#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/04/4000498.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_4000498
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm049373f
_journal_year                    2005
_chemical_formula_sum            'C4.5 H15 F2 Ge6.44 N1.5 O17 Si0.56'
_chemical_formula_weight         883.28
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.646(2)
_cell_length_b                   27.646(2)
_cell_length_c                   17.0885(14)
_cell_measurement_temperature    293(2)
_cell_volume                     13060.8(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.797
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I ?'
_cod_original_formula_sum        'C4.50 H15 F2 Ge6.44 N1.50 O17 Si0.56'
_cod_database_code               4000498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.35377(4) 0.19211(4) 0.25829(6) 0.0166(3) Uani 1 1 d . . .
Ge2 Ge 0.36200(4) 0.05832(4) 0.28091(6) 0.0163(3) Uani 1 1 d . . .
Ge3 Ge 0.29027(4) 0.09192(4) 0.17012(6) 0.0192(3) Uani 1 1 d . . .
Ge4 Ge 0.32048(4) 0.13247(4) 0.39945(6) 0.0170(5) Uani 0.864(7) 1 d P . .
Si4 Si 0.32048(4) 0.13247(4) 0.39945(6) 0.0170(5) Uani 0.14 1 d P . .
Ge5 Ge 0.43849(4) 0.12649(4) 0.20203(6) 0.0166(4) Uani 0.892(7) 1 d P . .
Si5 Si 0.43849(4) 0.12649(4) 0.20203(6) 0.0166(4) Uani 0.11 1 d P . .
Ge6 Ge 0.36095(4) 0.15980(5) 0.08770(6) 0.0183(5) Uani 0.841(7) 1 d P . .
Si6 Si 0.36095(4) 0.15980(5) 0.08770(6) 0.0183(5) Uani 0.16 1 d P . .
Ge7 Ge 0.24548(4) 0.16457(4) 0.28281(7) 0.0193(5) Uani 0.841(6) 1 d P . .
Si7 Si 0.24548(4) 0.16457(4) 0.28281(7) 0.0193(5) Uani 0.16 1 d P . .
F1 F 0.3693(3) 0.2552(2) 0.2766(4) 0.0349(17) Uani 1 1 d . . .
F2 F 0.2502(3) 0.0530(3) 0.1124(4) 0.0404(18) Uani 1 1 d . . .
O1 O 0.4206(3) 0.1767(3) 0.2551(4) 0.0204(15) Uani 1 1 d . . .
O2 O 0.3371(3) 0.1242(2) 0.2372(4) 0.0180(15) Uani 1 1 d . . .
O3 O 0.2876(3) 0.2098(3) 0.2627(4) 0.0228(16) Uani 1 1 d . . .
O4 O 0.3512(3) 0.2061(3) 0.1512(4) 0.0218(16) Uani 1 1 d . . .
O5 O 0.3545(3) 0.1805(3) 0.3662(4) 0.0241(17) Uani 1 1 d . . .
O6 O 0.3464(3) 0.0767(3) 0.3775(4) 0.0230(16) Uani 1 1 d . . .
O7 O 0.3157(3) 0.0393(3) 0.2145(4) 0.0233(16) Uani 1 1 d . . .
O8 O 0.4212(3) 0.0722(3) 0.2454(4) 0.0237(16) Uani 1 1 d . . .
O9 O 0.3790(3) -0.0015(3) 0.3146(5) 0.035(2) Uani 1 1 d . . .
O10 O 0.2390(3) 0.1215(3) 0.2098(4) 0.0261(17) Uani 1 1 d . . .
O11 O 0.3138(3) 0.1169(3) 0.0845(4) 0.0227(16) Uani 1 1 d . . .
O12 O 0.2604(3) 0.1343(3) 0.3687(4) 0.0234(16) Uani 1 1 d . . .
O13 O 0.3136(3) 0.1339(3) 0.4992(4) 0.034(2) Uani 1 1 d . . .
O14 O 0.4151(3) 0.1286(3) 0.1070(4) 0.0218(16) Uani 1 1 d . . .
O15 O 0.1876(3) 0.1876(3) 0.2960(6) 0.030(3) Uani 1 2 d S . .
OW1 O 0.5000 0.0000 -0.2500 0.18(2) Uani 1 4 d S . .
OW2 O 0.4224(5) 0.2859(5) 0.2433(13) 0.115(7) Uani 1 1 d . . .
OW3 O 0.4686(6) 0.2664(8) 0.286(2) 0.211(17) Uani 1 1 d . . .
OW4 O 0.4454(10) 0.5002(9) 0.4095(16) 0.018(10) Uani 0.25(3) 1 d P . .
N1 N 0.3432(5) 0.0000 0.5000 0.033(3) Uani 1 2 d S . .
H1A H 0.3539 -0.0109 0.4542 0.050 Uiso 0.50 1 calc PR . .
H1B H 0.3539 -0.0191 0.5382 0.050 Uiso 0.50 1 calc PR . .
H1C H 0.3539 0.0300 0.5076 0.050 Uiso 0.50 1 calc PR . .
C1 C 0.2917(7) 0.0000 0.5000 0.070(8) Uani 1 2 d SD . .
H1D H 0.2827 0.0188 0.4543 0.084 Uiso 0.50 1 calc PR . .
H1E H 0.2827 -0.0331 0.4881 0.084 Uiso 0.50 1 calc PR . .
C2 C 0.2599(8) 0.0141(13) 0.5569(17) 0.053(8) Uani 0.50 1 d PD . .
H2A H 0.2629 0.0488 0.5639 0.064 Uiso 0.50 1 calc PR . .
H2B H 0.2693 -0.0011 0.6058 0.064 Uiso 0.50 1 calc PR . .
C3 C 0.2084(7) 0.002(2) 0.541(3) 0.12(2) Uani 0.50 1 d PD . .
H3D H 0.1890 0.0128 0.5849 0.187 Uiso 0.50 1 calc PR . .
H3E H 0.2049 -0.0318 0.5343 0.187 Uiso 0.50 1 calc PR . .
H3F H 0.1980 0.0189 0.4949 0.187 Uiso 0.50 1 calc PR . .
N2 N 0.2216(8) 0.2216(8) 0.6267(19) 0.32(5) Uani 1 2 d SD . .
H2C H 0.2338 0.2371 0.6679 0.475 Uiso 0.50 1 calc PR . .
H2D H 0.2073 0.2427 0.5949 0.475 Uiso 0.50 1 calc PR . .
H2E H 0.2453 0.2066 0.6012 0.475 Uiso 0.50 1 calc PR . .
C4 C 0.1924(10) 0.1924(10) 0.6485(16) 0.20(4) Uani 1 2 d SD . .
H4A H 0.1702 0.2099 0.6821 0.245 Uiso 0.50 1 calc PR . .
H4B H 0.2099 0.1702 0.6821 0.245 Uiso 0.50 1 calc PR . .
C5 C 0.1652(8) 0.1652(8) 0.603(3) 0.82(18) Uani 1 2 d SD . .
H5A H 0.1313 0.1715 0.6130 0.985 Uiso 0.50 1 calc PR . .
H5B H 0.1715 0.1313 0.6130 0.985 Uiso 0.50 1 calc PR . .
C6 C 0.1773(16) 0.1773(16) 0.513(2) 0.41(8) Uani 1 2 d SD . .
H6A H 0.1568 0.1585 0.4790 0.616 Uiso 1 2 calc SR . .
H6B H 0.2106 0.1697 0.5020 0.616 Uiso 0.50 1 calc PR . .
H6C H 0.1718 0.2111 0.5029 0.616 Uiso 0.50 1 calc PR . .
N3 N 0.2902(7) 0.2902(7) 0.3762(13) 0.107(12) Uani 1 2 d SD . .
H3A H 0.2954 0.2674 0.3405 0.161 Uiso 0.50 1 calc PR . .
H3B H 0.3182 0.3040 0.3889 0.161 Uiso 0.50 1 calc PR . .
H3C H 0.2703 0.3125 0.3568 0.161 Uiso 0.50 1 calc PR . .
C7 C 0.2689(10) 0.2689(10) 0.4447(16) 0.24(4) Uani 1 2 d SD . .
H7A H 0.2396 0.2527 0.4279 0.287 Uiso 0.50 1 calc PR . .
H7B H 0.2909 0.2439 0.4625 0.287 Uiso 0.50 1 calc PR . .
C8 C 0.2569(18) 0.2966(16) 0.5102(14) 0.44(12) Uani 0.50 1 d PD . .
H8A H 0.2223 0.2940 0.5190 0.526 Uiso 0.50 1 calc PR . .
H8B H 0.2639 0.3303 0.4988 0.526 Uiso 0.50 1 calc PR . .
C9 C 0.2828(19) 0.2828(19) 0.585(2) 0.26(5) Uani 1 2 d SD . .
H9A H 0.2735 0.3045 0.6260 0.385 Uiso 0.50 1 calc PR . .
H9B H 0.3171 0.2847 0.5768 0.385 Uiso 0.50 1 calc PR . .
H9C H 0.2742 0.2503 0.5991 0.385 Uiso 0.50 1 calc PR . .