#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:39:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178718 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/29/4082973.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_4082973
loop_
_publ_author_name
'Lake, Benjamin R. M.'
'Willans, Charlotte E.'
_publ_section_title
;
 Remarkable Stability of Copper(II)--N-Heterocyclic Carbene Complexes Void
 of an Anionic Tether
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2027
_journal_paper_doi               10.1021/om500178e
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C24 H26 Ag2 Br2 N6'
_chemical_formula_sum            'C24 H26 Ag2 Br2 N6'
_chemical_formula_weight         774.07
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 96.190(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7608(7)
_cell_length_b                   7.0808(3)
_cell_length_c                   23.1906(9)
_cell_measurement_reflns_used    2298
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.2340
_cell_measurement_theta_min      3.2400
_cell_volume                     2572.96(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
;
_computing_molecular_graphics    'ORTEP-III Version 1.08 (Farrugia, 2005)'
_computing_publication_material
;
enCIFer: A program for viewing, editing and visualising CIFs.
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler,
J. Applied Cryst., 37, 331-334, 2004
;
_computing_structure_refinement
;
SHELXS-97 (Sheldrick, G. M.    Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, G. M.    Acta Cryst. (2008). A64, 112)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5090
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.5231
_exptl_absorpt_correction_T_min  0.3664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28e (release 10-06-2013 CrysAlis171 .NET)
(compiled Jun 10 2013,11:58:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0190P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2306
_reflns_number_total             2607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500178e_si_002.cif
_cod_data_source_block           Complex2c
_cod_depositor_comments
'Adding full bibliography for 4082971--4082988.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4082973
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
Ag1 Ag 0.0000 0.29961(6) 0.7500 0.01380(11) Uani 1 2 d S
Ag2 Ag 0.0000 0.72901(6) 0.7500 0.02160(12) Uani 1 2 d S
Br1 Br -0.01021(2) 0.74222(6) 0.644155(14) 0.02399(12) Uani 1 1 d .
N1 N 0.19134(16) 0.2934(4) 0.79030(10) 0.0126(6) Uani 1 1 d .
N2 N 0.17791(15) 0.3068(4) 0.69771(10) 0.0121(6) Uani 1 1 d .
N3 N 0.19428(16) 0.4056(4) 0.60445(10) 0.0160(6) Uani 1 1 d .
C1 C 0.28124(19) 0.4164(6) 0.92379(13) 0.0197(8) Uani 1 1 d .
H1A H 0.3091 0.2974 0.9279 0.024 Uiso 1 1 calc R
H1B H 0.3035 0.5213 0.9460 0.024 Uiso 1 1 calc R
C2 C 0.21196(18) 0.4357(6) 0.88733(12) 0.0158(7) Uani 1 1 d .
H2 H 0.1853 0.5561 0.8840 0.019 Uiso 1 1 calc R
C3 C 0.1732(2) 0.2780(5) 0.85100(13) 0.0172(8) Uani 1 1 d .
H3A H 0.1958 0.1564 0.8672 0.021 Uiso 1 1 calc R
H3B H 0.1107 0.2782 0.8524 0.021 Uiso 1 1 calc R
C4 C 0.13131(19) 0.2970(5) 0.74407(13) 0.0137(7) Uani 1 1 d .
C5 C 0.27359(19) 0.3027(5) 0.77371(13) 0.0161(7) Uani 1 1 d .
H5 H 0.3256 0.3019 0.7986 0.019 Uiso 1 1 calc R
C6 C 0.26486(19) 0.3131(5) 0.71553(13) 0.0152(7) Uani 1 1 d .
H6 H 0.3095 0.3229 0.6913 0.018 Uiso 1 1 calc R
C7 C 0.14374(19) 0.3176(5) 0.63779(12) 0.0139(7) Uani 1 1 d .
C8 C 0.0662(2) 0.2349(5) 0.61873(14) 0.0153(7) Uani 1 1 d .
H8 H 0.0346 0.1680 0.6448 0.018 Uiso 1 1 calc R
C9 C 0.0357(2) 0.2526(5) 0.56004(13) 0.0153(8) Uani 1 1 d .
C10 C 0.0880(2) 0.3458(6) 0.52428(13) 0.0205(8) Uani 1 1 d .
H10 H 0.0703 0.3612 0.4841 0.025 Uiso 1 1 calc R
C11 C 0.1653(2) 0.4148(6) 0.54792(13) 0.0200(8) Uani 1 1 d .
H11 H 0.2008 0.4732 0.5225 0.024 Uiso 1 1 calc R
C12 C -0.0493(2) 0.1737(6) 0.53637(13) 0.0202(8) Uani 1 1 d .
H12A H -0.0946 0.2615 0.5445 0.030 Uiso 1 1 calc R
H12B H -0.0582 0.0517 0.5548 0.030 Uiso 1 1 calc R
H12C H -0.0506 0.1563 0.4944 0.030 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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_1
C4 Ag1 C4 179.0(2) 2_556
C4 Ag1 Ag2 90.52(10) 2_556
C4 Ag1 Ag2 90.52(10) .
Br1 Ag2 Br1 175.61(3) 2_556
Br1 Ag2 Ag1 92.194(14) 2_556
Br1 Ag2 Ag1 92.194(14) .
C4 N1 C5 111.9(3) .
C4 N1 C3 124.7(3) .
C5 N1 C3 123.4(2) .
C4 N2 C6 111.4(2) .
C4 N2 C7 125.8(2) .
C6 N2 C7 122.7(2) .
C7 N3 C11 115.5(3) .
C1 C2 C3 123.2(4) .
N1 C3 C2 112.1(3) .
N1 C4 N2 103.6(3) .
N1 C4 Ag1 124.2(2) .
N2 C4 Ag1 132.2(2) .
C6 C5 N1 106.4(3) .
C5 C6 N2 106.7(3) .
N3 C7 C8 125.4(3) .
N3 C7 N2 113.8(3) .
C8 C7 N2 120.8(3) .
C7 C8 C9 118.1(3) .
C10 C9 C8 117.2(3) .
C10 C9 C12 121.3(3) .
C8 C9 C12 121.5(3) .
C11 C10 C9 119.1(3) .
N3 C11 C10 124.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C4 2.089(3) 2_556
Ag1 C4 2.089(3) .
Ag1 Ag2 3.0405(6) .
Ag2 Br1 2.4443(3) 2_556
Ag2 Br1 2.4443(3) .
N1 C4 1.352(4) .
N1 C5 1.393(4) .
N1 C3 1.470(4) .
N2 C4 1.368(4) .
N2 C6 1.389(4) .
N2 C7 1.437(4) .
N3 C7 1.324(4) .
N3 C11 1.342(4) .
C1 C2 1.314(4) .
C2 C3 1.489(5) .
C5 C6 1.343(4) .
C7 C8 1.384(5) .
C8 C9 1.399(4) .
C9 C10 1.396(5) .
C9 C12 1.500(4) .
C10 C11 1.371(4) .
