#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506175.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_4506175
loop_
_publ_author_name
'Sun, Di'
'Yan, Zhi-Hao'
'Liu, Meijiao'
'Xie, Hanyi'
'Yuan, Shuai'
'Lu, Haifeng'
'Feng, Shengyu'
'Sun, Daofeng'
_publ_section_title
;
 Three- and Eight-Fold Interpenetrated ThSi2Metal--Organic Frameworks
 Fine-Tuned by the Length of Ligand
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2902
_journal_paper_doi               10.1021/cg300085f
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C21 H16 Ag2 N4 O2'
_chemical_formula_sum            'C21 H16 Ag2 N4 O2'
_chemical_formula_weight         572.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.580(2)
_cell_length_b                   24.563(5)
_cell_length_c                   33.566(7)
_cell_measurement_reflns_used    2833
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.22
_cell_measurement_theta_min      5.25
_cell_volume                     10372(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT+ (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11236
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0566
_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)+(0.0783P)²+103.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                2002
_reflns_number_total             2286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300085f_si_002.cif
_cod_data_source_block           p1
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4506175
#BEGIN Tags that were not found in dictionaries:
_d_diffrn_radiation_type         MoK\a
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.71854(3) 0.669168(17) 0.513202(14) 0.0385(3) Uani 1 1 d .
N1 N 0.8606(4) 0.62317(18) 0.50525(14) 0.0319(10) Uani 1 1 d .
N2 N 1.3401(4) 0.47462(18) 0.49109(14) 0.0318(10) Uani 1 1 d .
C3 C 1.0537(4) 0.5660(2) 0.49930(17) 0.0243(10) Uani 1 1 d .
C8 C 1.1531(4) 0.5357(2) 0.49602(16) 0.0279(11) Uani 1 1 d .
O1 O 0.6989(5) 0.6483(3) 0.58572(17) 0.0755(17) Uani 1 1 d .
C1 C 0.9057(5) 0.6121(3) 0.47022(18) 0.0442(15) Uani 1 1 d .
H1A H 0.8723 0.6247 0.4473 0.053 Uiso 1 1 calc R
C2 C 0.9967(5) 0.5839(3) 0.4660(2) 0.0431(15) Uani 1 1 d .
H2A H 1.0221 0.5762 0.4406 0.052 Uiso 1 1 calc R
C10 C 1.2867(5) 0.4918(3) 0.4590(2) 0.0538(18) Uani 1 1 d .
H10A H 1.3126 0.4818 0.4340 0.065 Uiso 1 1 calc R
C5 C 0.9134(5) 0.6062(3) 0.5368(2) 0.0530(18) Uani 1 1 d .
H5A H 0.8856 0.6139 0.5619 0.064 Uiso 1 1 calc R
C11 C 0.6250 0.6250 0.6021(3) 0.052(2) Uani 1 2 d S
C9 C 1.1988(6) 0.5222(3) 0.4602(2) 0.0550(19) Uani 1 1 d .
H9A H 1.1682 0.5343 0.4366 0.066 Uiso 1 1 calc R
C4 C 1.0068(6) 0.5779(3) 0.5346(2) 0.0506(17) Uani 1 1 d .
H4A H 1.0392 0.5664 0.5581 0.061 Uiso 1 1 calc R
C6 C 1.2987(6) 0.4911(4) 0.5255(2) 0.057(2) Uani 1 1 d .
H6A H 1.3347 0.4823 0.5489 0.068 Uiso 1 1 calc R
C7 C 1.2068(5) 0.5200(3) 0.5286(2) 0.0499(18) Uani 1 1 d .
H7A H 1.1808 0.5290 0.5537 0.060 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'
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 N1 166.43(18) 18_566 . y
N2 Ag1 O1 97.05(18) 18_566 . y
N1 Ag1 O1 95.52(17) . . y
N2 Ag1 Ag1 82.83(13) 18_566 14 ?
N1 Ag1 Ag1 104.90(13) . 14 ?
O1 Ag1 Ag1 77.80(17) . 14 ?
C5 N1 C1 115.5(5) . . ?
C5 N1 Ag1 119.3(4) . . ?
C1 N1 Ag1 125.1(4) . . ?
C6 N2 C10 114.0(5) . . ?
C6 N2 Ag1 123.6(4) . 30_656 ?
C10 N2 Ag1 122.0(4) . 30_656 ?
C4 C3 C2 114.1(5) . . ?
C4 C3 C8 123.2(6) . . ?
C2 C3 C8 122.7(5) . . ?
C7 C8 C9 115.7(6) . . ?
C7 C8 C3 121.1(5) . . ?
C9 C8 C3 123.2(6) . . ?
C11 O1 Ag1 127.5(6) . . ?
N1 C1 C2 124.0(6) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C9 C10 N2 124.5(7) . . ?
C9 C10 H10A 117.7 . . ?
N2 C10 H10A 117.7 . . ?
N1 C5 C4 123.4(6) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O1 C11 O1 126.6(10) 14 . ?
O1 C11 C11 116.7(5) 14 11 ?
O1 C11 C11 116.7(5) . 11 ?
C10 C9 C8 120.6(7) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C3 C4 C5 122.0(6) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
N2 C6 C7 123.9(6) . . ?
N2 C6 H6A 118.1 . . ?
C7 C6 H6A 118.1 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
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 2.118(4) 18_566 y
Ag1 N1 2.131(4) . y
Ag1 O1 2.500(5) . y
Ag1 Ag1 3.2009(10) 14 y
N1 C5 1.318(8) . ?
N1 C1 1.334(8) . ?
N2 C6 1.331(9) . ?
N2 C10 1.339(8) . ?
N2 Ag1 2.118(4) 30_656 ?
C3 C4 1.356(9) . ?
C3 C2 1.398(9) . ?
C3 C8 1.459(8) . ?
C8 C7 1.343(9) . ?
C8 C9 1.374(9) . ?
O1 C11 1.223(7) . ?
C1 C2 1.345(9) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C10 C9 1.335(9) . ?
C10 H10A 0.9300 . ?
C5 C4 1.368(10) . ?
C5 H5A 0.9300 . ?
C11 O1 1.223(7) 14 ?
C11 C11 1.538(19) 11 y
C9 H9A 0.9300 . ?
C4 H4A 0.9300 . ?
C6 C7 1.360(9) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
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 -0.089 0.452 0.125 921 432 ' '
2 0.056 0.710 0.375 921 432 ' '
3 -0.089 0.952 0.625 921 432 ' '
4 0.056 0.210 0.875 921 432 ' '
