#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:51:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178537 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/43/4064375.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_4064375
loop_
_publ_author_name
'Topf, Christoph'
'Hirtenlehner, Christa'
'Zabel, Manfred'
'List, Manuela'
'Fleck, Michel'
'Monkowius, Uwe'
_publ_section_title
;
 Synthesis and Characterization of Silver(I), Gold(I), and Gold(III)
 Complexes Bearing Amino-Functionalized N-Heterocyclic Carbenes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2755
_journal_paper_doi               10.1021/om2000713
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C24 H46 Ag2 Cl2 N6'
_chemical_formula_weight         705.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_audit_update_record
;
2011-01-21 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 103.777(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.473(3)
_cell_length_b                   6.5724(11)
_cell_length_c                   31.521(6)
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.7
_cell_volume                     3113.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART X2S'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'sealed MicroFocus tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9240
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.411
_refine_diff_density_min         -2.192
_refine_ls_extinction_coef       0.00030(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0459
_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)+(0.0239P)²+25.3580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2251
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2000713_si_002.cif
_cod_data_source_block           complex2b
_cod_original_cell_volume        3113.3(9)
_cod_database_code               4064375
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 1.0 0.15051(9) 0.25 0.0346(2) Uani d S 1
Ag Ag2 1.0 -0.33604(12) 0.25 0.0549(2) Uani d S 1
Cl Cl1 1.04746(11) -0.3337(3) 0.32587(6) 0.0628(5) Uani d . 1
N N1 0.7965(2) 0.1630(6) 0.21702(14) 0.0301(9) Uani d . 1
N N2 0.8309(3) 0.1411(6) 0.28680(14) 0.0303(9) Uani d . 1
N N3 0.9143(3) 0.2194(8) 0.40739(16) 0.0497(12) Uani d . 1
C C12 0.8057(4) 0.1771(9) 0.17216(18) 0.0438(13) Uani d . 1
H H12A 0.8394 0.2965 0.169 0.066 Uiso calc R 1
H H12B 0.7478 0.1856 0.1526 0.066 Uiso calc R 1
H H12C 0.836 0.0586 0.1653 0.066 Uiso calc R 1
C C1 0.8666(3) 0.1514(7) 0.25189(17) 0.0304(11) Uani d . 1
C C2 0.7177(3) 0.1602(7) 0.23018(18) 0.0335(12) Uani d . 1
H H2 0.6606 0.1662 0.2122 0.04 Uiso calc R 1
C C3 0.7389(3) 0.1472(7) 0.27370(18) 0.0335(12) Uani d . 1
H H3 0.6994 0.1431 0.2918 0.04 Uiso calc R 1
C C4 0.8820(4) 0.1115(8) 0.33168(18) 0.0412(13) Uani d . 1
H H4A 0.9447 0.1089 0.3319 0.049 Uiso calc R 1
H H4B 0.8669 -0.0202 0.3417 0.049 Uiso calc R 1
C C5 0.8672(4) 0.2715(9) 0.36350(19) 0.0512(15) Uani d . 1
H H5A 0.888 0.4021 0.3556 0.061 Uiso calc R 1
H H5B 0.8041 0.2829 0.3621 0.061 Uiso calc R 1
C C6 1.0055(5) 0.3032(12) 0.4201(3) 0.086(3) Uani d . 1
H H6 1.0228 0.3083 0.3922 0.103 Uiso calc R 1
C C7 1.0695(7) 0.1679(18) 0.4451(5) 0.159(6) Uani d . 1
H H7A 1.0599 0.1555 0.474 0.238 Uiso calc R 1
H H7B 1.1282 0.2201 0.4469 0.238 Uiso calc R 1
H H7C 1.0637 0.0366 0.4314 0.238 Uiso calc R 1
C C8 1.0124(6) 0.5254(14) 0.4343(3) 0.093(3) Uani d . 1
H H8A 0.9979 0.5375 0.4622 0.139 Uiso calc R 1
H H8B 0.9716 0.6055 0.4131 0.139 Uiso calc R 1
H H8C 1.0719 0.5731 0.4366 0.139 Uiso calc R 1
C C9 0.8626(5) 0.2163(11) 0.4407(2) 0.0657(19) Uani d . 1
H H9 0.9062 0.2089 0.4689 0.079 Uiso calc R 1
C C10 0.8059(6) 0.4031(13) 0.4431(3) 0.091(3) Uani d . 1
H H10A 0.8397 0.5236 0.4411 0.137 Uiso calc R 1
H H10B 0.7885 0.4033 0.4704 0.137 Uiso calc R 1
H H10C 0.7538 0.4002 0.4195 0.137 Uiso calc R 1
C C11 0.8099(7) 0.0261(15) 0.4371(3) 0.108(3) Uani d . 1
H H11A 0.7681 0.0221 0.4092 0.161 Uiso calc R 1
H H11B 0.7785 0.0219 0.4599 0.161 Uiso calc R 1
H H11C 0.8491 -0.0889 0.4398 0.161 Uiso calc R 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 Ag1 C1 2_755 . 179.7(3)
C1 Ag1 Ag2 2_755 . 90.17(13)
C1 Ag1 Ag2 . . 90.17(13)
C1 Ag1 Ag2 2_755 1_565 89.83(13)
C1 Ag1 Ag2 . 1_565 89.83(13)
Ag2 Ag1 Ag2 . 1_565 180.0
Cl1 Ag2 Cl1 . 2_755 179.24(10)
Cl1 Ag2 Ag1 . . 89.62(5)
Cl1 Ag2 Ag1 2_755 . 89.62(5)
Cl1 Ag2 Ag1 . 1_545 90.38(5)
Cl1 Ag2 Ag1 2_755 1_545 90.38(5)
Ag1 Ag2 Ag1 . 1_545 180.0
C1 N1 C2 . . 110.5(4)
C1 N1 C12 . . 123.2(4)
C2 N1 C12 . . 126.2(4)
C1 N2 C3 . . 110.3(4)
C1 N2 C4 . . 124.5(4)
C3 N2 C4 . . 125.0(4)
C5 N3 C9 . . 117.0(5)
C5 N3 C6 . . 113.7(6)
C9 N3 C6 . . 117.4(6)
N1 C12 H12A . . 109.5
N1 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
N1 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
N2 C1 N1 . . 105.2(4)
N2 C1 Ag1 . . 128.8(4)
N1 C1 Ag1 . . 126.0(4)
C3 C2 N1 . . 107.0(4)
C3 C2 H2 . . 126.5
N1 C2 H2 . . 126.5
C2 C3 N2 . . 107.0(4)
C2 C3 H3 . . 126.5
N2 C3 H3 . . 126.5
N2 C4 C5 . . 114.8(4)
N2 C4 H4A . . 108.6
C5 C4 H4A . . 108.6
N2 C4 H4B . . 108.6
C5 C4 H4B . . 108.6
H4A C4 H4B . . 107.5
N3 C5 C4 . . 110.5(5)
N3 C5 H5A . . 109.5
C4 C5 H5A . . 109.5
N3 C5 H5B . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 108.1
C7 C6 N3 . . 114.3(8)
C7 C6 C8 . . 116.5(8)
N3 C6 C8 . . 115.6(7)
C7 C6 H6 . . 102.5
N3 C6 H6 . . 102.5
C8 C6 H6 . . 102.5
C6 C7 H7A . . 109.5
C6 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C6 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C6 C8 H8A . . 109.5
C6 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C6 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
N3 C9 C11 . . 109.8(6)
N3 C9 C10 . . 116.4(6)
C11 C9 C10 . . 111.8(8)
N3 C9 H9 . . 106.0
C11 C9 H9 . . 106.0
C10 C9 H9 . . 106.0
C9 C10 H10A . . 109.5
C9 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C9 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C9 C11 H11A . . 109.5
C9 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C9 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 C1 2_755 2.080(5)
Ag1 C1 . 2.080(5)
Ag1 Ag2 . 3.1978(11)
Ag1 Ag2 1_565 3.3745(11)
Ag2 Cl1 . 2.3285(18)
Ag2 Cl1 2_755 2.3285(18)
Ag2 Ag1 1_545 3.3746(11)
N1 C1 . 1.350(6)
N1 C2 . 1.378(6)
N1 C12 . 1.458(7)
N2 C1 . 1.345(7)
N2 C3 . 1.385(6)
N2 C4 . 1.460(7)
N3 C5 . 1.443(7)
N3 C9 . 1.465(8)
N3 C6 . 1.478(9)
C12 H12A . 0.96
C12 H12B . 0.96
C12 H12C . 0.96
C2 C3 . 1.335(8)
C2 H2 . 0.93
C3 H3 . 0.93
C4 C5 . 1.507(8)
C4 H4A . 0.97
C4 H4B . 0.97
C5 H5A . 0.97
C5 H5B . 0.97
C6 C7 . 1.422(12)
C6 C8 . 1.524(11)
C6 H6 . 0.98
C7 H7A . 0.96
C7 H7B . 0.96
C7 H7C . 0.96
C8 H8A . 0.96
C8 H8B . 0.96
C8 H8C . 0.96
C9 C11 . 1.482(11)
C9 C10 . 1.520(10)
C9 H9 . 0.98
C10 H10A . 0.96
C10 H10B . 0.96
C10 H10C . 0.96
C11 H11A . 0.96
C11 H11B . 0.96
C11 H11C . 0.96
