#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014795.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_7014795
loop_
_publ_author_name
'Bardají, Manuel'
'Barrio, Mónica'
'Espinet, Pablo'
_publ_section_title
;
 Photosensitive azobispyridine gold(i) and silver(i) complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2570
_journal_paper_doi               10.1039/c0dt01167c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C48 H38 Au2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1400.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.432(4)
_cell_angle_beta                 96.593(4)
_cell_angle_gamma                100.039(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2095(5)
_cell_length_b                   9.6233(4)
_cell_length_c                   15.0245(6)
_cell_measurement_reflns_used    4682
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7523
_cell_measurement_theta_min      3.0389
_cell_volume                     1238.48(11)
_computing_cell_refinement
;
'Thu Jan 21 09:15:57 2010'
;
_computing_data_collection
;
'Thu Jan 21 09:15:57 2010'
;
_computing_data_reduction
;
'Thu Jan 21 09:15:57 2010'
;
_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      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.9896
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8327
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.140
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Thu Jan 21 09:15:57 2010'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.1762
_exptl_crystal_size_mid          0.1097
_exptl_crystal_size_min          0.0389
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0392
_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)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3894
_reflns_number_total             5119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01167C.TXT
_cod_data_source_block           amc51
_cod_original_cell_volume        1238.48(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Au1 Au 0.90928(3) 0.19718(3) 0.844629(15) 0.04174(10) Uani 1 1 d . . .
P1 P 0.74037(18) 0.11152(17) 0.71246(10) 0.0403(4) Uani 1 1 d . . .
N1 N 1.0734(5) 0.2749(5) 0.9653(3) 0.0391(11) Uani 1 1 d . . .
C1 C 1.1626(8) 0.4099(7) 0.9919(5) 0.0532(17) Uani 1 1 d . . .
H1 H 1.1484 0.4739 0.9571 0.064 Uiso 1 1 calc R . .
C2 C 1.2743(8) 0.4566(8) 1.0687(5) 0.063(2) Uani 1 1 d . . .
H2 H 1.3331 0.5522 1.0868 0.075 Uiso 1 1 calc R . .
C3 C 1.2989(8) 0.3628(9) 1.1185(5) 0.065(2) Uani 1 1 d . . .
H3 H 1.3762 0.3921 1.1700 0.078 Uiso 1 1 calc R . .
C4 C 1.2077(8) 0.2238(8) 1.0914(4) 0.0581(19) Uani 1 1 d . . .
H4 H 1.2211 0.1582 1.1251 0.070 Uiso 1 1 calc R . .
C5 C 1.0976(7) 0.1833(7) 1.0148(4) 0.0412(14) Uani 1 1 d . . .
N2 N 0.9930(6) 0.0440(5) 0.9773(3) 0.0435(12) Uani 1 1 d . . .
C11 C 0.5687(7) 0.1753(7) 0.7258(4) 0.0440(15) Uani 1 1 d . . .
C12 C 0.5063(8) 0.2429(8) 0.6658(5) 0.0599(18) Uani 1 1 d . . .
H12 H 0.5509 0.2541 0.6151 0.072 Uiso 1 1 calc R . .
C13 C 0.3763(10) 0.2944(10) 0.6816(7) 0.083(3) Uani 1 1 d . . .
H13 H 0.3357 0.3428 0.6426 0.099 Uiso 1 1 calc R . .
C14 C 0.3092(10) 0.2738(10) 0.7539(7) 0.087(3) Uani 1 1 d . . .
H14 H 0.2216 0.3068 0.7639 0.105 Uiso 1 1 calc R . .
C15 C 0.3698(10) 0.2045(10) 0.8123(6) 0.083(2) Uani 1 1 d . . .
H15 H 0.3220 0.1890 0.8611 0.100 Uiso 1 1 calc R . .
C16 C 0.4996(9) 0.1581(9) 0.7996(5) 0.065(2) Uani 1 1 d . . .
H16 H 0.5418 0.1145 0.8411 0.078 Uiso 1 1 calc R . .
C21 C 0.8107(7) 0.1620(7) 0.6164(4) 0.0438(15) Uani 1 1 d . . .
C22 C 0.9042(8) 0.2996(8) 0.6346(5) 0.0563(18) Uani 1 1 d . . .
H22 H 0.9331 0.3637 0.6959 0.068 Uiso 1 1 calc R . .
C23 C 0.9542(10) 0.3409(9) 0.5602(6) 0.075(2) Uani 1 1 d . . .
H23 H 1.0151 0.4342 0.5718 0.090 Uiso 1 1 calc R . .
C24 C 0.9159(10) 0.2478(10) 0.4717(6) 0.078(2) Uani 1 1 d . . .
H24 H 0.9513 0.2767 0.4227 0.094 Uiso 1 1 calc R . .
C25 C 0.8255(10) 0.1113(10) 0.4534(5) 0.075(2) Uani 1 1 d . . .
H25 H 0.7998 0.0470 0.3920 0.090 Uiso 1 1 calc R . .
C26 C 0.7719(8) 0.0684(8) 0.5257(4) 0.0613(19) Uani 1 1 d . . .
H26 H 0.7093 -0.0244 0.5129 0.074 Uiso 1 1 calc R . .
C31 C 0.6878(7) -0.0892(7) 0.6748(4) 0.0450(15) Uani 1 1 d . . .
C32 C 0.7990(9) -0.1678(8) 0.6819(5) 0.0646(19) Uani 1 1 d . . .
H32 H 0.8975 -0.1170 0.7064 0.077 Uiso 1 1 calc R . .
C33 C 0.7645(12) -0.3203(10) 0.6531(6) 0.088(3) Uani 1 1 d . . .
H33 H 0.8389 -0.3735 0.6570 0.106 Uiso 1 1 calc R . .
C34 C 0.6189(14) -0.3920(9) 0.6187(6) 0.091(3) Uani 1 1 d . . .
H34 H 0.5940 -0.4951 0.6001 0.109 Uiso 1 1 calc R . .
C35 C 0.5087(12) -0.3158(10) 0.6111(7) 0.097(3) Uani 1 1 d . . .
H35 H 0.4106 -0.3669 0.5854 0.116 Uiso 1 1 calc R . .
C36 C 0.5427(9) -0.1653(8) 0.6410(6) 0.072(2) Uani 1 1 d . . .
H36 H 0.4669 -0.1134 0.6385 0.086 Uiso 1 1 calc R . .
S1 S 0.1714(2) 0.6913(2) 0.80700(14) 0.0711(6) Uani 1 1 d . . .
O1 O 0.0748(7) 0.6060(8) 0.8476(4) 0.099(2) Uani 1 1 d . . .
O2 O 0.1204(10) 0.8207(11) 0.7984(7) 0.155(4) Uani 1 1 d . . .
O3 O 0.2230(10) 0.6152(10) 0.7287(5) 0.158(4) Uani 1 1 d . . .
C41 C 0.3294(12) 0.7802(14) 0.8980(8) 0.102(3) Uani 1 1 d . . .
F1 F 0.3849(8) 0.6676(12) 0.9199(7) 0.197(4) Uani 1 1 d . . .
F2 F 0.2994(9) 0.8595(12) 0.9705(5) 0.205(5) Uani 1 1 d . . .
F3 F 0.4399(7) 0.8508(7) 0.8686(5) 0.132(2) 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'
H H 0.0000 0.0000 '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'
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'
S S 0.1246 0.1234 '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'
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
N1 Au1 P1 177.85(14) . . ?
C21 P1 C11 108.0(3) . . ?
C21 P1 C31 106.5(3) . . ?
C11 P1 C31 105.9(3) . . ?
C21 P1 Au1 112.1(2) . . ?
C11 P1 Au1 112.85(19) . . ?
C31 P1 Au1 111.0(2) . . ?
C5 N1 C1 118.3(5) . . ?
C5 N1 Au1 119.0(4) . . ?
C1 N1 Au1 122.6(4) . . ?
N1 C1 C2 121.8(6) . . ?
C3 C2 C1 119.6(6) . . ?
C2 C3 C4 118.8(6) . . ?
C5 C4 C3 119.2(6) . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 N2 111.2(5) . . ?
C4 C5 N2 126.5(5) . . ?
N2 N2 C5 114.0(6) 2_757 . ?
C16 C11 C12 119.1(7) . . ?
C16 C11 P1 118.4(5) . . ?
C12 C11 P1 122.4(5) . . ?
C11 C12 C13 119.8(7) . . ?
C14 C13 C12 119.8(8) . . ?
C13 C14 C15 120.3(8) . . ?
C16 C15 C14 120.5(8) . . ?
C15 C16 C11 120.4(8) . . ?
C26 C21 C22 119.3(6) . . ?
C26 C21 P1 121.6(5) . . ?
C22 C21 P1 119.1(5) . . ?
C21 C22 C23 119.2(7) . . ?
C24 C23 C22 120.9(7) . . ?
C23 C24 C25 120.3(7) . . ?
C24 C25 C26 120.1(7) . . ?
C21 C26 C25 120.2(7) . . ?
C36 C31 C32 119.1(6) . . ?
C36 C31 P1 122.4(6) . . ?
C32 C31 P1 118.4(5) . . ?
C33 C32 C31 120.4(8) . . ?
C34 C33 C32 118.6(9) . . ?
C33 C34 C35 121.5(8) . . ?
C36 C35 C34 119.8(9) . . ?
C35 C36 C31 120.5(8) . . ?
O3 S1 O1 117.0(5) . . ?
O3 S1 O2 114.2(6) . . ?
O1 S1 O2 112.7(5) . . ?
O3 S1 C41 107.5(6) . . ?
O1 S1 C41 104.2(4) . . ?
O2 S1 C41 98.9(6) . . ?
F2 C41 F3 111.8(12) . . ?
F2 C41 F1 107.9(11) . . ?
F3 C41 F1 104.1(9) . . ?
F2 C41 S1 114.0(8) . . ?
F3 C41 S1 112.4(8) . . ?
F1 C41 S1 105.9(9) . . ?
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
Au1 N1 2.083(4) . ?
Au1 P1 2.2272(15) . ?
P1 C21 1.800(6) . ?
P1 C11 1.805(7) . ?
P1 C31 1.810(6) . ?
N1 C5 1.334(7) . ?
N1 C1 1.335(8) . ?
C1 C2 1.366(9) . ?
C2 C3 1.357(10) . ?
C3 C4 1.371(9) . ?
C4 C5 1.359(8) . ?
C5 N2 1.429(8) . ?
N2 N2 1.242(9) 2_757 ?
C11 C16 1.375(9) . ?
C11 C12 1.382(9) . ?
C12 C13 1.392(11) . ?
C13 C14 1.355(12) . ?
C14 C15 1.370(12) . ?
C15 C16 1.362(11) . ?
C21 C26 1.370(9) . ?
C21 C22 1.383(9) . ?
C22 C23 1.387(9) . ?
C23 C24 1.343(11) . ?
C24 C25 1.363(11) . ?
C25 C26 1.379(9) . ?
C31 C36 1.368(9) . ?
C31 C32 1.387(10) . ?
C32 C33 1.374(11) . ?
C33 C34 1.363(13) . ?
C34 C35 1.364(13) . ?
C35 C36 1.356(11) . ?
S1 O3 1.381(7) . ?
S1 O1 1.410(6) . ?
S1 O2 1.438(8) . ?
S1 C41 1.780(11) . ?
C41 F2 1.231(12) . ?
C41 F3 1.314(11) . ?
C41 F1 1.378(13) . ?
