#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:09 +0100 (vie 25 de mar de 2016) $
#$Revision: 179885 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018170.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_7018170
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 H52 Au3 B Cu F4 O3 P3'
_chemical_formula_weight         1703.22
_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                   17.1541(8)
_cell_length_b                   17.1541(8)
_cell_length_c                   16.7640(8)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.37
_cell_volume                     4272.1(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      170(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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18951
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    8.215
_exptl_absorpt_correction_T_max  0.5934
_exptl_absorpt_correction_T_min  0.4734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0217
_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)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                4536
_reflns_number_total             5509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11710j.txt
_cod_data_source_block           au3omexp
_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               7018170
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 1.116606(9) 0.095138(9) 0.620310(6) 0.04469(4) Uani 1 1 d .
Cu1 Cu 1.0000 0.0000 0.48465(5) 0.0568(2) Uani 1 3 d S
P1 P 1.11831(6) 0.05835(7) 0.75091(6) 0.0373(2) Uani 1 1 d .
C1 C 1.0000 0.0000 0.7914(4) 0.0360(13) Uani 1 3 d S
H1 H 1.0000 0.0000 0.8499 0.043 Uiso 1 3 calc SR
C2 C 1.1127(3) 0.1302(3) 0.5061(3) 0.0528(10) Uani 1 1 d .
C3 C 1.1094(3) 0.1518(3) 0.4384(3) 0.0499(10) Uani 1 1 d .
C4 C 1.1127(3) 0.1848(3) 0.3594(2) 0.0465(9) Uani 1 1 d .
C5 C 1.1122(3) 0.2638(3) 0.3470(3) 0.0567(11) Uani 1 1 d .
H5 H 1.1083 0.2950 0.3907 0.068 Uiso 1 1 calc R
C6 C 1.1174(3) 0.2986(3) 0.2697(3) 0.0620(11) Uani 1 1 d .
H6 H 1.1161 0.3517 0.2627 0.074 Uiso 1 1 calc R
C7 C 1.1242(3) 0.2542(3) 0.2059(3) 0.0609(12) Uani 1 1 d .
C8 C 1.1218(4) 0.1742(3) 0.2172(3) 0.0699(13) Uani 1 1 d .
H8 H 1.1229 0.1419 0.1731 0.084 Uiso 1 1 calc R
C9 C 1.1179(3) 0.1404(3) 0.2927(3) 0.0626(11) Uani 1 1 d .
H9 H 1.1188 0.0869 0.2988 0.075 Uiso 1 1 calc R
C10 C 1.1341(4) 0.3637(4) 0.1131(4) 0.107(2) Uani 1 1 d .
H10A H 1.1421 0.3758 0.0568 0.160 Uiso 1 1 calc R
H10B H 1.1836 0.4113 0.1415 0.160 Uiso 1 1 calc R
H10C H 1.0789 0.3602 0.1300 0.160 Uiso 1 1 calc R
C11 C 1.1845(2) 0.1539(2) 0.8156(2) 0.0403(9) Uani 1 1 d .
C12 C 1.2514(3) 0.2324(3) 0.7812(3) 0.0523(10) Uani 1 1 d .
H12 H 1.2584 0.2356 0.7260 0.063 Uiso 1 1 calc R
C13 C 1.3071(3) 0.3050(3) 0.8267(4) 0.0721(14) Uani 1 1 d .
H13 H 1.3517 0.3573 0.8028 0.087 Uiso 1 1 calc R
C14 C 1.2969(4) 0.3005(3) 0.9073(4) 0.0810(17) Uani 1 1 d .
H14 H 1.3354 0.3500 0.9382 0.097 Uiso 1 1 calc R
C15 C 1.2320(4) 0.2254(3) 0.9433(3) 0.0769(15) Uani 1 1 d .
H15 H 1.2253 0.2240 0.9984 0.092 Uiso 1 1 calc R
C16 C 1.1755(3) 0.1506(3) 0.8981(3) 0.0581(11) Uani 1 1 d .
H16 H 1.1318 0.0984 0.9228 0.070 Uiso 1 1 calc R
C17 C 1.1637(2) -0.0168(2) 0.7658(2) 0.0430(9) Uani 1 1 d .
C18 C 1.1835(3) -0.0514(3) 0.6994(3) 0.0561(11) Uani 1 1 d .
H18 H 1.1722 -0.0372 0.6488 0.067 Uiso 1 1 calc R
C19 C 1.2199(3) -0.1069(3) 0.7072(4) 0.0704(15) Uani 1 1 d .
H19 H 1.2339 -0.1294 0.6624 0.084 Uiso 1 1 calc R
C20 C 1.2353(3) -0.1285(3) 0.7832(5) 0.089(2) Uani 1 1 d .
H20 H 1.2574 -0.1678 0.7894 0.107 Uiso 1 1 calc R
C21 C 1.2182(3) -0.0926(3) 0.8484(4) 0.0759(15) Uani 1 1 d .
H21 H 1.2314 -0.1056 0.8988 0.091 Uiso 1 1 calc R
C22 C 1.1817(3) -0.0374(3) 0.8415(3) 0.0587(11) Uani 1 1 d .
H22 H 1.1692 -0.0142 0.8868 0.070 Uiso 1 1 calc R
O1 O 1.1305(3) 0.2818(3) 0.1290(2) 0.0905(12) Uani 1 1 d .
B1 B 1.6667 0.3333 0.3831(5) 0.053(2) Uani 1 3 d S
F1 F 1.7480(4) 0.3520(5) 0.4003(5) 0.221(3) Uani 1 1 d .
F2 F 1.6667 0.3333 0.3129(8) 0.246(6) 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'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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'
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 177.84(13) . .
C2 Au1 Cu1 46.69(12) . .
P1 Au1 Cu1 133.67(3) . .
C2 Au1 Au1 102.87(12) . 3_765
P1 Au1 Au1 77.90(2) . 3_765
Cu1 Au1 Au1 56.946(9) . 3_765
C2 Au1 Au1 85.27(11) . 2_645
P1 Au1 Au1 93.43(2) . 2_645
Cu1 Au1 Au1 56.946(9) . 2_645
Au1 Au1 Au1 60.0 3_765 2_645
C2 Cu1 C2 117.21(7) . 2_645
C2 Cu1 C2 117.22(7) . 3_765
C2 Cu1 C2 117.21(7) 2_645 3_765
C2 Cu1 C3 113.26(16) . 3_765
C2 Cu1 C3 129.52(16) 2_645 3_765
C2 Cu1 C3 29.38(15) 3_765 3_765
C2 Cu1 C3 29.38(15) . .
C2 Cu1 C3 113.26(16) 2_645 .
C2 Cu1 C3 129.52(16) 3_765 .
C3 Cu1 C3 110.49(10) 3_765 .
C2 Cu1 C3 129.52(16) . 2_645
C2 Cu1 C3 29.38(15) 2_645 2_645
C2 Cu1 C3 113.26(16) 3_765 2_645
C3 Cu1 C3 110.49(10) 3_765 2_645
C3 Cu1 C3 110.49(10) . 2_645
C2 Cu1 Au1 90.45(12) . 2_645
C2 Cu1 Au1 43.58(13) 2_645 2_645
C2 Cu1 Au1 108.87(13) 3_765 2_645
C3 Cu1 Au1 137.63(11) 3_765 2_645
C3 Cu1 Au1 106.92(10) . 2_645
C3 Cu1 Au1 72.95(11) 2_645 2_645
C2 Cu1 Au1 108.87(13) . 3_765
C2 Cu1 Au1 90.46(12) 2_645 3_765
C2 Cu1 Au1 43.58(13) 3_765 3_765
C3 Cu1 Au1 72.96(11) 3_765 3_765
C3 Cu1 Au1 137.63(11) . 3_765
C3 Cu1 Au1 106.92(10) 2_645 3_765
Au1 Cu1 Au1 66.106(19) 2_645 3_765
C2 Cu1 Au1 43.58(13) . .
C2 Cu1 Au1 108.87(13) 2_645 .
C2 Cu1 Au1 90.46(12) 3_765 .
C3 Cu1 Au1 106.92(10) 3_765 .
C3 Cu1 Au1 72.96(11) . .
C3 Cu1 Au1 137.63(11) 2_645 .
Au1 Cu1 Au1 66.107(19) 2_645 .
Au1 Cu1 Au1 66.106(19) 3_765 .
C11 P1 C17 105.10(17) . .
C11 P1 C1 106.60(19) . .
C17 P1 C1 107.59(13) . .
C11 P1 Au1 114.37(13) . .
C17 P1 Au1 113.27(13) . .
C1 P1 Au1 109.47(17) . .
P1 C1 P1 107.76(19) 3_765 2_645
P1 C1 P1 107.76(19) 3_765 .
P1 C1 P1 107.76(19) 2_645 .
P1 C1 H1 111.1 3_765 .
P1 C1 H1 111.1 2_645 .
P1 C1 H1 111.1 . .
C3 C2 Au1 178.8(4) . .
C3 C2 Cu1 90.3(3) . .
Au1 C2 Cu1 89.74(17) . .
C2 C3 C4 174.9(5) . .
C2 C3 Cu1 60.3(3) . .
C4 C3 Cu1 124.8(3) . .
C5 C4 C9 117.2(4) . .
C5 C4 C3 120.7(4) . .
C9 C4 C3 122.1(4) . .
C4 C5 C6 121.6(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 119.6(4) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 O1 124.7(5) . .
C6 C7 C8 119.3(4) . .
O1 C7 C8 115.9(5) . .
C7 C8 C9 121.3(4) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C4 C9 C8 120.9(4) . .
C4 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 118.4(4) . .
C12 C11 P1 118.0(3) . .
C16 C11 P1 123.5(3) . .
C13 C12 C11 121.1(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C14 C13 C12 119.6(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 C14 C13 121.2(5) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 120.0(5) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 119.7(4) . .
C15 C16 H16 120.1 . .
C11 C16 H16 120.1 . .
C18 C17 C22 119.4(4) . .
C18 C17 P1 118.5(3) . .
C22 C17 P1 122.0(3) . .
C19 C18 C17 120.8(5) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 118.9(5) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
C21 C20 C19 120.3(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 121.4(5) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C17 119.0(5) . .
C21 C22 H22 120.5 . .
C17 C22 H22 120.5 . .
C7 O1 C10 119.0(5) . .
F2 B1 F1 102.9(6) . .
F2 B1 F1 102.9(6) . 3_875
F1 B1 F1 115.2(4) . 3_875
F2 B1 F1 102.9(6) . 2_745
F1 B1 F1 115.2(4) . 2_745
F1 B1 F1 115.2(4) 3_875 2_745
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C2 2.018(5) .
Au1 P1 2.2828(10) .
Au1 Cu1 2.9278(7) .
Au1 Au1 3.1937(3) 3_765
Au1 Au1 3.1938(3) 2_645
Cu1 C2 2.130(4) .
Cu1 C2 2.130(4) 2_645
Cu1 C2 2.130(4) 3_765
Cu1 C3 2.453(4) 3_765
Cu1 C3 2.453(4) .
Cu1 C3 2.453(4) 2_645
Cu1 Au1 2.9278(7) 2_645
Cu1 Au1 2.9278(7) 3_765
P1 C11 1.814(4) .
P1 C17 1.826(4) .
P1 C1 1.884(2) .
C1 P1 1.884(2) 3_765
C1 P1 1.884(2) 2_645
C1 H1 0.9800 .
C2 C3 1.204(6) .
C3 C4 1.431(6) .
C4 C5 1.375(6) .
C4 C9 1.380(6) .
C5 C6 1.412(6) .
C5 H5 0.9300 .
C6 C7 1.350(7) .
C6 H6 0.9300 .
C7 O1 1.359(5) .
C7 C8 1.365(7) .
C8 C9 1.381(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 O1 1.402(8) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.386(5) .
C11 C16 1.389(6) .
C12 C13 1.362(6) .
C12 H12 0.9300 .
C13 C14 1.359(8) .
C13 H13 0.9300 .
C14 C15 1.353(8) .
C14 H14 0.9300 .
C15 C16 1.384(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.382(5) .
C17 C22 1.394(6) .
C18 C19 1.381(7) .
C18 H18 0.9300 .
C19 C20 1.387(8) .
C19 H19 0.9300 .
C20 C21 1.357(8) .
C20 H20 0.9300 .
C21 C22 1.376(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
B1 F2 1.177(14) .
B1 F1 1.299(6) .
B1 F1 1.299(6) 3_875
B1 F1 1.299(6) 2_745
