#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009061
loop_
_publ_author_name
'Zhao, Y.'
'Su, W.'
'Cao, R.'
'Hong, M.'
_publ_section_title
;
 Hexakis(tetraethylammonium)
 tri-\m~4~-iodo-di-\m~3~-iodo-hexakis[iodosilver(I)] iodide, (Et~4~
 N)~6~[Ag~6~I~11~]I
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900122
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C48 H120 Ag6 I12 N6'
_chemical_formula_iupac          (C~8~H~20~N)~6~[Ag~6~I~11~]I
_chemical_formula_moiety         'C48 H120 Ag6 I12 N6'
_chemical_formula_structural     'C48 H120 Ag6 I12 N6'
_chemical_formula_sum            'C48 H120 Ag6 I12 N6'
_chemical_formula_weight         2951.52
_chemical_name_common            'C48 H120 Ag6 I12 N6'
_chemical_name_systematic
;
Hexa-tetraethylammonium di-\u~3~iodo-tri\u~4~-iodohexkis(iodosilver(I)),
(Et~4~N)~6~[Ag~6~I~11~]I
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.750(3)
_cell_length_b                   19.750(3)
_cell_length_c                   12.240(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      12.2
_cell_volume                     4134.7(11)
_computing_cell_refinement
;
 Enraf-Nonius MolEN/VAX Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
CONTROL (Software Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
Enraf-Nonius MolEN/VAX Software (Enraf-Nonius, 1989)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enrf-Nonius CAD-4 II'
_diffrn_measurement_method       \w-2\q
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.904
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
empirical \y scans (North et al., 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0467P)^2^+4.1982P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                2228
_reflns_number_total             2228
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    qa0172.cif
_[local]_cod_data_source_block   QA0172
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4136.7(12)
_cod_database_code               2009061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0423(3) 0.0421(3) 0.0439(3) 0.0196(3) 0.000 0.000
I2 0.0587(3) 0.0450(2) 0.0550(3) 0.0256(2) 0.0055(2) -0.0017(2)
I3 0.0484(3) 0.0484(3) 0.0492(4) 0.02418(13) 0.000 0.000
I4 0.0521(4) 0.0521(4) 0.0442(5) 0.0260(2) 0.000 0.000
Ag1 0.0784(4) 0.0600(4) 0.0692(4) 0.0340(3) -0.0052(3) -0.0116(3)
N1 0.040(4) 0.045(4) 0.031(3) 0.026(3) 0.000 0.000
N2 0.037(3) 0.036(4) 0.035(3) 0.014(3) 0.000 0.000
C1 0.059(6) 0.046(6) 0.062(6) 0.007(5) 0.000 0.000
C2 0.051(7) 0.121(13) 0.117(12) -0.006(8) 0.000 0.000
C3 0.046(5) 0.067(6) 0.061(6) 0.030(5) 0.000 0.000
C4 0.079(9) 0.076(9) 0.087(9) 0.016(7) 0.000 0.000
C5 0.085(5) 0.073(5) 0.044(3) 0.053(4) -0.008(4) 0.001(3)
C6 0.112(7) 0.094(6) 0.038(4) 0.055(6) -0.001(4) 0.002(4)
C7 0.040(3) 0.040(3) 0.042(3) 0.016(3) -0.011(3) -0.010(3)
C8 0.059(4) 0.067(5) 0.046(4) 0.030(4) -0.012(3) -0.008(3)
C9 0.044(5) 0.027(4) 0.049(5) 0.012(4) 0.000 0.000
C10 0.055(6) 0.048(5) 0.071(6) 0.031(5) 0.000 0.000
C11 0.036(4) 0.053(5) 0.034(4) 0.015(4) 0.000 0.000
C12 0.056(6) 0.053(6) 0.063(6) 0.031(5) 0.000 0.000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I1 0.82073(3) 0.44244(3) 0.2500 0.0434(2) Uani d S 1 I
I2 0.73928(3) 0.59431(3) 0.47324(4) 0.0531(2) Uani d . 1 I
I3 0.6667 0.3333 0.54171(6) 0.0486(2) Uani d S 1 I
I4 0.0000 0.0000 0.5000 0.0494(2) Uani d S 1 I
Ag1 0.70153(4) 0.45404(4) 0.38074(5) 0.0695(2) Uani d . 1 Ag
N1 0.5297(4) 0.6232(4) 0.2500 0.0367(15) Uani d S 1 N
N2 0.9520(4) 0.7673(4) 0.2500 0.0379(15) Uani d S 1 N
C1 0.5839(6) 0.7106(6) 0.2500 0.064(3) Uani d S 1 C
H1A 0.5725 0.7322 0.1861 0.077 Uiso calc PR 0.50 H
H1B 0.5725 0.7322 0.3139 0.077 Uiso calc PR 0.50 H
C2 0.6700(7) 0.7372(9) 0.2500 0.118(6) Uani d S 1 C
H2A 0.6997 0.7933 0.2500 0.178 Uiso calc SR 1 H
H2B 0.6826 0.7176 0.1860 0.178 Uiso calc PR 0.50 H
H2C 0.6826 0.7176 0.3140 0.178 Uiso calc PR 0.50 H
C3 0.4475(5) 0.6110(6) 0.2500 0.057(2) Uani d S 1 C
H3A 0.4417 0.6367 0.3139 0.069 Uiso calc PR 0.50 H
H3B 0.4417 0.6367 0.1861 0.069 Uiso calc PR 0.50 H
C4 0.3836(8) 0.5290(7) 0.2500 0.091(4) Uani d S 1 C
H4A 0.3342 0.5273 0.2500 0.136 Uiso calc SR 1 H
H4B 0.3875 0.5031 0.3140 0.136 Uiso calc PR 0.50 H
H4C 0.3875 0.5031 0.1860 0.136 Uiso calc PR 0.50 H
C5 0.5429(5) 0.5856(4) 0.3476(5) 0.061(2) Uani d . 1 C
H5A 0.5962 0.5955 0.3453 0.074 Uiso calc R 1 H
H5B 0.5084 0.5295 0.3426 0.074 Uiso calc R 1 H
C6 0.5297(6) 0.6133(5) 0.4571(6) 0.080(3) Uani d . 1 C
H6A 0.5394 0.5864 0.5150 0.119 Uiso calc R 1 H
H6B 0.4767 0.6025 0.4614 0.119 Uiso calc R 1 H
H6C 0.5647 0.6686 0.4642 0.119 Uiso calc R 1 H
C7 1.0019(3) 0.8090(3) 0.3496(5) 0.0429(13) Uani d . 1 C
H7A 1.0500 0.8070 0.3451 0.051 Uiso calc R 1 H
H7B 1.0160 0.8635 0.3465 0.051 Uiso calc R 1 H
C8 0.9646(4) 0.7766(4) 0.4574(6) 0.058(2) Uani d . 1 C
H8A 1.0002 0.8063 0.5149 0.087 Uiso calc R 1 H
H8B 0.9518 0.7230 0.4626 0.087 Uiso calc R 1 H
H8C 0.9178 0.7796 0.4640 0.087 Uiso calc R 1 H
C9 0.9274(5) 0.6808(4) 0.2500 0.043(2) Uani d S 1 C
H9A 0.8954 0.6563 0.1860 0.051 Uiso calc PR 0.50 H
H9B 0.8954 0.6563 0.3140 0.051 Uiso calc PR 0.50 H
C10 0.9963(6) 0.6654(6) 0.2500 0.056(2) Uani d S 1 C
H10A 0.9767 0.6101 0.2500 0.083 Uiso calc SR 1 H
H10B 1.0276 0.6883 0.3140 0.083 Uiso calc PR 0.50 H
H10C 1.0276 0.6883 0.1860 0.083 Uiso calc PR 0.50 H
C11 0.8766(5) 0.7689(5) 0.2500 0.044(2) Uani d S 1 C
H11A 0.8465 0.7410 0.3139 0.053 Uiso calc PR 0.50 H
H11B 0.8465 0.7410 0.1861 0.053 Uiso calc PR 0.50 H
C12 0.8866(6) 0.8518(6) 0.2500 0.056(2) Uani d S 1 C
H12A 0.8361 0.8477 0.2500 0.084 Uiso calc SR 1 H
H12B 0.9150 0.8795 0.1860 0.084 Uiso calc PR 0.50 H
H12C 0.9150 0.8795 0.3140 0.084 Uiso calc PR 0.50 H
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag1 12_666 3_665 66.01(3) yes
Ag1 I1 Ag1 12_666 10_556 77.40(3) yes
Ag1 I1 Ag1 3_665 10_556 111.91(3) yes
Ag1 I1 Ag1 12_666 . 111.91(3) ?
Ag1 I1 Ag1 3_665 . 77.40(3) ?
Ag1 I1 Ag1 10_556 . 65.73(3) yes
Ag1 I3 Ag1 3_665 2_655 78.85(3) yes
Ag1 I3 Ag1 3_665 . 78.85(3) ?
Ag1 I3 Ag1 2_655 . 78.85(3) ?
I2 Ag1 I3 . . 112.64(3) yes
I2 Ag1 I1 . 2_655 116.52(3) yes
I3 Ag1 I1 . 2_655 100.38(2) yes
I2 Ag1 I1 . . 118.72(3) yes
I3 Ag1 I1 . . 100.11(2) yes
I1 Ag1 I1 2_655 . 105.78(3) yes
I2 Ag1 Ag1 . 10_556 114.51(2) yes
I3 Ag1 Ag1 . 10_556 132.84(2) yes
I1 Ag1 Ag1 2_655 10_556 56.99(2) ?
I1 Ag1 Ag1 . 10_556 57.13(2) yes
C5 N1 C5 . 10_556 105.8(7) ?
C5 N1 C1 . . 111.6(5) ?
C5 N1 C1 10_556 . 111.6(5) ?
C5 N1 C3 . . 111.1(5) ?
C5 N1 C3 10_556 . 111.1(5) ?
C1 N1 C3 . . 105.9(7) ?
C11 N2 C7 . . 111.7(4) ?
C11 N2 C7 . 10_556 111.7(4) ?
C7 N2 C7 . 10_556 106.2(6) ?
C11 N2 C9 . . 105.0(6) ?
C7 N2 C9 . . 111.2(4) ?
C7 N2 C9 10_556 . 111.2(4) ?
C2 C1 N1 . . 115.5(11) ?
C4 C3 N1 . . 115.7(10) ?
N1 C5 C6 . . 114.9(6) ?
C8 C7 N2 . . 115.4(5) ?
N2 C9 C10 . . 113.9(7) ?
N2 C11 C12 . . 114.6(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 12_666 2.9377(9) yes
I1 Ag1 3_665 2.9377(9) ?
I1 Ag1 10_556 2.9487(9) ?
I1 Ag1 . 2.9487(9) yes
I2 Ag1 . 2.7290(8) yes
I3 Ag1 3_665 2.8979(9) ?
I3 Ag1 2_655 2.8979(9) ?
I3 Ag1 . 2.8979(9) yes
Ag1 I1 2_655 2.9377(9) ?
Ag1 Ag1 10_556 3.2005(14) yes
N1 C5 . 1.498(7) ?
N1 C5 10_556 1.498(7) ?
N1 C1 . 1.508(11) ?
N1 C3 . 1.517(11) ?
N2 C11 . 1.504(11) ?
N2 C7 . 1.525(6) ?
N2 C7 10_556 1.525(6) ?
N2 C9 . 1.526(10) ?
C1 C2 . 1.51(2) ?
C3 C4 . 1.474(15) ?
C5 C6 . 1.519(10) ?
C7 C8 . 1.491(9) ?
C9 C10 . 1.535(12) ?
C11 C12 . 1.548(13) ?