#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008688.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_7008688
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 H49 B Cu N6 P S3'
_chemical_formula_weight         803.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :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            3
_cell_length_a                   16.2864(7)
_cell_length_b                   16.2864(7)
_cell_length_c                   12.9249(11)
_cell_measurement_reflns_used    4505
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.50
_cell_volume                     2969.0(3)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6412
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.458(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0427
_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)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2613
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506046j.txt
_cod_data_source_block           drab65
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      R3
_cod_database_code               7008688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
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
Cu1 Cu 0.6667 0.3333 0.18853(4) 0.02939(16) Uani 1 3 d S . .
P1 P 0.6667 0.3333 0.36040(10) 0.0266(2) Uani 1 3 d S . .
S1 S 0.75983(5) 0.27547(5) 0.11441(5) 0.03207(17) Uani 1 1 d . . .
N1 N 0.77182(15) 0.37475(15) -0.06043(18) 0.0275(5) Uani 1 1 d . . .
N2 N 0.91046(16) 0.41935(16) 0.0099(2) 0.0304(5) Uani 1 1 d . . .
B1 B 0.6667 0.3333 -0.0931(4) 0.0277(10) Uani 1 3 d S . .
H1B H 0.6667 0.3333 -0.174(4) 0.012(11) Uiso 1 3 d S . .
C1 C 0.81520(18) 0.35800(18) 0.0195(2) 0.0273(5) Uani 1 1 d . . .
C2 C 0.8413(2) 0.4484(2) -0.1190(2) 0.0333(6) Uani 1 1 d . . .
H2 H 0.8307 0.4745 -0.1788 0.040 Uiso 1 1 calc R . .
C3 C 0.9255(2) 0.4756(2) -0.0763(3) 0.0349(6) Uani 1 1 d . . .
H3 H 0.9844 0.5242 -0.1002 0.042 Uiso 1 1 calc R . .
C4 C 0.9877(2) 0.4317(2) 0.0829(3) 0.0342(6) Uani 1 1 d . . .
C5 C 0.9728(3) 0.4674(3) 0.1862(3) 0.0500(8) Uani 1 1 d . . .
H5A H 0.9755 0.5277 0.1761 0.075 Uiso 1 1 calc R . .
H5B H 1.0221 0.4755 0.2342 0.075 Uiso 1 1 calc R . .
H5C H 0.9114 0.4217 0.2142 0.075 Uiso 1 1 calc R . .
C6 C 0.9884(2) 0.3388(2) 0.0932(3) 0.0484(9) Uani 1 1 d . . .
H6A H 0.9287 0.2907 0.1225 0.073 Uiso 1 1 calc R . .
H6B H 1.0401 0.3481 0.1381 0.073 Uiso 1 1 calc R . .
H6C H 0.9968 0.3184 0.0255 0.073 Uiso 1 1 calc R . .
C7 C 1.0829(2) 0.5061(3) 0.0381(3) 0.0509(9) Uani 1 1 d . . .
H7A H 1.0911 0.4862 -0.0300 0.076 Uiso 1 1 calc R . .
H7B H 1.1336 0.5132 0.0832 0.076 Uiso 1 1 calc R . .
H7C H 1.0844 0.5663 0.0326 0.076 Uiso 1 1 calc R . .
C8 C 0.77760(19) 0.42285(19) 0.4204(2) 0.0286(5) Uani 1 1 d . . .
C9 C 0.8273(3) 0.5103(3) 0.3744(3) 0.0529(9) Uani 1 1 d . . .
H9 H 0.8024 0.5238 0.3153 0.063 Uiso 1 1 calc R . .
C10 C 0.9141(3) 0.5793(3) 0.4143(3) 0.0627(11) Uani 1 1 d . . .
H10 H 0.9476 0.6388 0.3821 0.075 Uiso 1 1 calc R . .
C11 C 0.9507(2) 0.5604(3) 0.5006(3) 0.0489(9) Uani 1 1 d . . .
H11 H 1.0106 0.6061 0.5256 0.059 Uiso 1 1 calc R . .
C12 C 0.9007(3) 0.4758(3) 0.5500(4) 0.0602(12) Uani 1 1 d . . .
H12 H 0.9243 0.4642 0.6112 0.072 Uiso 1 1 calc R . .
C13 C 0.8142(3) 0.4062(2) 0.5094(4) 0.0538(10) Uani 1 1 d . . .
H13 H 0.7804 0.3473 0.5430 0.065 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'
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'
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
_geom_angle_publ_flag
P1 Cu1 S1 114.02(2) . 3_665 ?
P1 Cu1 S1 114.02(2) . . ?
S1 Cu1 S1 104.56(2) 3_665 . ?
P1 Cu1 S1 114.02(2) . 2_655 ?
S1 Cu1 S1 104.56(2) 3_665 2_655 ?
S1 Cu1 S1 104.56(2) . 2_655 ?
C8 P1 C8 103.37(12) 2_655 . ?
C8 P1 C8 103.37(12) 2_655 3_665 ?
C8 P1 C8 103.37(11) . 3_665 ?
C8 P1 Cu1 115.04(10) 2_655 . ?
C8 P1 Cu1 115.04(10) . . ?
C8 P1 Cu1 115.04(10) 3_665 . ?
C1 S1 Cu1 99.78(9) . . ?
C1 N1 C2 107.9(2) . . ?
C1 N1 B1 133.9(3) . . ?
C2 N1 B1 118.1(3) . . ?
C1 N2 C3 108.5(2) . . ?
C1 N2 C4 127.5(2) . . ?
C3 N2 C4 123.9(2) . . ?
N1 B1 N1 112.88(19) 2_655 3_665 ?
N1 B1 N1 112.88(19) 2_655 . ?
N1 B1 N1 112.88(19) 3_665 . ?
N1 B1 H1B 105.8(2) 2_655 . ?
N1 B1 H1B 105.8(2) 3_665 . ?
N1 B1 H1B 105.8(2) . . ?
N1 C1 N2 107.4(2) . . ?
N1 C1 S1 125.71(19) . . ?
N2 C1 S1 126.9(2) . . ?
C3 C2 N1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
N2 C4 C6 110.1(2) . . ?
N2 C4 C5 108.6(3) . . ?
C6 C4 C5 112.6(3) . . ?
N2 C4 C7 108.5(3) . . ?
C6 C4 C7 108.2(3) . . ?
C5 C4 C7 108.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 P1 118.5(2) . . ?
C13 C8 P1 123.1(2) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.9(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
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
Cu1 P1 2.2214(14) . ?
Cu1 S1 2.3533(7) 3_665 ?
Cu1 S1 2.3534(7) . ?
Cu1 S1 2.3534(7) 2_655 ?
P1 C8 1.832(3) 2_655 ?
P1 C8 1.832(3) . ?
P1 C8 1.832(3) 3_665 ?
S1 C1 1.707(3) . ?
N1 C1 1.354(4) . ?
N1 C2 1.391(4) . ?
N1 B1 1.553(3) . ?
N2 C1 1.368(3) . ?
N2 C3 1.384(4) . ?
N2 C4 1.503(4) . ?
B1 N1 1.553(3) 2_655 ?
B1 N1 1.553(3) 3_665 ?
B1 H1B 1.05(5) . ?
C2 C3 1.331(4) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 C6 1.524(4) . ?
C4 C5 1.524(5) . ?
C4 C7 1.526(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.373(4) . ?
C8 C13 1.383(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.370(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.359(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.396(5) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
