#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206813.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_7206813
loop_
_publ_author_name
'Sun, Di'
'Li, Yun-Hua'
'Wu, Shu-Ting'
'Hao, Hong-Jun'
'Liu, Fu-Jing'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 An unprecedented (4,24)-connected metal--organic framework sustained by
 nanosized Ag12 cuboctahedral node
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              7311
_journal_paper_doi               10.1039/c1ce05672g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C7 H10 Ag2 N8 O4'
_chemical_formula_weight         485.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.1713(16)
_cell_length_b                   22.1713(16)
_cell_length_c                   16.947(2)
_cell_measurement_temperature    173(2)
_cell_volume                     7214.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12124
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.7993
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.000132(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0294
_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)+(0.0413P)²+48.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1515
_reflns_number_total             1547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05672g.txt
_cod_data_source_block           p1'-dehydration
_cod_original_cell_volume        7214.6(13)
_cod_database_code               7206813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 0.243078(11) 0.48616(2) -0.02800(2) 0.03517(17) Uani 1 2 d S
Ag2 Ag 0.27741(2) 0.27741(2) 0.0000 0.03561(17) Uani 1 2 d S
C1 C 0.25035(18) 0.17663(17) 0.15372(18) 0.0247(7) Uani 1 1 d .
C2 C 0.2763(3) 0.13813(14) 0.0417(3) 0.0299(11) Uani 1 2 d S
C3 C 0.31387(19) 0.41731(18) 0.0938(2) 0.0286(8) Uani 1 1 d .
C4 C 0.3333 0.4619(3) 0.1667 0.072(3) Uani 1 2 d S
H4A H 0.2948 0.4684 0.1801 0.087 Uiso 1 1 d R
C5 C 0.2644(3) 0.63220(13) 0.0179(3) 0.0273(10) Uani 1 2 d S
N1 N 0.24421(17) 0.22545(16) 0.19207(18) 0.0334(7) Uani 1 1 d .
H1A H 0.2517 0.2642 0.1665 0.040 Uiso 1 1 d R
H1B H 0.2325 0.2199 0.2435 0.040 Uiso 1 1 d R
N2 N 0.26792(16) 0.18761(15) 0.07698(16) 0.0289(6) Uani 1 1 d .
N3 N 0.2391(2) 0.11957(11) 0.1939(2) 0.0252(8) Uani 1 2 d S
N4 N 0.29755(11) 0.5951(2) 0.0181(2) 0.0270(9) Uani 1 2 d S
N5 N 0.1961(2) 0.59803(11) 0.0182(3) 0.0349(10) Uani 1 2 d S
H5A H 0.1726 0.5509 0.0185 0.042 Uiso 1 1 d R
N6 N 0.2940(3) 0.14702(16) -0.0339(3) 0.0488(14) Uani 1 2 d S
H6A H 0.3002 0.1855 -0.0595 0.059 Uiso 1 1 d R
O1 O 0.32525(15) 0.44788(14) 0.02942(15) 0.0374(6) Uani 1 1 d .
O2 O 0.28578(16) 0.35354(14) 0.10260(16) 0.0428(7) 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'
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
N3 Ag1 N4 141.30(15) 15_554 .
N3 Ag1 O1 100.35(8) 15_554 .
N4 Ag1 O1 97.82(8) . .
N3 Ag1 O1 100.36(8) 15_554 23
N4 Ag1 O1 97.82(8) . 23
O1 Ag1 O1 123.01(12) . 23
N2 Ag2 N2 122.83(16) 4 .
N2 Ag2 O2 98.13(10) 4 4
N2 Ag2 O2 103.75(10) . 4
N2 Ag2 O2 103.75(10) 4 .
N2 Ag2 O2 98.13(10) . .
O2 Ag2 O2 133.33(15) 4 .
N1 C1 N2 117.7(3) . .
N1 C1 N3 118.2(3) . .
N2 C1 N3 124.1(3) . .
N6 C2 N2 117.5(2) . 24
N6 C2 N2 117.5(2) . .
N2 C2 N2 125.0(4) 24 .
O2 C3 O1 125.3(3) . .
O2 C3 C4 117.9(3) . .
O1 C3 C4 116.7(3) . .
C3 C4 C3 118.1(5) 12 .
C3 C4 H4A 107.6 12 .
C3 C4 H4A 107.9 . .
N5 C5 N4 118.1(2) . 3_565
N5 C5 N4 118.1(2) . .
N4 C5 N4 123.7(5) 3_565 .
C1 N1 H1A 119.8 . .
C1 N1 H1B 120.2 . .
H1A N1 H1B 120.0 . .
C2 N2 C1 115.4(3) . .
C2 N2 Ag2 117.7(2) . .
C1 N2 Ag2 126.7(2) . .
C1 N3 C1 115.8(4) 24 .
C1 N3 Ag1 121.1(2) 24 8
C1 N3 Ag1 121.1(2) . 8
C5 N4 C5 116.3(5) 2_665 .
C5 N4 Ag1 119.6(3) 2_665 .
C5 N4 Ag1 119.6(3) . .
C5 N5 H5A 119.8 . .
C2 N6 H6A 119.9 . .
C3 O1 Ag1 122.1(2) . .
C3 O2 Ag2 122.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.198(4) 15_554
Ag1 N4 2.233(4) .
Ag1 O1 2.556(3) .
Ag1 O1 2.556(3) 23
Ag2 N2 2.300(3) 4
Ag2 N2 2.300(3) .
Ag2 O2 2.365(3) 4
Ag2 O2 2.365(3) .
C1 N1 1.327(4) .
C1 N2 1.344(4) .
C1 N3 1.346(4) .
C2 N6 1.325(7) .
C2 N2 1.341(4) 24
C2 N2 1.341(4) .
C3 O2 1.236(4) .
C3 O1 1.242(4) .
C3 C4 1.504(5) .
C4 C3 1.504(5) 12
C4 H4A 0.9599 .
C5 N5 1.312(7) .
C5 N4 1.350(3) 3_565
C5 N4 1.350(3) .
N1 H1A 0.9001 .
N1 H1B 0.9001 .
N3 C1 1.346(4) 24
N3 Ag1 2.198(4) 8
N4 C5 1.350(3) 2_665
N5 H5A 0.9046 .
N6 H6A 0.9038 .
