#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:02:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179464 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/61/4336104.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_4336104
loop_
_publ_author_name
'Li Yu'
'Mian Li'
'Xiao-Ping Zhou'
'Dan Li'
_publ_section_title
;
 Hybrid Inorganic-Organic Polyrotaxane, Pseudorotaxane, and Sandwich
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10232
_journal_page_last               10234
_journal_paper_doi               10.1021/ic401722c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C48 H40 Ag2 I6 N4'
_chemical_formula_sum            'C48 H40 Ag2 I6 N4'
_chemical_formula_weight         1649.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.569(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7926(2)
_cell_length_b                   12.9547(3)
_cell_length_c                   18.1241(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2498.76(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9109
_diffrn_reflns_theta_full        73.31
_diffrn_reflns_theta_max         73.31
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    35.668
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.343
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0677
_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)+(0.1519P)²+8.7934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2288
_reflns_number_gt                3920
_reflns_number_total             4859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401722c_si_001_5.cif
_cod_data_source_block           complex_7
_cod_database_code               4336104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.46332(10) 0.61743(8) 0.48359(6) 0.0764(3) Uani 1 1 d .
C1 C -0.3230(9) 1.3153(8) -0.2828(6) 0.048(2) Uani 1 1 d .
H1A H -0.2671 1.3741 -0.2723 0.057 Uiso 1 1 calc R
H1B H -0.3322 1.3001 -0.3359 0.057 Uiso 1 1 calc R
C2 C -0.2680(9) 1.2236(7) -0.2383(5) 0.0432(19) Uani 1 1 d .
C3 C -0.1839(9) 1.1582(8) -0.2656(5) 0.0429(19) Uani 1 1 d .
H3 H -0.1632 1.1717 -0.3125 0.051 Uiso 1 1 calc R
C4 C -0.1305(8) 1.0748(8) -0.2263(6) 0.045(2) Uani 1 1 d .
H4 H -0.0741 1.0337 -0.2467 0.053 Uiso 1 1 calc R
C5 C -0.1597(8) 1.0502(7) -0.1551(5) 0.0385(18) Uani 1 1 d .
C6 C -0.2450(8) 1.1175(8) -0.1278(5) 0.044(2) Uani 1 1 d .
H6 H -0.2666 1.1034 -0.0812 0.053 Uiso 1 1 calc R
C7 C -0.2961(10) 1.2001(9) -0.1652(6) 0.055(2) Uani 1 1 d .
H7 H -0.3502 1.2426 -0.1440 0.066 Uiso 1 1 calc R
C8 C -0.1098(8) 0.9593(7) -0.1130(5) 0.0401(19) Uani 1 1 d .
C9 C -0.1858(9) 0.9035(10) -0.0724(7) 0.058(3) Uani 1 1 d .
H9 H -0.2683 0.9248 -0.0731 0.070 Uiso 1 1 calc R
C10 C -0.1428(9) 0.8183(9) -0.0317(7) 0.058(3) Uani 1 1 d .
H10 H -0.1967 0.7827 -0.0057 0.069 Uiso 1 1 calc R
C11 C -0.0207(8) 0.7840(7) -0.0284(5) 0.0419(19) Uani 1 1 d .
C12 C 0.0576(9) 0.8402(8) -0.0675(7) 0.052(2) Uani 1 1 d .
H12 H 0.1411 0.8204 -0.0645 0.063 Uiso 1 1 calc R
C13 C 0.0134(8) 0.9249(9) -0.1106(6) 0.049(2) Uani 1 1 d .
H13 H 0.0661 0.9591 -0.1381 0.058 Uiso 1 1 calc R
C14 C 0.0286(9) 0.6874(8) 0.0139(6) 0.049(2) Uani 1 1 d .
H14A H 0.0291 0.6304 -0.0207 0.059 Uiso 1 1 calc R
H14B H 0.1140 0.6987 0.0392 0.059 Uiso 1 1 calc R
C15 C -0.1498(10) 0.5968(8) 0.0494(6) 0.050(2) Uani 1 1 d .
H15 H -0.1569 0.5605 0.0047 0.060 Uiso 1 1 calc R
C16 C -0.2375(10) 0.5840(8) 0.0949(6) 0.050(2) Uani 1 1 d .
H16 H -0.3037 0.5382 0.0811 0.060 Uiso 1 1 calc R
C17 C -0.2290(7) 0.6385(7) 0.1618(5) 0.0381(17) Uani 1 1 d .
C18 C -0.1250(9) 0.7016(9) 0.1816(6) 0.053(2) Uani 1 1 d .
H18 H -0.1135 0.7364 0.2271 0.063 Uiso 1 1 calc R
C19 C -0.0392(9) 0.7130(9) 0.1344(6) 0.051(2) Uani 1 1 d .
H19 H 0.0295 0.7564 0.1478 0.061 Uiso 1 1 calc R
C20 C -0.3361(8) 0.6384(8) 0.2049(5) 0.0422(19) Uani 1 1 d .
C21 C -0.4322(9) 0.5679(8) 0.1877(7) 0.053(2) Uani 1 1 d .
H21 H -0.4243 0.5124 0.1562 0.063 Uiso 1 1 calc R
C22 C -0.5404(10) 0.5811(9) 0.2180(7) 0.055(2) Uani 1 1 d .
H22 H -0.6057 0.5340 0.2066 0.066 Uiso 1 1 calc R
C23 C -0.4569(9) 0.7228(8) 0.2843(6) 0.051(2) Uani 1 1 d .
H23 H -0.4643 0.7742 0.3191 0.061 Uiso 1 1 calc R
C24 C -0.3466(9) 0.7138(9) 0.2559(6) 0.050(2) Uani 1 1 d .
H24 H -0.2801 0.7586 0.2713 0.061 Uiso 1 1 calc R
I1 I 0.37135(10) 0.45315(7) 0.39224(5) 0.0783(3) Uani 1 1 d .
I2 I 0.42473(9) 0.82398(6) 0.47758(5) 0.0713(3) Uani 1 1 d .
I3 I 0.14066(6) 0.45394(5) 0.16102(4) 0.0524(2) Uani 1 1 d .
N1 N -0.0532(7) 0.6621(6) 0.0694(5) 0.0424(16) Uani 1 1 d .
N2 N -0.5527(7) 0.6596(6) 0.2628(5) 0.0436(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
I2 Ag1 I1 134.12(5) . .
I2 Ag1 I1 115.52(5) . 3_666
I1 Ag1 I1 110.36(4) . 3_666
I2 Ag1 Ag1 170.57(7) . 3_666
I1 Ag1 Ag1 55.29(4) . 3_666
I1 Ag1 Ag1 55.07(4) 3_666 3_666
N2 C1 C2 109.5(7) 3_475 .
C3 C2 C7 116.7(9) . .
C3 C2 C1 120.9(8) . .
C7 C2 C1 122.4(8) . .
C4 C3 C2 122.6(9) . .
C3 C4 C5 121.0(8) . .
C6 C5 C4 115.9(8) . .
C6 C5 C8 121.3(8) . .
C4 C5 C8 122.7(8) . .
C7 C6 C5 123.6(9) . .
C6 C7 C2 120.2(9) . .
C9 C8 C13 117.4(9) . .
C9 C8 C5 119.8(8) . .
C13 C8 C5 122.8(8) . .
C10 C9 C8 121.8(8) . .
C9 C10 C11 121.3(9) . .
C10 C11 C12 117.6(9) . .
C10 C11 C14 122.6(9) . .
C12 C11 C14 119.8(8) . .
C13 C12 C11 121.2(8) . .
C12 C13 C8 120.5(9) . .
N1 C14 C11 109.1(7) . .
N1 C15 C16 119.9(9) . .
C15 C16 C17 120.8(9) . .
C18 C17 C16 117.2(9) . .
C18 C17 C20 121.8(9) . .
C16 C17 C20 120.5(8) . .
C19 C18 C17 120.3(10) . .
N1 C19 C18 120.5(9) . .
C24 C20 C21 119.0(9) . .
C24 C20 C17 120.7(9) . .
C21 C20 C17 120.0(9) . .
C20 C21 C22 118.8(10) . .
N2 C22 C21 121.2(10) . .
N2 C23 C24 121.2(9) . .
C20 C24 C23 119.2(9) . .
Ag1 I1 Ag1 69.64(4) . 3_666
C19 N1 C15 121.1(8) . .
C19 N1 C14 119.8(8) . .
C15 N1 C14 118.6(9) . .
C22 N2 C23 120.2(8) . .
C22 N2 C1 120.4(9) . 3_475
C23 N2 C1 119.1(8) . 3_475
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I2 2.7075(13) .
Ag1 I1 2.7765(16) .
Ag1 I1 2.7837(14) 3_666
Ag1 Ag1 3.175(2) 3_666
C1 N2 1.483(11) 3_475
C1 C2 1.503(14) .
C2 C3 1.391(13) .
C2 C7 1.440(14) .
C3 C4 1.367(15) .
C4 C5 1.415(13) .
C5 C6 1.415(12) .
C5 C8 1.457(13) .
C6 C7 1.337(15) .
C8 C9 1.392(13) .
C8 C13 1.396(12) .
C9 C10 1.365(15) .
C10 C11 1.382(13) .
C11 C12 1.395(14) .
C11 C14 1.517(14) .
C12 C13 1.385(15) .
C14 N1 1.481(12) .
C15 N1 1.344(13) .
C15 C16 1.366(14) .
C16 C17 1.392(14) .
C17 C18 1.387(13) .
C17 C20 1.499(12) .
C18 C19 1.368(15) .
C19 N1 1.336(13) .
C20 C24 1.362(15) .
C20 C21 1.378(14) .
C21 C22 1.381(14) .
C22 N2 1.323(15) .
C23 N2 1.325(13) .
C23 C24 1.379(14) .
I1 Ag1 2.7837(14) 3_666
N2 C1 1.483(11) 3_475
