 178.3(11) . . . . ?
C13 C14 C15 C10 -0.2(15) . . . . ?
N2 C10 C15 N1 1.2(11) . . . . ?
C11 C10 C15 N1 -179.2(9) . . . . ?
N2 C10 C15 C14 -179.9(9) . . . . ?
C11 C10 C15 C14 -0.3(16) . . . . ?
N2 C9 N1 C15 1.8(13) . . . . ?
N2 C9 N1 C8 -177.0(11) . . . . ?
C14 C15 N1 C9 179.5(11) . . . . ?
C10 C15 N1 C9 -1.8(11) . . . . ?
C14 C15 N1 C8 -1.5(18) . . . . ?
C10 C15 N1 C8 177.1(10) . . . . ?
C4 C8 N1 C9 -5.3(17) . . . . ?
C4 C8 N1 C15 176.1(10) . . . . ?
N1 C9 N2 C10 -1.0(13) . . . . ?
N1 C9 N2 Ag1 169.1(7) . . . . ?
C15 C10 N2 C9 -0.2(12) . . . . ?
C11 C10 N2 C9 -179.7(11) . . . . ?
C15 C10 N2 Ag1 -171.0(7) . . . . ?
C11 C10 N2 Ag1 9.5(16) . . . . ?
N2 Ag1 N2 C9 -167.0(10) 2_656 . . . ?
O1 Ag1 N2 C9 27.2(11) 2_656 . . . ?
O1 Ag1 N2 C9 -0.3(10) . . . . ?
N2 Ag1 N2 C10 1.5(8) 2_656 . . . ?
O1 Ag1 N2 C10 -164.3(9) 2_656 . . . ?
O1 Ag1 N2 C10 168.2(9) . . . . ?
O2 N3 O1 O2 180.000(10) 5_666 . . . ?
O2 N3 O1 O1 38.3(17) 5_666 . . 2_656 ?
O2 N3 O1 O1 -141.7(17) . . . 2_656 ?
O2 N3 O1 Ag1 38.3(17) 5_666 . . . ?
O2 N3 O1 Ag1 -141.7(17) . . . . ?
N2 Ag1 O1 O2 56(2) . . . . ?
N2 Ag1 O1 O2 -128(2) 2_656 . . . ?
O1 Ag1 O1 O2 -77(3) 2_656 . . . ?
N2 Ag1 O1 N3 133.6(13) . . . . ?
N2 Ag1 O1 N3 -50.8(14) 2_656 . . . ?
O1 Ag1 O1 N3 0.000(2) 2_656 . . . ?
N2 Ag1 O1 O1 133.6(13) . . . 2_656 ?
N2 Ag1 O1 O1 -50.8(14) 2_656 . . 2_656 ?
O1 N3 O2 O1 43(2) 5_666 . . 6_565 ?
O1 N3 O2 O1 -137(2) . . . 6_565 ?
O1 N3 O2 O1 180.000(12) 2_656 . . 6_565 ?
O1 N3 O2 O1 180.000(9) 5_666 . . . ?
O1 N3 O2 O1 -43(2) 2_656 . . . ?
O1 N3 O2 O1 137(2) 6_565 . . . ?
O1 O1 O2 N3 30.6(11) 2_656 . . . ?
Ag1 O1 O2 N3 101(2) . . . . ?
N3 O1 O2 O1 43.8(18) . . . 6_565 ?
O1 O1 O2 O1 74(2) 2_656 . . 6_565 ?
Ag1 O1 O2 O1 144.4(14) . . . 6_565 ?
N4 N4 O4 O4 -161(5) 5_566 . . 2_556 ?
O4 N4 O4 O4 -161(5) 5_566 . . 2_556 ?
O4 N4 O4 O4 -170(2) 6_565 . . 2_556 ?
O4 N4 O4 N4 0.000(13) 5_566 . . 5_566 ?
O4 N4 O4 N4 161(5) 2_556 . . 5_566 ?
O4 N4 O4 N4 -9(2) 6_565 . . 5_566 ?
