#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506176.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_4506176
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         'C16 H12 Ag N2, 0.5(C2 O4)'
_chemical_formula_sum            'C17 H12 Ag N2 O2'
_chemical_formula_weight         384.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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            8
_cell_length_a                   26.397(2)
_cell_length_b                   8.3246(7)
_cell_length_c                   18.7008(15)
_cell_measurement_reflns_used    4986
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      51.249
_cell_measurement_theta_min      4.893
_cell_volume                     4109.4(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0318
_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)+(0.0497P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2940
_reflns_number_total             3626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300085f_si_002.cif
_cod_data_source_block           p2
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               4506176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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
Ag1 Ag 0.515505(8) 0.28839(3) 0.047017(13) 0.04334(12) Uani 1 1 d .
C1 C 0.43432(11) 0.0908(4) -0.03460(16) 0.0428(8) Uani 1 1 d .
H1A H 0.4525 0.1234 -0.0746 0.051 Uiso 1 1 calc R
C2 C 0.39055(11) 0.0031(4) -0.04496(15) 0.0465(8) Uani 1 1 d .
H2A H 0.3801 -0.0212 -0.0912 0.056 Uiso 1 1 calc R
C3 C 0.36209(10) -0.0490(3) 0.01225(15) 0.0320(6) Uani 1 1 d .
C4 C 0.38199(12) -0.0123(4) 0.07950(17) 0.0560(9) Uani 1 1 d .
H4A H 0.3657 -0.0484 0.1206 0.067 Uiso 1 1 calc R
C5 C 0.42522(13) 0.0764(4) 0.08511(17) 0.0590(10) Uani 1 1 d .
H5A H 0.4370 0.1004 0.1307 0.071 Uiso 1 1 calc R
C6 C 0.31379(9) -0.1371(3) 0.00443(14) 0.0314(6) Uani 1 1 d .
C7 C 0.2861(3) -0.1420(10) -0.0601(5) 0.0343(19) Uani 0.50 1 d P
H7A H 0.2992 -0.0873 -0.1013 0.041 Uiso 0.50 1 d PR
C7' C 0.3013(3) -0.2043(9) -0.0594(5) 0.0316(18) Uani 0.50 1 d P
H7'A H 0.3239 -0.1912 -0.0992 0.038 Uiso 0.50 1 d PR
C8 C 0.2401(3) -0.2216(11) -0.0665(5) 0.035(2) Uani 0.50 1 d P
H8A H 0.2231 -0.2254 -0.1119 0.042 Uiso 0.50 1 d PR
C8' C 0.2566(3) -0.2820(11) -0.0686(5) 0.0344(19) Uani 0.50 1 d P
H8'A H 0.2497 -0.3303 -0.1142 0.041 Uiso 0.50 1 d PR
C9 C 0.22044(10) -0.3002(3) -0.00957(15) 0.0313(6) Uani 1 1 d .
C10' C 0.2365(3) -0.2263(10) 0.0553(5) 0.0351(18) Uani 0.50 1 d P
H10A H 0.2142 -0.2302 0.0958 0.042 Uiso 0.50 1 d PR
C10 C 0.2449(3) -0.3027(9) 0.0551(5) 0.036(2) Uani 0.50 1 d P
H10B H 0.2296 -0.3545 0.0955 0.043 Uiso 0.50 1 d PR
C11' C 0.2817(3) -0.1453(9) 0.0622(5) 0.0337(18) Uani 0.50 1 d P
H11A H 0.2912 -0.0964 0.1067 0.040 Uiso 0.50 1 d PR
C11 C 0.2905(3) -0.2227(9) 0.0620(5) 0.0341(18) Uani 0.50 1 d P
H11B H 0.3076 -0.2283 0.1072 0.041 Uiso 0.50 1 d PR
C12 C 0.09967(13) -0.5216(4) 0.03199(17) 0.0517(9) Uani 1 1 d .
H12A H 0.0819 -0.5528 0.0726 0.062 Uiso 1 1 calc R
C13 C 0.14407(13) -0.4377(4) 0.04070(16) 0.0537(9) Uani 1 1 d .
H13A H 0.1554 -0.4148 0.0867 0.064 Uiso 1 1 calc R
C14 C 0.17188(10) -0.3871(3) -0.01675(15) 0.0319(6) Uani 1 1 d .
C15 C 0.15138(12) -0.4267(5) -0.08264(17) 0.0701(12) Uani 1 1 d .
H15A H 0.1682 -0.3963 -0.1242 0.084 Uiso 1 1 calc R
C16 C 0.10720(13) -0.5089(5) -0.08741(18) 0.0691(12) Uani 1 1 d .
H16A H 0.0944 -0.5308 -0.1327 0.083 Uiso 1 1 calc R
C17 C 0.50417(13) 0.3028(4) 0.20935(18) 0.0441(8) Uani 1 1 d .
N1 N 0.45168(8) 0.1309(3) 0.02946(12) 0.0359(5) Uani 1 1 d .
N2 N 0.08103(8) -0.5602(3) -0.03109(12) 0.0369(6) Uani 1 1 d .
O1 O 0.53491(10) 0.2071(3) 0.18417(13) 0.0648(7) Uani 1 1 d .
O2 O 0.47811(10) 0.3994(3) 0.17364(12) 0.0635(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
_geom_angle_publ_flag
N1 Ag1 N2 163.24(9) . 6_665 y
N1 Ag1 O1 98.06(8) . . y
N2 Ag1 O1 97.19(8) 6_665 . ?
N1 Ag1 O2 93.17(8) . . y
N2 Ag1 O2 102.23(8) 6_665 . y
O1 Ag1 O2 47.85(7) . . y
N1 C1 C2 123.3(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 115.2(2) . . ?
C2 C3 C6 123.4(2) . . ?
C4 C3 C6 121.5(2) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N1 C5 C4 124.3(3) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
C7 C6 C11 114.0(5) . . ?
C7 C6 C3 123.1(4) . . ?
C11 C6 C3 123.0(4) . . ?
C8 C7 C6 122.7(8) . . ?
C8 C7 H7A 118.3 . . ?
C6 C7 H7A 119.0 . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 121.4(6) . . ?
C8 C9 C14 119.9(5) . . ?
C10 C9 C14 118.8(4) . . ?
C9 C10 C11 119.0(8) . . ?
C9 C10 H10A 102.8 . . ?
C11 C10 H10A 105.9 . . ?
C9 C10 H10B 120.2 . . ?
C11 C10 H10B 120.7 . . ?
H10A C10 H10B 58.0 . . ?
C10 C11 C6 123.1(8) . . ?
C10 C11 H11A 116.5 . . ?
C6 C11 H11A 94.2 . . ?
C10 C11 H11B 117.9 . . ?
C6 C11 H11B 119.0 . . ?
H11A C11 H11B 58.9 . . ?
N2 C12 C13 123.3(3) . . ?
N2 C12 H12A 118.4 . . ?
C13 C12 H12A 118.4 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 114.6(3) . . ?
C13 C14 C9 123.0(3) . . ?
C15 C14 C9 122.4(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
N2 C16 C15 123.8(3) . . ?
N2 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
O1 C17 O2 125.0(3) . . ?
O1 C17 C17 118.2(3) . 3_655 ?
O2 C17 C17 116.7(3) . 3_655 ?
C1 N1 C5 116.0(2) . . ?
C1 N1 Ag1 124.06(18) . . ?
C5 N1 Ag1 119.8(2) . . ?
C12 N2 C16 115.9(3) . . ?
C12 N2 Ag1 124.35(19) . 6_545 ?
C16 N2 Ag1 119.6(2) . 6_545 ?
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 2.160(2) . y
Ag1 N2 2.161(2) 6_665 y
Ag1 O1 2.702(3) . y
Ag1 O2 2.727(2) . y
C1 N1 1.325(3) . ?
C1 C2 1.380(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(4) . ?
C3 C6 1.478(3) . ?
C4 C5 1.363(4) . ?
C4 H4A 0.9300 . ?
C5 N1 1.333(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.412(10) . ?
C6 C11 1.429(9) . ?
C7 C8 1.387(12) . ?
C7 H7A 0.9598 . ?
C8 C9 1.354(10) . ?
C8 H8A 0.9600 . ?
C9 C10 1.371(10) . ?
C9 C14 1.478(4) . ?
C10 C11 1.381(12) . ?
C10 H10A 1.2654 . ?
C10 H10B 0.9600 . ?
C11 H11B 0.9599 . ?
C12 N2 1.318(4) . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.368(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(4) . ?
C15 C16 1.355(4) . ?
C15 H15A 0.9300 . ?
C16 N2 1.330(4) . ?
C16 H16A 0.9300 . ?
C17 O1 1.231(4) . ?
C17 O2 1.251(4) . ?
C17 C17 1.536(7) 3_655 y
N2 Ag1 2.161(2) 6_545 ?
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 0.087 0.028 0.250 697 257 ' '
2 0.076 -0.066 0.750 697 257 ' '
