#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018471.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_7018471
loop_
_publ_author_name
'Humenny, Will J.'
'Mitzinger, Stefan'
'Khadka, Chhatra B.'
'Najafabadi, Bahareh Khalili'
'Vieira, Isabelle'
'Corrigan, John F.'
_publ_section_title
;
 N-heterocyclic carbene stabilized copper- and silver-phenylchalcogenolate
 ring complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4413
_journal_page_last               4422
_journal_paper_doi               10.1039/c2dt11998f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C57 H69 Cu3 N6 S3'
_chemical_formula_weight         1124.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.5206(6)
_cell_length_b                   15.5206(6)
_cell_length_c                   40.620(3)
_cell_measurement_reflns_used    8371
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.51
_cell_volume                     8474.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            74433
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0326
_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)+(0.0330P)²+3.2775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                3987
_reflns_number_total             4866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11998f.txt
_cod_data_source_block           b10118r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_cell_volume        8474.1(7)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7018471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
S1 S 0.89870(5) 0.05286(5) 0.833985(18) 0.03497(16) Uani 1 1 d .
Cu1 Cu 1.05808(2) 0.16734(2) 0.845498(6) 0.03025(8) Uani 1 1 d .
N2 N 1.11356(16) 0.37852(15) 0.84122(5) 0.0296(4) Uani 1 1 d .
N1 N 1.09643(16) 0.33063(16) 0.89207(5) 0.0329(5) Uani 1 1 d .
C1 C 1.09273(19) 0.29847(19) 0.86075(6) 0.0311(5) Uani 1 1 d .
C14 C 0.8179(2) 0.0991(2) 0.84429(7) 0.0335(6) Uani 1 1 d .
C3 C 1.1550(2) 0.5577(2) 0.85193(9) 0.0459(8) Uani 1 1 d .
H3A H 1.1620 0.5794 0.8297 0.055 Uiso 1 1 calc R
C2 C 1.12894(18) 0.46015(19) 0.85998(7) 0.0321(6) Uani 1 1 d .
C7 C 1.11766(19) 0.4293(2) 0.89262(7) 0.0355(6) Uani 1 1 d .
C5 C 1.1603(2) 0.5900(2) 0.91057(10) 0.0581(10) Uani 1 1 d .
H5A H 1.1729 0.6364 0.9277 0.070 Uiso 1 1 calc R
C6 C 1.1327(2) 0.4935(2) 0.91856(9) 0.0491(8) Uani 1 1 d .
H6A H 1.1244 0.4718 0.9408 0.059 Uiso 1 1 calc R
C16 C 0.7907(3) 0.2385(3) 0.84969(12) 0.0708(12) Uani 1 1 d .
H16A H 0.8160 0.3081 0.8480 0.085 Uiso 1 1 calc R
C17 C 0.6941(3) 0.1776(3) 0.85936(9) 0.0582(9) Uani 1 1 d .
H17A H 0.6530 0.2043 0.8655 0.070 Uiso 1 1 calc R
C11 C 1.1191(2) 0.3746(2) 0.80485(6) 0.0366(6) Uani 1 1 d .
H11A H 1.0969 0.3042 0.7987 0.044 Uiso 1 1 calc R
C13 C 1.0497(3) 0.4034(3) 0.78782(8) 0.0617(10) Uani 1 1 d .
H13A H 0.9831 0.3658 0.7975 0.093 Uiso 1 1 calc R
H13B H 1.0461 0.3880 0.7643 0.093 Uiso 1 1 calc R
H13C H 1.0751 0.4748 0.7907 0.093 Uiso 1 1 calc R
C12 C 1.2258(2) 0.4382(2) 0.79307(8) 0.0487(7) Uani 1 1 d .
H12A H 1.2685 0.4182 0.8046 0.073 Uiso 1 1 calc R
H12B H 1.2487 0.5084 0.7977 0.073 Uiso 1 1 calc R
H12C H 1.2290 0.4291 0.7693 0.073 Uiso 1 1 calc R
C8 C 1.0703(3) 0.2685(2) 0.92206(7) 0.0465(8) Uani 1 1 d .
H8A H 1.1046 0.3138 0.9411 0.056 Uiso 1 1 calc R
C4 C 1.1702(2) 0.6212(2) 0.87816(11) 0.0607(10) Uani 1 1 d .
H4A H 1.1880 0.6882 0.8737 0.073 Uiso 1 1 calc R
C18 C 0.6584(2) 0.0770(3) 0.85999(9) 0.0544(9) Uani 1 1 d .
H18A H 0.5906 0.0333 0.8655 0.065 Uiso 1 1 calc R
C10 C 1.1069(3) 0.1936(3) 0.92033(9) 0.0668(11) Uani 1 1 d .
H10A H 1.1765 0.2276 0.9131 0.100 Uiso 1 1 calc R
H10B H 1.0660 0.1408 0.9047 0.100 Uiso 1 1 calc R
H10C H 1.1018 0.1645 0.9422 0.100 Uiso 1 1 calc R
C15 C 0.8520(2) 0.2000(2) 0.84234(11) 0.0621(10) Uani 1 1 d .
H15A H 0.9188 0.2439 0.8358 0.075 Uiso 1 1 calc R
C19 C 0.7191(2) 0.0374(2) 0.85276(8) 0.0430(7) Uani 1 1 d .
H19A H 0.6927 -0.0325 0.8536 0.052 Uiso 1 1 calc R
C9 C 0.9600(3) 0.2177(3) 0.92848(9) 0.0674(11) Uani 1 1 d .
H9A H 0.9391 0.2677 0.9296 0.101 Uiso 1 1 calc R
H9B H 0.9449 0.1817 0.9494 0.101 Uiso 1 1 calc R
H9C H 0.9242 0.1708 0.9106 0.101 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_3
C14 S1 Cu1 112.65(10) . 2_645
C14 S1 Cu1 110.47(9) . .
Cu1 S1 Cu1 123.12(4) 2_645 .
C1 Cu1 S1 130.65(8) . 3_765
C1 Cu1 S1 120.97(8) . .
S1 Cu1 S1 108.33(4) 3_765 .
C1 N2 C2 111.3(2) . .
C1 N2 C11 122.1(2) . .
C2 N2 C11 126.5(2) . .
C1 N1 C7 111.2(2) . .
C1 N1 C8 125.8(2) . .
C7 N1 C8 122.6(2) . .
N1 C1 N2 105.2(2) . .
N1 C1 Cu1 128.86(19) . .
N2 C1 Cu1 125.86(18) . .
C15 C14 C19 117.5(3) . .
C15 C14 S1 119.7(2) . .
C19 C14 S1 122.7(2) . .
C4 C3 C2 116.4(3) . .
C4 C3 H3A 121.8 . .
C2 C3 H3A 121.8 . .
C7 C2 N2 105.9(2) . .
C7 C2 C3 121.0(3) . .
N2 C2 C3 133.1(3) . .
C6 C7 C2 122.0(3) . .
C6 C7 N1 131.5(3) . .
C2 C7 N1 106.4(2) . .
C6 C5 C4 121.7(3) . .
C6 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
C5 C6 C7 116.9(3) . .
C5 C6 H6A 121.6 . .
C7 C6 H6A 121.6 . .
C17 C16 C15 121.0(3) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C16 C17 C18 118.1(3) . .
C16 C17 H17A 121.0 . .
C18 C17 H17A 121.0 . .
N2 C11 C12 110.7(2) . .
N2 C11 C13 112.1(2) . .
C12 C11 C13 111.5(3) . .
N2 C11 H11A 107.4 . .
C12 C11 H11A 107.4 . .
C13 C11 H11A 107.4 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C8 C9 110.6(3) . .
N1 C8 C10 111.9(3) . .
C9 C8 C10 111.6(3) . .
N1 C8 H8A 107.5 . .
C9 C8 H8A 107.5 . .
C10 C8 H8A 107.5 . .
C5 C4 C3 122.1(3) . .
C5 C4 H4A 119.0 . .
C3 C4 H4A 119.0 . .
C17 C18 C19 121.5(3) . .
C17 C18 H18A 119.3 . .
C19 C18 H18A 119.3 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C15 C16 121.3(3) . .
C14 C15 H15A 119.3 . .
C16 C15 H15A 119.3 . .
C14 C19 C18 120.5(3) . .
C14 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C14 1.778(3) .
S1 Cu1 2.2409(8) 2_645
S1 Cu1 2.2583(8) .
Cu1 C1 1.929(3) .
Cu1 S1 2.2409(8) 3_765
N2 C1 1.370(3) .
N2 C2 1.393(3) .
N2 C11 1.483(3) .
N1 C1 1.357(3) .
N1 C7 1.396(3) .
N1 C8 1.479(3) .
C14 C15 1.382(4) .
C14 C19 1.385(4) .
C3 C4 1.390(5) .
C3 C2 1.396(4) .
C3 H3A 0.9500 .
C2 C7 1.391(4) .
C7 C6 1.387(4) .
C5 C6 1.375(5) .
C5 C4 1.385(6) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C16 C17 1.371(5) .
C16 C15 1.386(5) .
C16 H16A 0.9500 .
C17 C18 1.371(5) .
C17 H17A 0.9500 .
C11 C12 1.520(4) .
C11 C13 1.523(4) .
C11 H11A 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C8 C9 1.507(5) .
C8 C10 1.529(4) .
C8 H8A 1.0000 .
C4 H4A 0.9500 .
C18 C19 1.390(4) .
C18 H18A 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C15 H15A 0.9500 .
C19 H19A 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
