#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100171.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_7100171
loop_
_publ_author_name
'A. Charette'
'Christopher Kendall'
'Claude Y. Legault'
_publ_section_title
;
Structure and Reactivity of a New Anionic
N-Heterocyclic Carbene Silver(I) Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b506232b
_journal_year                    2005
_chemical_formula_moiety         'C38 H36 Ag2 N6 O2, C4 H10 O'
_chemical_formula_sum            'C42 H46 Ag2 N6 O3'
_chemical_formula_weight         898.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3478(3)
_cell_length_b                   12.5755(2)
_cell_length_c                   16.6032(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3858.37(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.547
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.010961(15) 0.15786(2) 0.170901(16) 0.01892(11) Uani 1 1 d . . .
C1 C 0.1196(2) 0.1588(3) 0.2413(2) 0.0185(8) Uani 1 1 d . . .
N2 N 0.14686(18) 0.1700(3) 0.3264(2) 0.0183(7) Uani 1 1 d . . .
C3 C 0.2217(2) 0.1696(3) 0.3517(3) 0.0202(8) Uani 1 1 d . . .
H3 H 0.2528 0.1751 0.4078 0.024 Uiso 1 1 calc R . .
C4 C 0.2417(2) 0.1597(3) 0.2805(2) 0.0192(8) Uani 1 1 d . . .
H4 H 0.2898 0.1572 0.2768 0.023 Uiso 1 1 calc R . .
N21 N 0.10336(18) 0.1713(3) 0.3816(2) 0.0195(7) Uani 1 1 d . . .
C22 C 0.1274(2) 0.2430(4) 0.4454(2) 0.0237(9) Uani 1 1 d . . .
O22 O 0.17782(16) 0.3064(2) 0.45493(19) 0.0291(7) Uani 1 1 d . . .
C23 C 0.0861(2) 0.2382(5) 0.5093(3) 0.0347(12) Uani 1 1 d . . .
C24 C 0.0849(3) 0.3300(6) 0.5553(4) 0.0550(18) Uani 1 1 d . . .
H24 H 0.1067 0.3934 0.5431 0.066 Uiso 1 1 calc R . .
C25 C 0.0519(3) 0.3294(8) 0.6189(4) 0.092(4) Uani 1 1 d . . .
H25 H 0.0515 0.3922 0.6505 0.111 Uiso 1 1 calc R . .
C26 C 0.0199(4) 0.2386(10) 0.6362(4) 0.095(4) Uani 1 1 d . . .
H26 H -0.0032 0.2389 0.6794 0.114 Uiso 1 1 calc R . .
C27 C 0.0210(3) 0.1467(7) 0.5914(4) 0.071(3) Uani 1 1 d . . .
H27 H -0.0010 0.0838 0.6039 0.085 Uiso 1 1 calc R . .
C28 C 0.0548(3) 0.1459(5) 0.5270(3) 0.0492(16) Uani 1 1 d . . .
H28 H 0.0560 0.0826 0.4962 0.059 Uiso 1 1 calc R . .
N5 N 0.17855(18) 0.1540(3) 0.2140(2) 0.0185(7) Uani 1 1 d . . .
C51 C 0.1770(2) 0.1437(3) 0.1270(2) 0.0188(8) Uani 1 1 d . . .
C52 C 0.1960(2) 0.0461(3) 0.0999(2) 0.0203(8) Uani 1 1 d . . .
C53 C 0.1947(2) 0.0371(3) 0.0156(2) 0.0220(8) Uani 1 1 d . . .
H53 H 0.2071 -0.0288 -0.0045 0.026 Uiso 1 1 calc R . .
C54 C 0.1755(2) 0.1232(3) -0.0398(3) 0.0216(8) Uani 1 1 d . . .
C55 C 0.1583(2) 0.2186(3) -0.0097(3) 0.0237(9) Uani 1 1 d . . .
H55 H 0.1461 0.2776 -0.0469 0.028 Uiso 1 1 calc R . .
C56 C 0.1584(2) 0.2311(3) 0.0735(3) 0.0211(8) Uani 1 1 d . . .
C57 C 0.2165(2) -0.0486(3) 0.1583(3) 0.0260(9) Uani 1 1 d . . .
H57A H 0.2289 -0.1088 0.1278 0.039 Uiso 1 1 calc R . .
H57B H 0.1756 -0.0680 0.1788 0.039 Uiso 1 1 calc R . .
H57C H 0.2583 -0.0303 0.2063 0.039 Uiso 1 1 calc R . .
C58 C 0.1712(3) 0.1105(4) -0.1319(3) 0.0292(10) Uani 1 1 d . . .
H58A H 0.1235 0.0827 -0.1631 0.044 Uiso 1 1 calc R . .
H58B H 0.2087 0.0609 -0.1370 0.044 Uiso 1 1 calc R . .
H58C H 0.1786 0.1798 -0.1552 0.044 Uiso 1 1 calc R . .
C59 C 0.1374(3) 0.3375(3) 0.1028(3) 0.0297(10) Uani 1 1 d . . .
H59A H 0.0850 0.3393 0.0939 0.045 Uiso 1 1 calc R . .
H59B H 0.1510 0.3949 0.0705 0.045 Uiso 1 1 calc R . .
H59C H 0.1627 0.3470 0.1629 0.045 Uiso 1 1 calc R . .
O30 O 1.0000 0.5110(3) 0.2500 0.0278(9) Uani 1 2 d S . .
C31 C 0.9451(3) 0.4487(4) 0.1948(3) 0.0323(10) Uani 1 1 d . . .
H31A H 0.9208 0.4043 0.2275 0.039 Uiso 1 1 calc R . .
H31B H 0.9663 0.4013 0.1608 0.039 Uiso 1 1 calc R . .
C32 C 0.8915(3) 0.5236(4) 0.1380(3) 0.0380(11) Uani 1 1 d . . .
H32A H 0.8742 0.5744 0.1725 0.057 Uiso 1 1 calc R . .
H32B H 0.8504 0.4829 0.1028 0.057 Uiso 1 1 calc R . .
H32C H 0.9149 0.5622 0.1020 0.057 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag C1 . . 2.081(4) y
Ag N21 . 2 2.130(3) y
Ag Ag . 2 2.7819(5) y
C1 N5 . . 1.347(5) y
C1 N2 . . 1.361(5) y
N2 C3 . . 1.383(5) y
N2 N21 . . 1.416(4) y
C3 C4 . . 1.355(6) y
C3 H3 . . 0.95 ?
C4 N5 . . 1.385(5) y
C4 H4 . . 0.95 ?
N21 C22 . . 1.364(5) y
N21 Ag . 2 2.130(3) y
C22 O22 . . 1.233(5) y
C22 C23 . . 1.508(6) y
C23 C28 . . 1.381(8) y
C23 C24 . . 1.388(7) y
C24 C25 . . 1.386(9) y
C24 H24 . . 0.95 ?
C25 C26 . . 1.370(13) y
C25 H25 . . 0.95 ?
C26 C27 . . 1.378(12) y
C26 H26 . . 0.95 ?
C27 C28 . . 1.408(7) y
C27 H27 . . 0.95 ?
C28 H28 . . 0.95 ?
N5 C51 . . 1.441(5) y
C51 C56 . . 1.392(5) y
C51 C52 . . 1.394(6) y
C52 C53 . . 1.397(5) y
C52 C57 . . 1.513(5) y
C53 C54 . . 1.398(6) y
C53 H53 . . 0.95 ?
C54 C55 . . 1.377(6) y
C54 C58 . . 1.515(5) y
C55 C56 . . 1.391(5) y
C55 H55 . . 0.95 ?
C56 C59 . . 1.520(5) y
C57 H57a . . 0.98 ?
C57 H57b . . 0.98 ?
C57 H57c . . 0.98 ?
C58 H58a . . 0.98 ?
C58 H58b . . 0.98 ?
C58 H58c . . 0.98 ?
C59 H59a . . 0.98 ?
C59 H59b . . 0.98 ?
C59 H59c . . 0.98 ?
O30 C31 . . 1.415(5) y
O30 C31 . 2_755 1.415(5) y
C31 C32 . . 1.508(6) y
C31 H31a . . 0.99 ?
C31 H31b . . 0.99 ?
C32 H32a . . 0.98 ?
C32 H32b . . 0.98 ?
C32 H32c . . 0.98 ?
