#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206812.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_7206812
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_moiety         'C7 H16 Ag2 N8 O7'
_chemical_formula_sum            'C7 H16 Ag2 N8 O7'
_chemical_formula_weight         540.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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                   22.274(3)
_cell_length_b                   22.274(3)
_cell_length_c                   16.940(3)
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.91
_cell_measurement_theta_min      6.08
_cell_volume                     7278.5(19)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_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
_platon_squeeze_details
;
;
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.000226(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0205
_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)+(0.0302P)²+37.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1516
_reflns_number_total             1551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05672g.txt
_cod_data_source_block           p1
_cod_original_cell_volume        7279(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7206812
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 0.088697(8) 0.177394(16) 0.698303(18) 0.02078(13) Uani 1 2 d S
Ag2 Ag 0.277164(14) 0.277164(14) 1.0000 0.01923(12) Uani 1 2 d S
C1 C 0.31550(13) 0.41857(13) 1.09322(14) 0.0150(5) Uani 1 1 d .
C2 C 0.3333 0.4629(2) 1.1667 0.0349(11) Uani 1 2 d S
H2A H 0.2947 0.4691 1.1790 0.042 Uiso 1 1 d R
C3 C 0.17743(13) 0.25166(13) 0.84663(13) 0.0132(5) Uani 1 1 d .
C4 C 0.13913(10) 0.2783(2) 0.9593(2) 0.0169(8) Uani 1 2 d S
C5 C -0.03437(10) 0.03437(10) 0.6460(2) 0.0148(7) Uani 1 2 d S
N1 N 0.12024(8) 0.24047(16) 0.80625(17) 0.0144(6) Uani 1 2 d S
N2 N 0.18843(11) 0.26975(12) 0.92371(12) 0.0158(5) Uani 1 1 d .
N3 N 0.22577(12) 0.24458(12) 0.80855(13) 0.0184(5) Uani 1 1 d .
H3A H 0.2641 0.2516 0.8342 0.022 Uiso 1 1 d R
H3B H 0.2201 0.2328 0.7571 0.022 Uiso 1 1 d R
N4 N 0.14830(11) 0.2966(2) 1.03468(19) 0.0270(8) Uani 1 2 d S
H4A H 0.1864 0.3027 1.0603 0.032 Uiso 1 1 d R
N5 N 0.03585(8) 0.07170(16) 0.64600(18) 0.0153(6) Uani 1 2 d S
N6 N -0.06875(8) 0.06875(8) 0.6463(2) 0.0192(7) Uani 1 2 d S
H6A H -0.0454 0.1154 0.6465 0.023 Uiso 1 1 d R
O1 O 0.32803(10) 0.44931(10) 1.02791(10) 0.0195(4) Uani 1 1 d .
O2 O 0.28698(11) 0.35426(10) 1.10192(11) 0.0254(5) 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
_geom_angle_publ_flag
N1 Ag1 N5 147.13(11) . . y
N2 Ag2 N2 124.44(11) . 4_557 y
N2 Ag2 O2 103.10(7) . . y
N2 Ag2 O2 98.89(7) 4_557 . y
N2 Ag2 O2 98.89(7) . 4_557 y
N2 Ag2 O2 103.10(7) 4_557 4_557 y
O2 Ag2 O2 131.72(11) . 4_557 y
O2 C1 O1 125.0(2) . . ?
O2 C1 C2 117.9(2) . . ?
O1 C1 C2 117.0(2) . . ?
C1 C2 C1 117.1(3) 12_557 . ?
C1 C2 H2A 107.8 12_557 . ?
C1 C2 H2A 108.2 . . ?
N3 C3 N2 117.8(2) . . ?
N3 C3 N1 118.4(2) . . ?
N2 C3 N1 123.8(2) . . ?
N4 C4 N2 117.64(16) . . ?
N4 C4 N2 117.64(16) . 23 ?
N2 C4 N2 124.7(3) . 23 ?
N6 C5 N5 117.91(18) . . ?
N6 C5 N5 117.91(18) . 2 ?
N5 C5 N5 124.2(4) . 2 ?
C3 N1 C3 116.1(3) 23 . ?
C3 N1 Ag1 120.57(15) 23 . ?
C3 N1 Ag1 120.57(15) . . ?
C4 N2 C3 115.8(2) . . ?
C4 N2 Ag2 118.09(18) . . ?
C3 N2 Ag2 125.87(17) . . ?
C3 N3 H3A 120.0 . . ?
C3 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 N4 H4A 119.9 . . ?
C5 N5 C5 115.8(4) 3 . ?
C5 N5 Ag1 119.17(19) 3 . ?
C5 N5 Ag1 119.17(19) . . ?
C5 N6 H6A 120.0 . . ?
C1 O2 Ag2 123.66(17) . . ?
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 N1 2.197(3) . y
Ag1 N5 2.223(3) . y
Ag2 N2 2.297(2) . y
Ag2 N2 2.297(2) 4_557 y
Ag2 O2 2.367(2) . y
Ag2 O2 2.367(2) 4_557 y
C1 O2 1.252(3) . ?
C1 O1 1.257(3) . ?
C1 C2 1.513(3) . ?
C2 C1 1.513(3) 12_557 ?
C2 H2A 0.9597 . ?
C3 N3 1.330(3) . ?
C3 N2 1.352(3) . ?
C3 N1 1.355(3) . ?
C4 N4 1.325(5) . ?
C4 N2 1.347(3) . ?
C4 N2 1.347(3) 23 ?
C5 N6 1.326(5) . ?
C5 N5 1.355(2) . ?
C5 N5 1.355(2) 2 ?
N1 C3 1.355(3) 23 ?
N3 H3A 0.8999 . ?
N3 H3B 0.9001 . ?
N4 H4A 0.9009 . ?
N5 C5 1.355(2) 3 ?
N6 H6A 0.9007 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O2 0.90 2.06 2.946(3) 168.4 4_557
N3 H3B O1 0.90 2.03 2.924(3) 173.7 17_556
N4 H4A O2 0.90 2.06 2.919(3) 157.9 .
N6 H6A O1 0.90 1.97 2.870(3) 176.1 31_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.052 -0.055 -0.006 2033 265 ' '
