#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014796.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_7014796
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            'C18 H26 Au2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1028.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 103.326(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.1997(11)
_cell_length_b                   8.7245(4)
_cell_length_c                   7.2138(3)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4132
_cell_measurement_theta_min      2.8986
_cell_volume                     1543.28(12)
_computing_cell_refinement
;
'Tue Jan 26 11:16:18 2010'
;
_computing_data_collection
;
'Tue Jan 26 11:16:18 2010'
;
_computing_data_reduction
;
'Tue Jan 26 11:16:18 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 0.987
_diffrn_measured_fraction_theta_max 0.833
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3116
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    9.809
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Tue Jan 26 11:16:18 2010'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.4068
_exptl_crystal_size_mid          0.1248
_exptl_crystal_size_min          0.0379
_refine_diff_density_max         1.907
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0543
_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)+(0.0893P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                1469
_reflns_number_total             1892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01167C.TXT
_cod_data_source_block           abpypac
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7014796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.337308(18) 0.5000 0.08494(6) 0.0467(2) Uani 1 2 d S . .
P1 P 0.27168(13) 0.5000 0.2450(4) 0.0420(7) Uani 1 2 d S . .
N1 N 0.3981(4) 0.5000 -0.0688(15) 0.049(3) Uani 1 2 d S . .
C1 C 0.4153(4) 0.3662(17) -0.1280(17) 0.071(3) Uani 1 1 d . . .
H1 H 0.4048 0.2733 -0.0843 0.085 Uiso 1 1 calc R . .
C2 C 0.4486(5) 0.370(2) -0.254(2) 0.091(5) Uani 1 1 d . . .
H2 H 0.4598 0.2774 -0.2965 0.109 Uiso 1 1 calc R . .
C3 C 0.4656(7) 0.5000 -0.317(2) 0.082(6) Uani 1 2 d S . .
N2 N 0.5009(9) 0.445(2) -0.444(2) 0.065(5) Uani 0.50 1 d P . .
C10 C 0.2278(4) 0.3368(13) 0.1975(16) 0.061(3) Uani 1 1 d . . .
H10A H 0.2010 0.3428 0.2726 0.092 Uiso 1 1 calc R . .
H10B H 0.2490 0.2451 0.2296 0.092 Uiso 1 1 calc R . .
H10C H 0.2099 0.3349 0.0648 0.092 Uiso 1 1 calc R . .
C11 C 0.2994(6) 0.5000 0.4980(19) 0.065(4) Uani 1 2 d S . .
H11A H 0.3221 0.5886 0.5327 0.098 Uiso 0.50 1 calc PR . .
H11B H 0.3206 0.4089 0.5335 0.098 Uiso 0.50 1 calc PR . .
H11C H 0.2701 0.5025 0.5629 0.098 Uiso 0.50 1 calc SR . .
S1 S 0.3634(2) 0.0000 0.4091(9) 0.0989(17) Uani 1 2 d S . .
O1 O 0.3940(11) 0.0000 0.600(3) 0.193(12) Uani 1 2 d S . .
O2 O 0.3366(11) 0.124(4) 0.354(4) 0.38(2) Uani 1 1 d . . .
C12 C 0.4121(10) 0.0000 0.282(3) 0.101(7) Uani 1 2 d S . .
F1 F 0.3944(9) 0.0000 0.100(2) 0.174(8) Uani 1 2 d S . .
F2 F 0.4440(7) 0.114(2) 0.320(2) 0.253(11) 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 179.2(3) . . ?
C10 P1 C10 105.7(8) . 6_565 ?
C10 P1 C11 105.8(5) . . ?
C10 P1 C11 105.8(5) 6_565 . ?
C10 P1 Au1 113.7(3) . . ?
C10 P1 Au1 113.7(3) 6_565 . ?
C11 P1 Au1 111.5(5) . . ?
C1 N1 C1 119.9(13) . 6_565 ?
C1 N1 Au1 119.8(7) . . ?
C1 N1 Au1 119.8(7) 6_565 . ?
N1 C1 C2 118.7(14) . . ?
C3 C2 C1 122.7(15) . . ?
C2 C3 C2 117.2(16) 6_565 . ?
C2 C3 N2 102.8(10) 6_565 6_565 ?
C2 C3 N2 140.0(12) . 6_565 ?
C2 C3 N2 140.0(12) 6_565 . ?
C2 C3 N2 102.8(10) . . ?
N2 C3 N2 37.2(15) 6_565 . ?
N2 N2 N2 90.000(9) 2_654 6_565 ?
N2 N2 N2 50.2(16) 2_654 5_664 ?
N2 N2 N2 39.8(16) 6_565 5_664 ?
N2 N2 C3 136(4) 2_654 . ?
N2 N2 C3 71.4(7) 6_565 . ?
N2 N2 C3 102.4(18) 5_664 . ?
O2 S1 O2 114(3) 6 . ?
O2 S1 O1 115.5(16) 6 . ?
O2 S1 O1 115.5(16) . . ?
O2 S1 C12 103.1(13) 6 . ?
O2 S1 C12 103.1(13) . . ?
O1 S1 C12 103.0(13) . . ?
F2 C12 F2 103(3) . 6 ?
F2 C12 F1 105.8(17) . . ?
F2 C12 F1 105.8(17) 6 . ?
F2 C12 S1 112.9(15) . . ?
F2 C12 S1 112.9(15) 6 . ?
F1 C12 S1 115(2) . . ?
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 2.088(10) . ?
Au1 P1 2.225(3) . ?
P1 C10 1.787(10) . ?
P1 C10 1.787(10) 6_565 ?
P1 C11 1.797(13) . ?
N1 C1 1.348(14) . ?
N1 C1 1.348(14) 6_565 ?
C1 C2 1.371(16) . ?
C2 C3 1.331(18) . ?
C3 C2 1.331(18) 6_565 ?
C3 N2 1.50(2) 6_565 ?
C3 N2 1.50(2) . ?
N2 N2 0.79(3) 2_654 ?
N2 N2 0.95(4) 6_565 ?
N2 N2 1.24(3) 5_664 ?
S1 O2 1.28(2) 6 ?
S1 O2 1.28(2) . ?
S1 O1 1.41(2) . ?
S1 C12 1.69(3) . ?
C12 F2 1.267(17) . ?
C12 F2 1.267(17) 6 ?
C12 F1 1.28(2) . ?
