#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180265 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/51/7115158.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_7115158
loop_
_publ_author_name
'Bu, Xian-He'
'Tanaka, Kentaro'
'Shionoya, Mitsuhiko'
'Biradha, Kumar'
'Yamaguchi, Tadashi'
'Nishimura, Mayumi'
'Ito, Tasuku'
_publ_section_title
;
 A novel polymeric AgI complex consisting of two three-dimensional
 networks which are enantiometric and interpenetrating
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1953
_journal_paper_doi               10.1039/b003183f
_journal_year                    2000
_chemical_formula_sum            'C51 H30 Ag3 Cl6 N14.92 O12'
_chemical_formula_weight         1580.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            12
_cell_length_a                   32.2230(19)
_cell_length_b                   32.2230(19)
_cell_length_c                   20.8273(18)
_cell_measurement_temperature    193(2)
_cell_volume                     18728(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47197
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_correction_T_min  0.7870
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9353
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9985
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          4.673
_refine_ls_shift/su_mean         0.292
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2640
_reflns_number_gt                4811
_reflns_number_total             9985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003183f.txt
_cod_data_source_block           bk521
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7115158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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 0.14932(3) 0.04590(3) 0.23113(4) 0.0489(3) Uani 1 1 d .
Ag2 Ag 0.37039(3) 0.04775(3) 0.33030(4) 0.0511(3) Uani 1 1 d .
N1C N 0.4181(4) -0.0358(5) 0.9053(7) 0.047(3) Uani 0.66 1 d P
O1C O 0.3946(5) -0.0604(8) 0.8629(9) 0.084(6) Uani 0.50 1 d P
O2C O 0.3923(6) -0.0702(6) 0.9470(12) 0.100(7) Uani 0.50 1 d P
O3C O 0.4600(3) -0.0185(4) 0.9174(5) 0.028(2) Uani 0.50 1 d P
O4C O 0.4044(6) -0.0087(9) 0.8963(12) 0.121(9) Uani 0.50 1 d P
O1W O 0.7353(6) -0.1176(5) 0.3576(7) 0.184(7) Uani 1 1 d .
O2W O 0.8118(14) -0.1408(12) 0.3938(14) 0.39(2) Uani 1 1 d .
N1A N 0.0000 0.0000 0.0966(7) 0.051(4) Uani 1 3 d S
O1A O 0.0374(3) 0.0398(3) 0.0992(4) 0.085(3) Uani 1 1 d .
C1B C 0.8185(9) 0.2129(8) 0.3162(13) 0.175(11) Uani 1 1 d D
H1B1 H 0.800(8) 0.219(8) 0.283(11) 0.210 Uiso 1 1 calc .
H1B2 H 0.853(8) 0.234(8) 0.308(11) 0.210 Uiso 1 1 calc .
Cl1B Cl 0.8016(3) 0.2232(2) 0.4018(4) 0.211(4) Uani 1 1 d D
Cl2B Cl 0.8037(2) 0.1548(2) 0.3176(3) 0.167(2) Uani 1 1 d D
C1A C 0.757(2) -0.0129(7) 0.3959(15) 0.42(5) Uani 1 1 d D
H1A1 H 0.72(2) -0.02(2) 0.41(3) 0.505 Uiso 1 1 calc .
H1A2 H 0.76(2) -0.04(2) 0.38(3) 0.505 Uiso 1 1 calc .
Cl1A Cl 0.7804(3) 0.0416(3) 0.3336(4) 0.209(4) Uani 1 1 d D
Cl2A Cl 0.7948(5) 0.0135(5) 0.4573(8) 0.398(8) Uani 1 1 d D
O3D O 0.3467(7) 0.1322(6) 0.1770(14) 0.276(16) Uani 1 1 d .
N1D N 0.3893(7) 0.1527(6) 0.1650(9) 0.131(6) Uani 1 1 d .
O1D O 0.4063(11) 0.1927(8) 0.1451(18) 0.44(2) Uani 1 1 d .
O2D O 0.4064(9) 0.1292(15) 0.180(2) 0.59(4) Uani 1 1 d .
N11 N 0.3039(3) 0.0585(3) 0.3094(4) 0.0421(19) Uani 1 1 d .
N12 N 0.2205(3) 0.0574(3) 0.2686(4) 0.0398(18) Uani 1 1 d .
C11 C 0.2459(3) 0.0473(3) 0.2283(4) 0.0321(19) Uani 1 1 d .
C12 C 0.2876(3) 0.0474(3) 0.2493(4) 0.035(2) Uani 1 1 d .
C13 C 0.2789(3) 0.0709(3) 0.3494(4) 0.041(2) Uani 1 1 d .
C14 C 0.2955(4) 0.0842(4) 0.4142(5) 0.059(3) Uani 1 1 d .
H14 H 0.3241 0.0853 0.4279 0.071 Uiso 1 1 calc R
C15 C 0.2700(5) 0.0952(5) 0.4556(5) 0.072(4) Uani 1 1 d .
H15 H 0.2803 0.1024 0.4990 0.086 Uiso 1 1 calc R
C16 C 0.2284(5) 0.0961(5) 0.4358(5) 0.079(4) Uani 1 1 d .
H16 H 0.2122 0.1057 0.4652 0.095 Uiso 1 1 calc R
C17 C 0.2108(4) 0.0829(4) 0.3726(5) 0.066(3) Uani 1 1 d .
H17 H 0.1825 0.0825 0.3591 0.079 Uiso 1 1 calc R
C18 C 0.2370(3) 0.0702(4) 0.3303(4) 0.044(2) Uani 1 1 d .
N21 N 0.1890(3) 0.0333(3) 0.1456(4) 0.0385(18) Uani 1 1 d .
N22 N 0.2421(3) 0.0126(3) 0.0576(3) 0.0348(17) Uani 1 1 d .
C21 C 0.2565(3) 0.0244(3) 0.1172(4) 0.0299(18) Uani 1 1 d .
C22 C 0.2292(3) 0.0352(3) 0.1632(4) 0.035(2) Uani 1 1 d .
C23 C 0.1737(3) 0.0223(3) 0.0829(4) 0.036(2) Uani 1 1 d .
C24 C 0.1320(3) 0.0204(4) 0.0642(5) 0.048(2) Uani 1 1 d .
H24 H 0.1134 0.0264 0.0941 0.058 Uiso 1 1 calc R
C25 C 0.1178(4) 0.0097(4) 0.0015(6) 0.062(3) Uani 1 1 d .
H25 H 0.0889 0.0085 -0.0116 0.075 Uiso 1 1 calc R
C26 C 0.1433(5) 0.0007(5) -0.0425(5) 0.067(3) Uani 1 1 d .
H26 H 0.1322 -0.0063 -0.0856 0.081 Uiso 1 1 calc R
C27 C 0.1854(4) 0.0014(4) -0.0259(5) 0.058(3) Uani 1 1 d .
H27 H 0.2029 -0.0053 -0.0568 0.069 Uiso 1 1 calc R
C28 C 0.2016(3) 0.0125(3) 0.0386(4) 0.040(2) Uani 1 1 d .
N31 N 0.3223(2) 0.0119(3) 0.0979(3) 0.0349(17) Uani 1 1 d .
N32 N 0.3522(2) 0.0320(3) 0.2259(3) 0.0365(17) Uani 1 1 d .
C31 C 0.3146(3) 0.0344(3) 0.2048(4) 0.0326(19) Uani 1 1 d .
C32 C 0.2996(3) 0.0232(3) 0.1390(4) 0.0301(18) Uani 1 1 d .
C33 C 0.3616(3) 0.0103(3) 0.1182(4) 0.037(2) Uani 1 1 d .
C34 C 0.3866(4) -0.0023(4) 0.0754(5) 0.048(2) Uani 1 1 d .
H34 H 0.3765 -0.0098 0.0320 0.058 Uiso 1 1 calc R
C35 C 0.4268(4) -0.0038(4) 0.0971(6) 0.054(3) Uani 1 1 d .
H35 H 0.4444 -0.0115 0.0678 0.065 Uiso 1 1 calc R
C36 C 0.4414(4) 0.0059(4) 0.1606(6) 0.052(3) Uani 1 1 d .
H36 H 0.4688 0.0046 0.1742 0.062 Uiso 1 1 calc R
C37 C 0.4169(3) 0.0173(3) 0.2036(5) 0.046(2) Uani 1 1 d .
H37 H 0.4269 0.0237 0.2472 0.055 Uiso 1 1 calc R
C38 C 0.3764(3) 0.0195(3) 0.1830(4) 0.037(2) Uani 1 1 d .
N41 N 0.0234(2) 0.0949(2) 0.2369(4) 0.0371(18) Uani 1 1 d .
N42 N 0.0956(2) 0.0712(3) 0.2364(4) 0.0356(17) Uani 1 1 d .
C41 C 0.0495(3) 0.0372(3) 0.2400(4) 0.0310(19) Uani 1 1 d .
C42 C 0.0134(3) 0.0500(3) 0.2407(4) 0.0298(18) Uani 1 1 d .
C43 C 0.0696(3) 0.1290(3) 0.2332(5) 0.043(2) Uani 1 1 d .
C44 C 0.0828(4) 0.1784(4) 0.2267(6) 0.062(3) Uani 1 1 d .
H44 H 0.0589 0.1875 0.2277 0.074 Uiso 1 1 calc R
C45 C 0.1293(4) 0.2120(4) 0.2193(7) 0.068(3) Uani 1 1 d .
H45 H 0.1375 0.2444 0.2128 0.081 Uiso 1 1 calc R
C46 C 0.1654(4) 0.2006(4) 0.2210(7) 0.075(4) Uani 1 1 d .
H46 H 0.1979 0.2255 0.2176 0.090 Uiso 1 1 calc R
C47 C 0.1552(3) 0.1540(3) 0.2274(6) 0.056(3) Uani 1 1 d .
H47 H 0.1802 0.1465 0.2283 0.067 Uiso 1 1 calc R
C48 C 0.1064(3) 0.1172(3) 0.2326(5) 0.040(2) 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'
Cl Cl 0.1484 0.1585 '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
N42 Ag1 N12 145.0(3) . .
N42 Ag1 N21 133.1(3) . .
N12 Ag1 N21 72.3(3) . .
N42 Ag1 N41 72.5(2) . 3
N12 Ag1 N41 129.7(3) . 3
N21 Ag1 N41 106.5(3) . 3
N32 Ag2 N22 137.5(3) . 6
N32 Ag2 N31 142.5(3) . 6
N22 Ag2 N31 72.4(2) 6 6
N32 Ag2 N11 72.7(3) . .
N22 Ag2 N11 131.0(3) 6 .
N31 Ag2 N11 106.1(3) 6 .
O1C N1C O3C 131.9(14) . .
O1C N1C O4C 91.5(19) . .
O3C N1C O4C 116.1(16) . .
O1C N1C O2C 90.4(17) . .
O3C N1C O2C 109.7(15) . .
O4C N1C O2C 114.7(15) . .
N1C O1C O2C 48.2(11) . .
N1C O1C O4C 44.2(11) . .
O2C O1C O4C 74.9(12) . .
N1C O2C O1C 41.4(11) . .
N1C O4C O1C 44.3(14) . .
O1A N1A O1A 119.82(12) 2 .
O1A N1A O1A 119.81(12) 2 3
O1A N1A O1A 119.81(12) . 3
Cl2B C1B Cl1B 103.0(13) . .
Cl2A C1A Cl1A 101.0(14) . .
O2D N1D O1D 132(3) . .
O2D N1D O3D 111(2) . .
O1D N1D O3D 116(3) . .
C12 N11 C13 116.4(8) . .
C12 N11 Ag2 113.2(6) . .
C13 N11 Ag2 130.2(6) . .
C11 N12 C18 118.2(7) . .
C11 N12 Ag1 116.2(6) . .
C18 N12 Ag1 125.4(6) . .
N12 C11 C12 120.6(8) . .
N12 C11 C22 118.0(8) . .
C12 C11 C22 121.4(8) . .
N11 C12 C11 122.5(8) . .
N11 C12 C31 117.3(8) . .
C11 C12 C31 120.2(8) . .
N11 C13 C18 122.3(8) . .
N11 C13 C14 118.7(9) . .
C18 C13 C14 118.9(9) . .
C15 C14 C13 119.6(11) . .
C14 C15 C16 121.5(11) . .
C15 C16 C17 120.4(10) . .
C16 C17 C18 117.5(11) . .
N12 C18 C13 119.8(8) . .
N12 C18 C17 118.2(9) . .
C13 C18 C17 122.0(9) . .
C22 N21 C23 119.5(8) . .
C22 N21 Ag1 112.9(6) . .
C23 N21 Ag1 127.6(6) . .
C21 N22 C28 118.5(7) . .
C21 N22 Ag2 115.6(5) . 8_544
C28 N22 Ag2 125.8(6) . 8_544
N22 C21 C22 121.4(8) . .
N22 C21 C32 119.0(7) . .
C22 C21 C32 119.4(7) . .
N21 C22 C21 120.2(8) . .
N21 C22 C11 120.1(8) . .
C21 C22 C11 119.7(8) . .
N21 C23 C24 119.8(8) . .
N21 C23 C28 119.1(8) . .
C24 C23 C28 121.1(9) . .
C25 C24 C23 118.7(10) . .
C24 C25 C26 122.4(11) . .
C27 C26 C25 121.3(11) . .
C26 C27 C28 118.2(10) . .
N22 C28 C27 120.4(8) . .
N22 C28 C23 121.3(8) . .
C27 C28 C23 118.3(8) . .
C32 N31 C33 118.4(8) . .
C32 N31 Ag2 114.4(6) . 8_544
C33 N31 Ag2 127.0(6) . 8_544
C31 N32 C38 117.9(8) . .
C31 N32 Ag2 116.9(6) . .
C38 N32 Ag2 125.2(6) . .
N32 C31 C32 120.4(8) . .
N32 C31 C12 119.7(8) . .
C32 C31 C12 119.9(7) . .
N31 C32 C31 122.2(8) . .
N31 C32 C21 118.4(7) . .
C31 C32 C21 119.4(7) . .
N31 C33 C34 119.9(8) . .
N31 C33 C38 120.6(8) . .
C34 C33 C38 119.4(8) . .
C35 C34 C33 119.0(10) . .
C34 C35 C36 121.3(9) . .
C37 C36 C35 120.8(9) . .
C36 C37 C38 119.3(10) . .
N32 C38 C33 120.4(8) . .
N32 C38 C37 119.4(8) . .
C33 C38 C37 120.2(8) . .
C42 N41 C43 117.7(7) . .
C42 N41 Ag1 113.6(5) . 2
C43 N41 Ag1 128.6(6) . 2
C41 N42 C48 118.4(7) . .
C41 N42 Ag1 116.6(6) . .
C48 N42 Ag1 124.9(5) . .
N42 C41 C42 120.1(8) . .
N42 C41 C42 119.5(7) . 3
C42 C41 C42 120.4(8) . 3
N41 C42 C41 122.3(8) . .
N41 C42 C41 117.9(7) . 2
C41 C42 C41 119.6(8) . 2
N41 C43 C44 120.4(9) . .
N41 C43 C48 121.2(8) . .
C44 C43 C48 118.3(8) . .
C45 C44 C43 119.7(10) . .
C44 C45 C46 121.9(10) . .
C47 C46 C45 121.2(10) . .
C46 C47 C48 118.7(10) . .
N42 C48 C47 119.6(8) . .
N42 C48 C43 120.4(8) . .
C47 C48 C43 120.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N42 2.254(7) .
Ag1 N12 2.271(7) .
Ag1 N21 2.343(7) .
Ag1 N41 2.386(7) 3
Ag2 N32 2.242(7) .
Ag2 N22 2.275(7) 6
Ag2 N31 2.342(7) 6
Ag2 N11 2.376(8) .
N1C O1C 1.17(2) .
N1C O3C 1.202(15) .
N1C O4C 1.17(3) .
N1C O2C 1.32(2) .
O1C O2C 1.78(3) .
O1C O4C 1.68(3) .
N1A O1A 1.247(8) 2
N1A O1A 1.247(8) .
N1A O1A 1.247(8) 3
C1B Cl2B 1.69(2) .
C1B Cl1B 1.94(3) .
C1A Cl2A 1.67(2) .
C1A Cl1A 2.00(3) .
O3D N1D 1.22(2) .
N1D O2D 1.18(3) .
N1D O1D 1.20(2) .
N11 C12 1.335(11) .
N11 C13 1.350(11) .
N12 C11 1.325(11) .
N12 C18 1.372(12) .
C11 C12 1.411(12) .
C11 C22 1.439(12) .
C12 C31 1.469(12) .
C13 C18 1.397(13) .
C13 C14 1.436(13) .
C14 C15 1.353(15) .
C15 C16 1.419(17) .
C16 C17 1.410(16) .
C17 C18 1.414(14) .
N21 C22 1.320(11) .
N21 C23 1.376(11) .
N22 C21 1.313(11) .
N22 C28 1.362(11) .
N22 Ag2 2.276(7) 8_544
C21 C22 1.456(12) .
C21 C32 1.477(11) .
C23 C24 1.370(12) .
C23 C28 1.429(12) .
C24 C25 1.370(15) .
C25 C26 1.357(16) .
C26 C27 1.390(15) .
C27 C28 1.421(13) .
N31 C32 1.293(10) .
N31 C33 1.362(11) .
N31 Ag2 2.342(7) 8_544
N32 C31 1.325(10) .
N32 C38 1.372(11) .
C31 C32 1.438(12) .
C33 C34 1.391(12) .
C33 C38 1.412(12) .
C34 C35 1.393(14) .
C35 C36 1.386(15) .
C36 C37 1.361(14) .
C37 C38 1.410(13) .
N41 C42 1.320(10) .
N41 C43 1.338(11) .
N41 Ag1 2.386(7) 2
N42 C41 1.336(10) .
N42 C48 1.345(11) .
C41 C42 1.412(11) .
C41 C42 1.469(11) 3
C42 C41 1.469(11) 2
C43 C44 1.435(13) .
C43 C48 1.415(12) .
C44 C45 1.349(15) .
C45 C46 1.385(16) .
C46 C47 1.373(15) .
C47 C48 1.423(12) .
