#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:13:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179885 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018169.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_7018169
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            'C64 H43 Au3 B Cu F4 N3 P3'
_chemical_formula_weight         1688.17
_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                   16.9942(7)
_cell_length_b                   16.9942(7)
_cell_length_c                   16.6654(11)
_cell_measurement_reflns_used    7128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.40
_cell_volume                     4168.2(4)
_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      150(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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18620
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    8.417
_exptl_absorpt_correction_T_max  0.3236
_exptl_absorpt_correction_T_min  0.2659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0231
_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)+(0.0188P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0427
_reflns_number_gt                4868
_reflns_number_total             5424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11710j.txt
_cod_data_source_block           ag3cu_150
_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               7018169
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
Au1 Au 0.638809(10) 0.213946(10) 0.182130(10) 0.02664(4) Uani 1 1 d .
Cu1 Cu 0.6667 0.3333 0.04341(5) 0.0316(2) Uani 1 3 d S
P1 P 0.60355(7) 0.21444(7) 0.31438(6) 0.0229(2) Uani 1 1 d .
C1 C 0.6667 0.3333 0.3549(4) 0.0213(13) Uani 1 3 d S
H1 H 0.6667 0.3333 0.4137 0.026 Uiso 1 3 calc SR
C2 C 0.6737(3) 0.2141(3) 0.0665(3) 0.0331(10) Uani 1 1 d .
C3 C 0.7002(3) 0.2207(3) -0.0017(3) 0.0312(10) Uani 1 1 d .
C4 C 0.7354(3) 0.2202(3) -0.0802(2) 0.0285(9) Uani 1 1 d .
C5 C 0.8234(3) 0.2369(3) -0.0885(3) 0.0383(11) Uani 1 1 d .
H5 H 0.8609 0.2519 -0.0437 0.046 Uiso 1 1 calc R
C6 C 0.8563(3) 0.2313(3) -0.1643(3) 0.0407(11) Uani 1 1 d .
H6 H 0.9144 0.2394 -0.1692 0.049 Uiso 1 1 calc R
C7 C 0.8031(3) 0.2138(3) -0.2308(3) 0.0339(11) Uani 1 1 d .
C8 C 0.7163(3) 0.2003(3) -0.2232(3) 0.0406(11) Uani 1 1 d .
H8 H 0.6806 0.1897 -0.2686 0.049 Uiso 1 1 calc R
C9 C 0.6815(3) 0.2025(3) -0.1474(3) 0.0393(11) Uani 1 1 d .
H9 H 0.6225 0.1921 -0.1424 0.047 Uiso 1 1 calc R
C10 C 0.8365(4) 0.2071(3) -0.3086(3) 0.0438(12) Uani 1 1 d .
C11 C 0.6306(3) 0.1439(3) 0.3778(3) 0.0245(9) Uani 1 1 d .
C12 C 0.6397(3) 0.0766(3) 0.3404(3) 0.0328(10) Uani 1 1 d .
H12 H 0.6368 0.0721 0.2847 0.039 Uiso 1 1 calc R
C13 C 0.6530(3) 0.0166(3) 0.3847(3) 0.0418(12) Uani 1 1 d .
H13 H 0.6578 -0.0295 0.3592 0.050 Uiso 1 1 calc R
C14 C 0.6592(4) 0.0243(4) 0.4669(3) 0.0470(14) Uani 1 1 d .
H14 H 0.6684 -0.0166 0.4969 0.056 Uiso 1 1 calc R
C15 C 0.6520(3) 0.0911(3) 0.5045(3) 0.0437(12) Uani 1 1 d .
H15 H 0.6579 0.0966 0.5600 0.052 Uiso 1 1 calc R
C16 C 0.6359(3) 0.1516(3) 0.4610(3) 0.0337(10) Uani 1 1 d .
H16 H 0.6289 0.1961 0.4870 0.040 Uiso 1 1 calc R
C17 C 0.4832(3) 0.1712(3) 0.3313(2) 0.0259(8) Uani 1 1 d .
C18 C 0.4257(3) 0.1487(3) 0.2654(3) 0.0293(9) Uani 1 1 d .
H18 H 0.4499 0.1588 0.2139 0.035 Uiso 1 1 calc R
C19 C 0.3332(3) 0.1114(3) 0.2758(3) 0.0363(11) Uani 1 1 d .
H19 H 0.2947 0.0951 0.2316 0.044 Uiso 1 1 calc R
C20 C 0.2989(3) 0.0988(3) 0.3530(3) 0.0406(12) Uani 1 1 d .
H20 H 0.2368 0.0746 0.3604 0.049 Uiso 1 1 calc R
C21 C 0.3542(3) 0.1211(3) 0.4184(3) 0.0367(11) Uani 1 1 d .
H21 H 0.3299 0.1125 0.4698 0.044 Uiso 1 1 calc R
C22 C 0.4459(3) 0.1565(3) 0.4081(3) 0.0303(9) Uani 1 1 d .
H22 H 0.4835 0.1707 0.4527 0.036 Uiso 1 1 calc R
N1 N 0.8623(3) 0.1985(3) -0.3705(3) 0.0559(14) Uani 1 1 d .
B1 B 0.6667 0.3333 0.6236(5) 0.0313(18) Uani 1 3 d S
F1 F 0.6667 0.3333 0.5393(5) 0.124(3) Uani 1 3 d S
F2 F 0.6513(4) 0.4012(3) 0.6384(4) 0.1225(19) Uani 1 1 d .
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'
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'
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'
F F 0.0171 0.0103 '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'
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 178.25(14) . .
C2 Au1 Cu1 45.94(12) . .
P1 Au1 Cu1 134.80(3) . .
C2 Au1 Au1 86.18(12) . 2_655
P1 Au1 Au1 93.20(3) . 2_655
Cu1 Au1 Au1 57.382(9) . 2_655
C2 Au1 Au1 102.35(12) . 3_665
P1 Au1 Au1 78.72(3) . 3_665
Cu1 Au1 Au1 57.382(9) . 3_665
Au1 Au1 Au1 60.0 2_655 3_665
C2 Cu1 C2 116.80(8) . 2_655
C2 Cu1 C2 116.79(8) . 3_665
C2 Cu1 C2 116.79(8) 2_655 3_665
C2 Cu1 C3 30.45(16) . .
C2 Cu1 C3 112.28(17) 2_655 .
C2 Cu1 C3 130.90(17) 3_665 .
C2 Cu1 C3 130.90(17) . 2_655
C2 Cu1 C3 30.46(16) 2_655 2_655
C2 Cu1 C3 112.28(17) 3_665 2_655
C3 Cu1 C3 110.49(11) . 2_655
C2 Cu1 C3 112.28(17) . 3_665
C2 Cu1 C3 130.90(17) 2_655 3_665
C2 Cu1 C3 30.46(16) 3_665 3_665
C3 Cu1 C3 110.49(11) . 3_665
C3 Cu1 C3 110.48(11) 2_655 3_665
C2 Cu1 Au1 43.03(13) . .
C2 Cu1 Au1 107.24(13) 2_655 .
C2 Cu1 Au1 90.54(12) 3_665 .
C3 Cu1 Au1 73.42(11) . .
C3 Cu1 Au1 137.25(11) 2_655 .
C3 Cu1 Au1 107.07(11) 3_665 .
C2 Cu1 Au1 90.54(12) . 2_655
C2 Cu1 Au1 43.03(13) 2_655 2_655
C2 Cu1 Au1 107.24(13) 3_665 2_655
C3 Cu1 Au1 107.07(11) . 2_655
C3 Cu1 Au1 73.43(11) 2_655 2_655
C3 Cu1 Au1 137.25(11) 3_665 2_655
Au1 Cu1 Au1 65.235(18) . 2_655
C2 Cu1 Au1 107.24(13) . 3_665
C2 Cu1 Au1 90.53(12) 2_655 3_665
C2 Cu1 Au1 43.03(13) 3_665 3_665
C3 Cu1 Au1 137.25(11) . 3_665
C3 Cu1 Au1 107.07(11) 2_655 3_665
C3 Cu1 Au1 73.42(11) 3_665 3_665
Au1 Cu1 Au1 65.236(18) . 3_665
Au1 Cu1 Au1 65.235(18) 2_655 3_665
C17 P1 C11 104.31(18) . .
C17 P1 C1 107.53(14) . .
C11 P1 C1 107.7(2) . .
C17 P1 Au1 113.13(14) . .
C11 P1 Au1 113.86(14) . .
C1 P1 Au1 109.94(19) . .
P1 C1 P1 107.8(2) . 2_655
P1 C1 P1 107.8(2) . 3_665
P1 C1 P1 107.8(2) 2_655 3_665
P1 C1 H1 111.1 . .
P1 C1 H1 111.1 2_655 .
P1 C1 H1 111.1 3_665 .
C3 C2 Au1 175.0(4) . .
C3 C2 Cu1 86.5(3) . .
Au1 C2 Cu1 91.03(18) . .
C2 C3 C4 172.7(5) . .
C2 C3 Cu1 63.1(3) . .
C4 C3 Cu1 124.0(3) . .
C9 C4 C5 119.7(4) . .
C9 C4 C3 120.4(4) . .
C5 C4 C3 119.9(4) . .
C4 C5 C6 120.2(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 120.1(5) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 119.9(4) . .
C6 C7 C10 120.1(5) . .
C8 C7 C10 120.0(4) . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C4 C9 C8 119.6(4) . .
C4 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N1 C10 C7 177.5(5) . .
C12 C11 C16 120.0(4) . .
C12 C11 P1 117.0(3) . .
C16 C11 P1 122.9(3) . .
C13 C12 C11 120.3(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.0(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.4(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 120.8(5) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C11 C16 C15 118.5(4) . .
C11 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
C18 C17 C22 118.8(4) . .
C18 C17 P1 118.8(3) . .
C22 C17 P1 122.3(3) . .
C19 C18 C17 120.6(4) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 118.8(4) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
C21 C20 C19 121.5(4) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 119.7(5) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C21 C22 C17 120.6(4) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
F2 B1 F2 116.7(3) 3_665 2_655
F2 B1 F2 116.6(3) 3_665 .
F2 B1 F2 116.7(3) 2_655 .
F2 B1 F1 100.7(5) 3_665 .
F2 B1 F1 100.7(5) 2_655 .
F2 B1 F1 100.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C2 2.016(5) .
Au1 P1 2.2851(11) .
Au1 Cu1 2.9538(7) .
Au1 Au1 3.1843(3) 2_655
Au1 Au1 3.1843(3) 3_665
Cu1 C2 2.123(4) .
Cu1 C2 2.123(4) 2_655
Cu1 C2 2.123(4) 3_665
Cu1 C3 2.376(4) .
Cu1 C3 2.376(4) 2_655
Cu1 C3 2.376(4) 3_665
Cu1 Au1 2.9537(7) 2_655
Cu1 Au1 2.9537(7) 3_665
P1 C17 1.817(4) .
P1 C11 1.821(4) .
P1 C1 1.876(3) .
C1 P1 1.876(3) 2_655
C1 P1 1.876(3) 3_665
C1 H1 0.9800 .
C2 C3 1.207(6) .
C3 C4 1.440(6) .
C4 C9 1.381(6) .
C4 C5 1.384(6) .
C5 C6 1.404(6) .
C5 H5 0.9300 .
C6 C7 1.367(7) .
C6 H6 0.9300 .
C7 C8 1.381(7) .
C7 C10 1.442(7) .
C8 C9 1.403(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N1 1.159(6) .
C11 C12 1.377(6) .
C11 C16 1.392(6) .
C12 C13 1.367(6) .
C12 H12 0.9300 .
C13 C14 1.375(8) .
C13 H13 0.9300 .
C14 C15 1.354(7) .
C14 H14 0.9300 .
C15 C16 1.392(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.390(6) .
C17 C22 1.393(6) .
C18 C19 1.381(6) .
C18 H18 0.9300 .
C19 C20 1.384(7) .
C19 H19 0.9300 .
C20 C21 1.364(7) .
C20 H20 0.9300 .
C21 C22 1.372(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
B1 F2 1.327(4) 3_665
B1 F2 1.327(4) 2_655
B1 F2 1.327(4) .
B1 F1 1.405(11) .
