#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:13:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179885 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018171.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_7018171
loop_
_publ_author_name
'Shakirova, Julia R.'
'Grachova, Elena V.'
'Gurzhiy, Vladislav V.'
'Koshevoy, Igor O.'
'Melnikov, Alexei S.'
'Sizova, Olga V.'
'Tunik, Sergey P.'
'Laguna, Antonio'
_publ_section_title
;
 Luminescent heterometallic gold-copper alkynyl complexes stabilized by
 tridentate phosphine.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2941
_journal_page_last               2949
_journal_paper_doi               10.1039/c2dt11710j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C67 H52 Au3 B Cu F4 O6 P3'
_chemical_formula_weight         1787.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_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                   17.1354(7)
_cell_length_b                   17.1354(7)
_cell_length_c                   17.8646(8)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.38
_cell_volume                     4542.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    7.735
_exptl_absorpt_correction_T_max  0.5650
_exptl_absorpt_correction_T_min  0.4966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.791
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0273
_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)+(0.0196P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                4008
_reflns_number_total             5889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11710j.txt
_cod_data_source_block           au3cu_cube_0m
_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_sg_symbol_H-M      R3
_cod_database_code               7018171
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
Au1 Au 0.211560(12) 0.577726(12) 0.085900(14) 0.04990(5) Uani 1 1 d . . .
Cu1 Cu 0.3333 0.6667 0.21409(6) 0.0629(3) Uani 1 3 d S . .
P1 P 0.21496(8) 0.61319(9) -0.03761(7) 0.0420(3) Uani 1 1 d . . .
C1 C 0.3333 0.6667 -0.0733(4) 0.0405(18) Uani 1 3 d S . .
H1 H 0.3333 0.6667 -0.1281 0.049 Uiso 1 3 calc SR . .
C2 C 0.2094(3) 0.5446(4) 0.1939(3) 0.0567(14) Uani 1 1 d . . .
C3 C 0.2181(4) 0.5264(4) 0.2583(3) 0.0550(14) Uani 1 1 d . . .
C4 C 0.2202(3) 0.4902(3) 0.3296(3) 0.0514(13) Uani 1 1 d . . .
C5 C 0.2116(4) 0.5232(4) 0.3960(3) 0.0686(15) Uani 1 1 d . . .
H5 H 0.2051 0.5739 0.3973 0.082 Uiso 1 1 calc R . .
C6 C 0.2127(4) 0.4805(4) 0.4637(3) 0.0703(17) Uani 1 1 d . . .
H6 H 0.2076 0.5036 0.5094 0.084 Uiso 1 1 calc R . .
C7 C 0.2211(4) 0.4055(4) 0.4618(3) 0.0620(15) Uani 1 1 d . . .
C8 C 0.2322(4) 0.3755(4) 0.3952(4) 0.0782(18) Uani 1 1 d . . .
H8 H 0.2402 0.3257 0.3941 0.094 Uiso 1 1 calc R . .
C9 C 0.2320(4) 0.4154(4) 0.3295(3) 0.0706(17) Uani 1 1 d . . .
H9 H 0.2398 0.3929 0.2845 0.085 Uiso 1 1 calc R . .
C10 C 0.1731(3) 0.6922(3) -0.0513(3) 0.0452(11) Uani 1 1 d . . .
C11 C 0.1564(3) 0.7283(4) 0.0112(3) 0.0574(14) Uani 1 1 d . . .
H11 H 0.1682 0.7138 0.0585 0.069 Uiso 1 1 calc R . .
C12 C 0.1221(4) 0.7864(4) 0.0045(4) 0.0667(16) Uani 1 1 d . . .
H12 H 0.1102 0.8102 0.0468 0.080 Uiso 1 1 calc R . .
C13 C 0.1062(4) 0.8078(4) -0.0652(4) 0.0739(17) Uani 1 1 d . . .
H13 H 0.0843 0.8475 -0.0704 0.089 Uiso 1 1 calc R . .
C14 C 0.1219(4) 0.7721(4) -0.1268(4) 0.0701(17) Uani 1 1 d . . .
H14 H 0.1101 0.7872 -0.1738 0.084 Uiso 1 1 calc R . .
C15 C 0.1550(3) 0.7133(4) -0.1215(3) 0.0545(13) Uani 1 1 d . . .
H15 H 0.1650 0.6887 -0.1643 0.065 Uiso 1 1 calc R . .
C16 C 0.1483(3) 0.5202(3) -0.0990(3) 0.0450(12) Uani 1 1 d . . .
C17 C 0.0815(3) 0.4406(4) -0.0677(3) 0.0625(14) Uani 1 1 d . . .
H17 H 0.0747 0.4357 -0.0160 0.075 Uiso 1 1 calc R . .
C18 C 0.0248(4) 0.3685(4) -0.1125(5) 0.088(2) Uani 1 1 d . . .
H18 H -0.0208 0.3160 -0.0910 0.105 Uiso 1 1 calc R . .
C19 C 0.0358(5) 0.3743(5) -0.1876(5) 0.091(2) Uani 1 1 d . . .
H19 H -0.0014 0.3250 -0.2174 0.109 Uiso 1 1 calc R . .
C20 C 0.1025(5) 0.4535(4) -0.2208(4) 0.083(2) Uani 1 1 d . . .
H20 H 0.1088 0.4575 -0.2726 0.100 Uiso 1 1 calc R . .
C21 C 0.1583(4) 0.5247(4) -0.1771(3) 0.0574(14) Uani 1 1 d . . .
H21 H 0.2035 0.5770 -0.1992 0.069 Uiso 1 1 calc R . .
C22 C 0.2184(4) 0.3548(5) 0.5319(4) 0.0735(18) Uani 1 1 d . . .
C23 C 0.1959(6) 0.3377(6) 0.6590(4) 0.124(3) Uani 1 1 d . . .
H23A H 0.1923 0.2816 0.6460 0.186 Uiso 1 1 calc R . .
H23B H 0.1441 0.3261 0.6879 0.186 Uiso 1 1 calc R . .
H23C H 0.2495 0.3736 0.6878 0.186 Uiso 1 1 calc R . .
O2 O 0.1989(3) 0.3855(4) 0.5914(2) 0.1000(16) Uani 1 1 d . . .
O1 O 0.2352(4) 0.2947(4) 0.5307(3) 0.1044(16) Uani 1 1 d . . .
B1 B 0.3333 0.6667 -0.3384(13) 0.29(2) Uani 1 3 d S . 1
F1A F 0.3333 0.6667 -0.2754(9) 0.118(5) Uiso 0.17 1 d P A 1
F2A F 0.3713(9) 0.7525(10) -0.3737(7) 0.183(5) Uiso 0.50 1 d P B 1
F1B F 0.3333 0.6667 -0.409(2) 0.244(12) Uiso 0.17 1 d P C 2
F2B F 0.4161(10) 0.7411(9) -0.3077(9) 0.194(5) Uiso 0.50 1 d P D 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
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
C2 Au1 P1 178.74(18) . .
C2 Au1 Cu1 46.31(15) . .
P1 Au1 Cu1 133.97(4) . .
C2 Au1 Au1 101.80(16) . 3_565
P1 Au1 Au1 78.77(3) . 3_565
Cu1 Au1 Au1 56.787(11) . 3_565
C2 Au1 Au1 86.77(15) . 2_665
P1 Au1 Au1 92.56(3) . 2_665
Cu1 Au1 Au1 56.788(11) . 2_665
Au1 Au1 Au1 60.0 3_565 2_665
C2 Cu1 C2 117.22(9) 3_565 .
C2 Cu1 C2 117.22(9) 3_565 2_665
C2 Cu1 C2 117.22(9) . 2_665
C2 Cu1 C3 31.01(19) 3_565 3_565
C2 Cu1 C3 111.6(2) . 3_565
C2 Cu1 C3 131.1(2) 2_665 3_565
C2 Cu1 C3 131.1(2) 3_565 .
C2 Cu1 C3 31.01(19) . .
C2 Cu1 C3 111.6(2) 2_665 .
C3 Cu1 C3 109.36(14) 3_565 .
C2 Cu1 C3 111.6(2) 3_565 2_665
C2 Cu1 C3 131.1(2) . 2_665
C2 Cu1 C3 31.00(19) 2_665 2_665
C3 Cu1 C3 109.36(14) 3_565 2_665
C3 Cu1 C3 109.36(14) . 2_665
C2 Cu1 Au1 42.75(17) 3_565 3_565
C2 Cu1 Au1 107.79(17) . 3_565
C2 Cu1 Au1 92.14(15) 2_665 3_565
C3 Cu1 Au1 73.64(14) 3_565 3_565
C3 Cu1 Au1 138.26(14) . 3_565
C3 Cu1 Au1 108.32(14) 2_665 3_565
C2 Cu1 Au1 92.15(15) 3_565 .
C2 Cu1 Au1 42.74(17) . .
C2 Cu1 Au1 107.79(17) 2_665 .
C3 Cu1 Au1 108.32(14) 3_565 .
C3 Cu1 Au1 73.64(14) . .
C3 Cu1 Au1 138.26(14) 2_665 .
Au1 Cu1 Au1 66.43(2) 3_565 .
C2 Cu1 Au1 107.79(17) 3_565 2_665
C2 Cu1 Au1 92.15(15) . 2_665
C2 Cu1 Au1 42.74(17) 2_665 2_665
C3 Cu1 Au1 138.26(14) 3_565 2_665
C3 Cu1 Au1 108.32(14) . 2_665
C3 Cu1 Au1 73.64(14) 2_665 2_665
Au1 Cu1 Au1 66.43(2) 3_565 2_665
Au1 Cu1 Au1 66.43(2) . 2_665
C16 P1 C10 105.2(2) . .
C16 P1 C1 106.2(2) . .
C10 P1 C1 108.72(17) . .
C16 P1 Au1 115.73(17) . .
C10 P1 Au1 110.96(16) . .
C1 P1 Au1 109.7(2) . .
P1 C1 P1 109.0(2) . 3_565
P1 C1 P1 109.0(2) . 2_665
P1 C1 P1 109.0(2) 3_565 2_665
P1 C1 H1 109.9 . .
P1 C1 H1 109.9 3_565 .
P1 C1 H1 109.9 2_665 .
C3 C2 Au1 172.6(5) . .
C3 C2 Cu1 84.4(4) . .
Au1 C2 Cu1 90.9(2) . .
C2 C3 C4 170.7(6) . .
C2 C3 Cu1 64.6(3) . .
C4 C3 Cu1 123.5(4) . .
C5 C4 C9 118.8(5) . .
C5 C4 C3 124.8(5) . .
C9 C4 C3 116.4(5) . .
C4 C5 C6 120.0(6) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.0(5) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C8 C7 C6 119.0(5) . .
C8 C7 C22 118.8(6) . .
C6 C7 C22 122.2(6) . .
C7 C8 C9 122.3(6) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C8 C9 C4 120.0(6) . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C11 C10 C15 119.7(5) . .
C11 C10 P1 117.9(4) . .
C15 C10 P1 122.4(4) . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 118.9(6) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C12 120.7(5) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 121.4(6) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C10 C15 C14 118.7(5) . .
C10 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C17 C16 C21 118.2(5) . .
C17 C16 P1 118.2(4) . .
C21 C16 P1 123.6(4) . .
C18 C17 C16 120.8(6) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C19 C18 C17 119.9(7) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.6(6) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 119.7(6) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C16 120.7(6) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
O1 C22 O2 125.5(7) . .
O1 C22 C7 121.8(7) . .
O2 C22 C7 112.6(6) . .
O2 C23 H23A 109.5 . .
O2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 O2 C23 113.3(6) . .
F1A B1 F2A 116.2(11) . 2_665
F1A B1 F2A 116.2(11) . .
F2A B1 F2A 101.9(13) 2_665 .
F1A B1 F2A 116.2(11) . 3_565
F2A B1 F2A 101.9(13) 2_665 3_565
F2A B1 F2A 101.9(13) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C2 2.007(6) .
Au1 P1 2.2816(13) .
Au1 Cu1 2.9565(9) .
Au1 Au1 3.2388(3) 3_565
Au1 Au1 3.2389(3) 2_665
Cu1 C2 2.138(5) 3_565
Cu1 C2 2.138(5) .
Cu1 C2 2.138(5) 2_665
Cu1 C3 2.357(5) 3_565
Cu1 C3 2.357(5) .
Cu1 C3 2.357(5) 2_665
Cu1 Au1 2.9564(9) 3_565
Cu1 Au1 2.9565(9) 2_665
P1 C16 1.797(5) .
P1 C10 1.838(5) .
P1 C1 1.871(3) .
C1 P1 1.871(3) 3_565
C1 P1 1.871(3) 2_665
C1 H1 0.9800 .
C2 C3 1.220(7) .
C3 C4 1.425(7) .
C4 C5 1.354(7) .
C4 C9 1.394(8) .
C5 C6 1.418(7) .
C5 H5 0.9300 .
C6 C7 1.364(8) .
C6 H6 0.9300 .
C7 C8 1.347(8) .
C7 C22 1.511(8) .
C8 C9 1.360(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.375(6) .
C10 C15 1.382(7) .
C11 C12 1.392(7) .
C11 H11 0.9300 .
C12 C13 1.364(8) .
C12 H12 0.9300 .
C13 C14 1.349(8) .
C13 H13 0.9300 .
C14 C15 1.384(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.387(7) .
C16 C21 1.402(7) .
C17 C18 1.382(8) .
C17 H17 0.9300 .
C18 C19 1.351(10) .
C18 H18 0.9300 .
C19 C20 1.396(10) .
C19 H19 0.9300 .
C20 C21 1.358(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O1 1.201(7) .
C22 O2 1.302(8) .
C23 O2 1.446(8) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
B1 F1A 1.13(2) .
B1 F2A 1.424(15) 2_665
B1 F2A 1.424(15) .
B1 F2A 1.424(16) 3_565
