#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:28:34 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179503 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/00/4340098.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_4340098
loop_
_publ_author_name
'Handke, Marcel'
'Weber, Hanna'
'Lange, Marcus'
'Möllmer, Jens'
'Lincke, Jörg'
'Gläser, Roger'
'Staudt, Reiner'
'Krautscheid, Harald'
_publ_section_title
;
 Network Flexibility: Control of Gate Opening in an Isostructural Series
 of Ag-MOFs by Linker Substitution.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7599
_journal_page_last               7607
_journal_paper_doi               10.1021/ic500908r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H38 Ag2 N8 O6'
_chemical_formula_sum            'C40 H38 Ag2 N8 O6'
_chemical_formula_weight         942.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c 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                   28.6610(16)
_cell_length_b                   28.6610(16)
_cell_length_c                   22.9776(12)
_cell_measurement_reflns_used    57084
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      1.42
_cell_volume                     18875.0(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA, STOE X-RED'
_computing_molecular_graphics    'DIAMOND 3.2e'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement
'SHELXL-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_solution
'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'ω 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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28453
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+64.1796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3434
_reflns_number_total             4162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500908r_si_002.cif
_cod_data_source_block           compound_15
_cod_depositor_comments
'Adding full bibliography for 4340086--4340098.cif.'
_cod_original_sg_symbol_H-M      'I 41/acd'
_cod_database_code               4340098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x, y+1/2, -z'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
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
C1 C 0.6220(2) 0.66012(19) 0.7315(2) 0.0512(12) Uani 1 1 d .
C2 C 0.57985(19) 0.63002(18) 0.73473(19) 0.0488(11) Uani 1 1 d .
C3 C 0.57084(19) 0.60331(18) 0.78439(19) 0.0486(11) Uani 1 1 d .
H3 H 0.5910 0.6049 0.8171 0.058 Uiso 1 1 calc R
C4 C 0.53227(18) 0.57459(18) 0.78532(19) 0.0473(11) Uani 1 1 d .
C5 C 0.50153(19) 0.56967(19) 0.73826(19) 0.0502(12) Uani 1 1 d .
H5 H 0.4755 0.5492 0.7400 0.060 Uiso 1 1 calc R
C6 C 0.51100(19) 0.59649(19) 0.6884(2) 0.0512(12) Uani 1 1 d .
C7 C 0.54875(19) 0.62696(19) 0.6880(2) 0.0528(13) Uani 1 1 d .
H7 H 0.5536 0.6463 0.6550 0.063 Uiso 1 1 calc R
C8 C 0.4648(2) 0.6419(2) 0.8802(3) 0.0768(18) Uani 1 1 d .
H8A H 0.4746 0.6425 0.9211 0.115 Uiso 1 1 calc R
H8B H 0.4396 0.6646 0.8743 0.115 Uiso 1 1 calc R
H8C H 0.4914 0.6501 0.8554 0.115 Uiso 1 1 calc R
C9 C 0.4476(2) 0.5934(2) 0.8646(2) 0.0619(15) Uani 1 1 d .
H9A H 0.4200 0.5857 0.8887 0.074 Uiso 1 1 calc R
H9B H 0.4379 0.5929 0.8233 0.074 Uiso 1 1 calc R
C10 C 0.48458(19) 0.5579(2) 0.8742(2) 0.0516(12) Uani 1 1 d .
C11 C 0.54964(19) 0.51634(19) 0.8647(2) 0.0483(11) Uani 1 1 d .
C12 C 0.5928(2) 0.4974(2) 0.8383(2) 0.0565(13) Uani 1 1 d .
H12A H 0.6139 0.5238 0.8293 0.068 Uiso 1 1 calc R
H12B H 0.5845 0.4823 0.8009 0.068 Uiso 1 1 calc R
C13 C 0.6192(2) 0.4624(2) 0.8755(2) 0.0613(14) Uani 1 1 d .
H13A H 0.6306 0.4778 0.9108 0.092 Uiso 1 1 calc R
H13B H 0.6457 0.4500 0.8534 0.092 Uiso 1 1 calc R
H13C H 0.5983 0.4367 0.8863 0.092 Uiso 1 1 calc R
C14 C 0.4447(2) 0.5713(2) 0.6280(2) 0.0649(15) Uani 1 1 d .
C15 C 0.4231(2) 0.5763(2) 0.5688(2) 0.0613(14) Uani 1 1 d .
C16 C 0.4400(2) 0.6055(3) 0.5269(3) 0.080(2) Uani 1 1 d .
H16 H 0.4672 0.6233 0.5347 0.096 Uiso 1 1 calc R
C17 C 0.4183(3) 0.6098(3) 0.4735(3) 0.091(2) Uani 1 1 d .
H17 H 0.4302 0.6307 0.4450 0.110 Uiso 1 1 calc R
C18 C 0.3789(2) 0.5833(3) 0.4618(3) 0.0766(18) Uani 1 1 d .
H18 H 0.3633 0.5864 0.4255 0.092 Uiso 1 1 calc R
C19 C 0.3629(3) 0.5531(3) 0.5025(3) 0.090(2) Uani 1 1 d .
H19 H 0.3361 0.5346 0.4943 0.107 Uiso 1 1 calc R
C20 C 0.3847(3) 0.5490(3) 0.5548(3) 0.093(2) Uani 1 1 d .
H20 H 0.3734 0.5269 0.5824 0.112 Uiso 1 1 calc R
Ag1 Ag 0.715809(16) 0.701868(17) 0.743511(16) 0.0597(2) Uani 1 1 d .
N1 N 0.48939(16) 0.53156(16) 0.92009(17) 0.0541(11) Uani 1 1 d .
N2 N 0.52998(16) 0.50567(15) 0.91400(17) 0.0515(10) Uani 1 1 d .
N3 N 0.52155(15) 0.54939(16) 0.83805(17) 0.0499(10) Uani 1 1 d .
N4 N 0.48432(17) 0.59397(17) 0.63735(17) 0.0576(12) Uani 1 1 d .
H4 H 0.4954 0.6096 0.6074 0.069 Uiso 1 1 calc R
O1 O 0.65777(13) 0.64726(14) 0.75917(15) 0.0580(9) Uani 1 1 d .
O2 O 0.61951(15) 0.69722(13) 0.70116(15) 0.0593(10) Uani 1 1 d .
O3 O 0.42640(18) 0.5462(2) 0.66512(18) 0.0945(17) 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'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 '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
O1 C1 O2 124.3(5) . .
O1 C1 C2 117.7(5) . .
O2 C1 C2 117.9(5) . .
C3 C2 C7 118.3(5) . .
C3 C2 C1 120.6(5) . .
C7 C2 C1 121.0(4) . .
C4 C3 C2 119.2(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 123.5(4) . .
C3 C4 N3 118.8(4) . .
C5 C4 N3 117.6(4) . .
C4 C5 C6 116.9(5) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
C7 C6 N4 116.8(4) . .
C7 C6 C5 119.9(5) . .
N4 C6 C5 123.2(5) . .
C6 C7 C2 122.0(5) . .
C6 C7 H7 119.0 . .
C2 C7 H7 119.0 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C8 111.1(5) . .
C10 C9 H9A 109.4 . .
C8 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N1 C10 N3 107.8(5) . .
N1 C10 C9 126.3(5) . .
N3 C10 C9 125.7(4) . .
N2 C11 N3 107.1(4) . .
N2 C11 C12 129.2(5) . .
N3 C11 C12 123.7(4) . .
C11 C12 C13 115.3(4) . .
C11 C12 H12A 108.5 . .
C13 C12 H12A 108.5 . .
C11 C12 H12B 108.5 . .
C13 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 C14 N4 122.5(5) . .
O3 C14 C15 120.5(5) . .
N4 C14 C15 117.0(5) . .
C16 C15 C20 117.7(5) . .
C16 C15 C14 123.4(6) . .
C20 C15 C14 118.9(5) . .
C15 C16 C17 121.5(7) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 C18 119.3(7) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C19 C18 C17 119.5(6) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 120.7(7) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C15 121.3(7) . .
C19 C20 H20 119.4 . .
C15 C20 H20 119.4 . .
N2 Ag1 N1 126.54(16) 4_564 28_657
N2 Ag1 O1 131.14(14) 4_564 .
N1 Ag1 O1 102.09(14) 28_657 .
C10 N1 N2 108.5(4) . .
C10 N1 Ag1 129.9(4) . 18_577
N2 N1 Ag1 120.4(3) . 18_577
C11 N2 N1 109.0(4) . .
C11 N2 Ag1 137.5(4) . 2_645
N1 N2 Ag1 112.9(3) . 2_645
C10 N3 C11 107.7(4) . .
C10 N3 C4 125.8(4) . .
C11 N3 C4 126.1(4) . .
C14 N4 C6 128.9(5) . .
C14 N4 H4 115.5 . .
C6 N4 H4 115.5 . .
C1 O1 Ag1 108.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.263(7) .
C1 O2 1.273(6) .
C1 C2 1.485(7) .
C2 C3 1.398(7) .
C2 C7 1.398(7) .
C3 C4 1.378(7) .
C3 H3 0.9500 .
C4 C5 1.402(7) .
C4 N3 1.444(6) .
C5 C6 1.406(7) .
C5 H5 0.9500 .
C6 C7 1.390(8) .
C6 N4 1.402(6) .
C7 H7 0.9500 .
C8 C9 1.519(10) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.486(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N1 1.303(6) .
C10 N3 1.369(7) .
C11 N2 1.302(6) .
C11 N3 1.386(7) .
C11 C12 1.480(7) .
C12 C13 1.523(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 O3 1.233(7) .
C14 N4 1.326(8) .
C14 C15 1.501(8) .
C15 C16 1.364(8) .
C15 C20 1.389(9) .
C16 C17 1.383(9) .
C16 H16 0.9500 .
C17 C18 1.386(10) .
C17 H17 0.9500 .
C18 C19 1.355(10) .
C18 H18 0.9500 .
C19 C20 1.362(9) .
C19 H19 0.9500 .
C20 H20 0.9500 .
Ag1 N2 2.217(4) 4_564
Ag1 N1 2.259(4) 28_657
Ag1 O1 2.312(4) .
N1 N2 1.387(6) .
N1 Ag1 2.259(4) 18_577
N2 Ag1 2.217(4) 2_645
N4 H4 0.8800 .
