#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008689.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_7008689
loop_
_publ_author_name
'Patel, Denish V.'
'Mihalcik, David J.'
'Kreisel, Kevin A.'
'Yap, Glenn P. A.'
'Zakharov, Lev N.'
'Kassel, W. Scott'
'Rheingold, Arnold L.'
'Rabinovich, Daniel'
_publ_section_title
;
 Tris(mercaptoimidazolyl)borate complexes of the coinage metals:
 syntheses and molecular structures of the first gold compounds and
 related copper and silver derivatives.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2410
_journal_page_last               2416
_journal_paper_doi               10.1039/b506046j
_journal_year                    2005
_chemical_formula_sum            'C39 H51 Ag B N6 O P S3'
_chemical_formula_weight         865.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            2
_cell_length_a                   13.7388(6)
_cell_length_b                   13.7388(6)
_cell_length_c                   12.8691(11)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.33
_cell_volume                     2103.7(2)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11327
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.7660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                2963
_reflns_number_total             3301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506046j.txt
_cod_data_source_block           drab76
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7008689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
Ag1 Ag 0.6667 0.3333 0.71334(2) 0.04048(16) Uani 1 3 d S . .
S1 S 0.81755(6) 0.31065(6) 0.81364(5) 0.0405(2) Uani 1 1 d . . .
P1 P 0.6667 0.3333 0.52499(9) 0.0413(3) Uani 1 3 d S . .
N1 N 0.7137(2) 0.1065(2) 0.9149(2) 0.0483(6) Uani 1 1 d . . .
N2 N 0.6846(2) 0.2346(2) 0.98712(18) 0.0416(5) Uani 1 1 d . . .
C1 C 0.7353(2) 0.2151(3) 0.9057(2) 0.0404(6) Uani 1 1 d . . .
C2 C 0.6324(3) 0.1379(3) 1.0467(3) 0.0521(8) Uani 1 1 d . . .
H2A H 0.5914 0.1290 1.1079 0.062 Uiso 1 1 calc R . .
C3 C 0.6492(3) 0.0598(3) 1.0037(3) 0.0564(9) Uani 1 1 d . . .
H3A H 0.6225 -0.0135 1.0287 0.068 Uiso 1 1 calc R . .
C4 C 0.7419(4) 0.0418(3) 0.8389(3) 0.0682(11) Uani 1 1 d . . .
C5 C 0.6843(6) 0.0371(4) 0.7375(4) 0.1007(19) Uani 1 1 d . . .
H5A H 0.7126 0.1128 0.7114 0.151 Uiso 1 1 calc R . .
H5B H 0.6039 0.0019 0.7489 0.151 Uiso 1 1 calc R . .
H5C H 0.6993 -0.0063 0.6873 0.151 Uiso 1 1 calc R . .
C6 C 0.6958(6) -0.0776(4) 0.8785(5) 0.0965(18) Uani 1 1 d . . .
H6A H 0.7326 -0.0761 0.9432 0.145 Uiso 1 1 calc R . .
H6B H 0.7097 -0.1211 0.8274 0.145 Uiso 1 1 calc R . .
H6C H 0.6155 -0.1118 0.8901 0.145 Uiso 1 1 calc R . .
C7 C 0.8678(5) 0.0953(5) 0.8298(5) 0.0916(17) Uani 1 1 d . . .
H7A H 0.8993 0.0961 0.8975 0.137 Uiso 1 1 calc R . .
H7B H 0.8991 0.1717 0.8046 0.137 Uiso 1 1 calc R . .
H7C H 0.8858 0.0524 0.7815 0.137 Uiso 1 1 calc R . .
C8 C 0.6892(3) 0.2261(3) 0.4655(2) 0.0510(7) Uani 1 1 d . . .
C9 C 0.7778(5) 0.2148(5) 0.5069(4) 0.0884(15) Uani 1 1 d . . .
H9A H 0.8210 0.2613 0.5620 0.106 Uiso 1 1 calc R . .
C10 C 0.8013(6) 0.1357(5) 0.4670(5) 0.0995(18) Uani 1 1 d . . .
H10B H 0.8593 0.1268 0.4957 0.119 Uiso 1 1 calc R . .
C11 C 0.7389(6) 0.0696(5) 0.3842(4) 0.0959(18) Uani 1 1 d . . .
H11A H 0.7504 0.0116 0.3599 0.115 Uiso 1 1 calc R . .
C12 C 0.6646(6) 0.0877(5) 0.3403(4) 0.0971(18) Uani 1 1 d . . .
H12A H 0.6265 0.0466 0.2809 0.117 Uiso 1 1 calc R . .
C13 C 0.6404(6) 0.1682(5) 0.3806(4) 0.0960(18) Uani 1 1 d . . .
H13A H 0.5877 0.1812 0.3461 0.115 Uiso 1 1 calc R . .
B1 B 0.6667 0.3333 1.0176(4) 0.0462(13) Uani 1 3 d S . .
H10A H 0.6667 0.3333 1.0945 0.055 Uiso 1 3 calc SR . .
O1 O 1.0000 0.0000 0.6050(4) 0.111(2) Uani 1 3 d S . .
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Ag Ag -0.8971 1.1015 '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'
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
_geom_angle_publ_flag
P1 Ag1 S1 119.894(17) . 2_655 ?
P1 Ag1 S1 119.894(17) . 3_665 ?
S1 Ag1 S1 97.32(2) 2_655 3_665 ?
P1 Ag1 S1 119.895(17) . . ?
S1 Ag1 S1 97.32(2) 2_655 . ?
S1 Ag1 S1 97.32(2) 3_665 . ?
C1 S1 Ag1 100.14(10) . . ?
C8 P1 C8 103.54(12) 3_665 . ?
C8 P1 C8 103.54(12) 3_665 2_655 ?
C8 P1 C8 103.54(12) . 2_655 ?
C8 P1 Ag1 114.90(10) 3_665 . ?
C8 P1 Ag1 114.90(10) . . ?
C8 P1 Ag1 114.90(10) 2_655 . ?
C1 N1 C3 108.3(3) . . ?
C1 N1 C4 127.5(3) . . ?
C3 N1 C4 123.9(3) . . ?
C1 N2 C2 108.1(3) . . ?
C1 N2 B1 133.8(3) . . ?
C2 N2 B1 117.9(3) . . ?
N2 C1 N1 107.1(3) . . ?
N2 C1 S1 126.3(2) . . ?
N1 C1 S1 126.5(2) . . ?
C3 C2 N2 109.2(3) . . ?
C2 C3 N1 107.4(3) . . ?
N1 C4 C7 109.6(4) . . ?
N1 C4 C5 107.7(4) . . ?
C7 C4 C5 113.8(5) . . ?
N1 C4 C6 109.2(4) . . ?
C7 C4 C6 108.0(4) . . ?
C5 C4 C6 108.4(4) . . ?
C13 C8 C9 117.0(4) . . ?
C13 C8 P1 126.5(3) . . ?
C9 C8 P1 115.9(3) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 C11 119.4(5) . . ?
C12 C11 C10 119.9(5) . . ?
C11 C12 C13 120.7(5) . . ?
C8 C13 C12 122.1(5) . . ?
N2 B1 N2 113.78(18) 2_655 . ?
N2 B1 N2 113.78(18) 2_655 3_665 ?
N2 B1 N2 113.79(18) . 3_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 P1 2.4239(12) . ?
Ag1 S1 2.5896(7) 2_655 ?
Ag1 S1 2.5897(7) 3_665 ?
Ag1 S1 2.5897(7) . ?
S1 C1 1.709(3) . ?
P1 C8 1.819(3) 3_665 ?
P1 C8 1.819(3) . ?
P1 C8 1.819(3) 2_655 ?
N1 C1 1.374(4) . ?
N1 C3 1.391(4) . ?
N1 C4 1.497(5) . ?
N2 C1 1.357(4) . ?
N2 C2 1.383(4) . ?
N2 B1 1.546(3) . ?
C2 C3 1.327(6) . ?
C4 C7 1.507(7) . ?
C4 C5 1.511(7) . ?
C4 C6 1.521(6) . ?
C8 C13 1.320(6) . ?
C8 C9 1.406(6) . ?
C9 C10 1.380(7) . ?
C10 C11 1.384(8) . ?
C11 C12 1.296(8) . ?
C12 C13 1.403(7) . ?
B1 N2 1.546(3) 2_655 ?
B1 N2 1.546(3) 3_665 ?
