#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:31:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178569 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/78/4067860.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_4067860
loop_
_publ_author_name
'Lund, Clinton L.'
'Sgro, Michael J.'
'Stephan, Douglas W.'
_publ_section_title
;
 Neutral and Cationic Tridentate Bis(N-heterocyclic carbene) Ether
 Ruthenium Alkylidene Complexes in Metathesis
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              580
_journal_paper_doi               10.1021/om200848d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C12 H18 Ag2 Cl2 N4 O'
_chemical_formula_weight         520.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9820(2)
_cell_length_b                   7.6731(3)
_cell_length_c                   35.2705(15)
_cell_measurement_reflns_used    9032
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.78
_cell_measurement_theta_min      2.31
_cell_volume                     1618.86(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26545
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.464
_refine_diff_density_min         -4.796
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.1046
_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)+(0.0000P)²+86.0305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                2656
_reflns_number_total             2849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200848d_si_002.cif
_cod_data_source_block           cl005_0m
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4067860
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.9620(2) 0.17987(18) 0.11676(4) 0.0552(4) Uani 1 1 d .
Ag2 Ag 0.4600(2) 0.05359(19) 0.16464(5) 0.0637(5) Uani 1 1 d .
Cl2 Cl 0.7330(5) 0.2878(4) 0.17701(9) 0.0306(7) Uani 1 1 d .
Cl1 Cl 0.6893(6) -0.0566(4) 0.10381(9) 0.0328(7) Uani 1 1 d .
N3 N 0.0733(17) -0.0484(14) 0.2176(3) 0.026(2) Uani 1 1 d .
N4 N 0.0738(16) -0.2200(14) 0.1709(3) 0.024(2) Uani 1 1 d .
C4 C 1.2404(19) 0.3117(15) 0.0953(3) 0.021(2) Uani 1 1 d .
N2 N 1.3523(16) 0.4515(14) 0.1091(3) 0.023(2) Uani 1 1 d .
C10 C 0.1851(19) -0.0820(16) 0.1853(3) 0.024(3) Uani 1 1 d .
C5 C 1.536(2) 0.3770(18) 0.0584(4) 0.032(3) Uani 1 1 d .
H5 H 1.6397 0.3712 0.0389 0.038 Uiso 1 1 calc R
N1 N 1.3551(17) 0.2694(13) 0.0641(3) 0.024(2) Uani 1 1 d .
C12 C -0.100(2) -0.160(2) 0.2228(4) 0.036(3) Uani 1 1 d .
H12 H -0.1977 -0.1610 0.2432 0.043 Uiso 1 1 calc R
C9 C 0.139(2) -0.3058(18) 0.1353(3) 0.033(3) Uani 1 1 d .
H9A H 0.2174 -0.2237 0.1193 0.039 Uiso 1 1 calc R
H9B H 0.0061 -0.3448 0.1217 0.039 Uiso 1 1 calc R
O1 O 1.003(2) 0.2571(16) 0.0030(3) 0.051(3) Uani 1 1 d .
C3 C 1.299(2) 0.1250(18) 0.0390(4) 0.037(3) Uani 1 1 d .
H3A H 1.1837 0.0553 0.0509 0.044 Uiso 1 1 calc R
H3B H 1.4297 0.0519 0.0363 0.044 Uiso 1 1 calc R
C8 C 1.288(2) 0.5397(18) 0.1442(3) 0.033(3) Uani 1 1 d .
H8A H 1.4212 0.5793 0.1576 0.040 Uiso 1 1 calc R
H8B H 1.2098 0.4587 0.1604 0.040 Uiso 1 1 calc R
C11 C -0.103(2) -0.2677(18) 0.1932(4) 0.029(3) Uani 1 1 d .
H11 H -0.2038 -0.3574 0.1885 0.035 Uiso 1 1 calc R
C7 C 1.532(2) 0.4934(18) 0.0874(4) 0.032(3) Uani 1 1 d .
H7 H 1.6320 0.5841 0.0917 0.038 Uiso 1 1 calc R
C2 C 1.218(3) 0.178(2) 0.0004(4) 0.043(4) Uani 1 1 d .
H2A H 1.3224 0.2595 -0.0107 0.052 Uiso 1 1 calc R
H2B H 1.2086 0.0764 -0.0159 0.052 Uiso 1 1 calc R
C1 C 0.931(3) 0.3227(19) -0.0321(3) 0.037(3) Uani 1 1 d .
H1A H 1.0171 0.4237 -0.0385 0.055 Uiso 1 1 calc R
H1B H 0.7757 0.3540 -0.0306 0.055 Uiso 1 1 calc R
H1C H 0.9494 0.2352 -0.0512 0.055 Uiso 1 1 calc R
C13 C 0.127(3) 0.094(2) 0.2438(5) 0.052(4) Uani 1 1 d .
H13A H 0.0363 0.1938 0.2377 0.079 Uiso 1 1 calc R
H13B H 0.2820 0.1246 0.2415 0.079 Uiso 1 1 calc R
H13C H 0.0980 0.0580 0.2694 0.079 Uiso 1 1 calc R
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_3
C4 Ag1 Cl1 144.1(3) .
C4 Ag1 Cl2 123.6(3) .
Cl1 Ag1 Cl2 91.82(11) .
C10 Ag2 Cl2 145.7(4) .
C10 Ag2 Cl1 122.1(4) .
Cl2 Ag2 Cl1 91.61(11) .
Ag2 Cl2 Ag1 88.70(11) .
Ag1 Cl1 Ag2 87.87(11) .
C10 N3 C12 112.2(10) .
C10 N3 C13 124.5(12) .
C12 N3 C13 123.3(12) .
C10 N4 C11 112.0(10) .
C10 N4 C9 122.6(11) .
C11 N4 C9 125.4(11) .
N1 C4 N2 103.4(10) .
N1 C4 Ag1 126.4(9) .
N2 C4 Ag1 130.1(9) .
C4 N2 C7 112.0(10) .
C4 N2 C8 122.5(11) .
C7 N2 C8 125.4(11) .
N4 C10 N3 102.8(10) .
N4 C10 Ag2 130.5(9) .
N3 C10 Ag2 126.7(9) .
C7 C5 N1 105.2(11) .
C4 N1 C5 112.6(10) .
C4 N1 C3 124.4(11) .
C5 N1 C3 123.1(11) .
C11 C12 N3 106.8(11) .
N4 C9 C8 109.4(10) 1_445
C1 O1 C2 111.6(11) .
N1 C3 C2 114.6(12) .
N2 C8 C9 110.2(10) 1_665
C12 C11 N4 106.3(11) .
C5 C7 N2 106.8(12) .
O1 C2 C3 109.8(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C4 2.097(11) .
Ag1 Cl1 2.479(4) .
Ag1 Cl2 2.671(3) .
Ag2 C10 2.083(12) .
Ag2 Cl2 2.464(4) .
Ag2 Cl1 2.694(4) .
N3 C10 1.354(15) .
N3 C12 1.357(17) .
N3 C13 1.466(17) .
N4 C10 1.347(16) .
N4 C11 1.371(16) .
N4 C9 1.473(15) .
C4 N1 1.342(15) .
C4 N2 1.353(15) .
N2 C7 1.362(16) .
N2 C8 1.466(15) .
C5 C7 1.359(19) .
C5 N1 1.380(17) .
N1 C3 1.454(16) .
C12 C11 1.334(19) .
C9 C8 1.516(18) 1_445
O1 C1 1.402(17) .
O1 C2 1.422(18) .
C3 C2 1.50(2) .
C8 C9 1.516(18) 1_665
