#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:11:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106889.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_7106889
loop_
_publ_author_name
'Semi Han'
'Yu Young Yoon'
'Ok-Sang Jung'
'Young-A Lee'
_publ_section_title
;
 Luminescence on-off switching via reversible interconversion between
 inter- and intramolecular aurophilic interactions
;
_journal_name_full               Chem.Commun.
_journal_page_first              10689
_journal_paper_doi               10.1039/c1cc14351d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C45 H38 Au2 F6 N4 O4 P2 S2'
_chemical_formula_sum            'C45 H38 Au2 F6 N4 O4 P2 S2'
_chemical_formula_weight         1332.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.078(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.081(2)
_cell_length_b                   16.247(2)
_cell_length_c                   18.831(3)
_cell_measurement_reflns_used    5413
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.28
_cell_volume                     4677.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33004
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0428
_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)+(0.0178P)²+4.0228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                8556
_reflns_number_total             11581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14351d.txt
_cod_data_source_block           yyy1m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.218107(15) 0.231512(15) 0.329498(12) 0.02821(7) Uani 1 1 d .
Au2 Au 0.324875(15) 0.387474(15) 0.312756(13) 0.02978(7) Uani 1 1 d .
S1 S 0.15940(10) 0.27172(12) 0.20558(9) 0.0359(4) Uani 1 1 d .
S2 S 0.39682(10) 0.31931(11) 0.23975(9) 0.0359(4) Uani 1 1 d .
P1 P 0.27597(10) 0.18512(10) 0.44894(8) 0.0287(3) Uani 1 1 d .
P2 P 0.26271(10) 0.46019(10) 0.38586(9) 0.0286(3) Uani 1 1 d .
F1 F 0.2003(3) 0.6564(3) 0.1387(3) 0.0668(13) Uani 1 1 d .
F2 F 0.2928(3) 0.6587(4) 0.0809(3) 0.101(2) Uani 1 1 d .
F3 F 0.2761(3) 0.7628(3) 0.1460(3) 0.0882(17) Uani 1 1 d .
F4 F -0.0553(5) 0.1120(4) 0.8622(4) 0.111(2) Uani 1 1 d .
F5 F 0.0081(6) 0.0825(6) 0.9730(5) 0.154(4) Uani 1 1 d .
F6 F -0.1003(4) 0.1580(5) 0.9485(5) 0.151(4) Uani 1 1 d .
O1 O 0.4052(3) 0.6935(3) 0.2503(3) 0.0493(13) Uani 1 1 d .
H1A H 0.4407 0.6678 0.2855 0.074 Uiso 1 1 calc R
O2 O 0.3469(3) 0.5689(3) 0.2163(3) 0.0533(13) Uani 1 1 d .
O3 O 0.0543(3) 0.2335(4) 0.8868(3) 0.0630(17) Uani 1 1 d .
H3A H 0.0859 0.2757 0.8962 0.094 Uiso 1 1 calc R
O4 O 0.0441(5) 0.2533(6) 0.9988(3) 0.123(4) Uani 1 1 d .
N1 N 0.0025(3) 0.2729(3) 0.2361(3) 0.0285(11) Uani 1 1 d .
N2 N -0.0083(3) 0.2618(3) 0.1180(3) 0.0309(12) Uani 1 1 d .
H2A H 0.0064 0.2585 0.0768 0.037 Uiso 1 1 calc R
N3 N 0.5659(3) 0.3605(3) 0.2557(3) 0.0341(12) Uani 1 1 d .
H3B H 0.5818 0.3092 0.2520 0.041 Uiso 1 1 calc R
N4 N 0.4834(3) 0.4670(3) 0.2571(3) 0.0325(12) Uani 1 1 d .
C1 C 0.0479(4) 0.2688(4) 0.1880(3) 0.0273(13) Uani 1 1 d .
C2 C -0.0855(4) 0.2661(4) 0.1975(3) 0.0289(13) Uani 1 1 d .
C3 C -0.1597(4) 0.2645(5) 0.2208(4) 0.0438(18) Uani 1 1 d .
H3 H -0.1557 0.2690 0.2721 0.053 Uiso 1 1 calc R
C4 C -0.2384(4) 0.2561(5) 0.1666(4) 0.0459(18) Uani 1 1 d .
H4 H -0.2899 0.2534 0.1810 0.055 Uiso 1 1 calc R
C5 C -0.2461(4) 0.2514(4) 0.0911(4) 0.0427(17) Uani 1 1 d .
H5 H -0.3025 0.2477 0.0553 0.051 Uiso 1 1 calc R
C6 C -0.1724(4) 0.2521(4) 0.0671(4) 0.0403(16) Uani 1 1 d .
H6 H -0.1766 0.2469 0.0158 0.048 Uiso 1 1 calc R
C7 C -0.0932(4) 0.2607(4) 0.1220(3) 0.0297(13) Uani 1 1 d .
C8 C 0.4840(4) 0.3852(4) 0.2510(3) 0.0293(13) Uani 1 1 d .
C9 C 0.6213(4) 0.4289(4) 0.2672(3) 0.0345(14) Uani 1 1 d .
C10 C 0.7097(4) 0.4377(5) 0.2786(4) 0.0498(19) Uani 1 1 d .
H10 H 0.7455 0.3916 0.2770 0.060 Uiso 1 1 calc R
C11 C 0.7440(5) 0.5155(5) 0.2922(4) 0.055(2) Uani 1 1 d .
H11 H 0.8049 0.5233 0.3006 0.066 Uiso 1 1 calc R
C12 C 0.6917(5) 0.5835(5) 0.2942(4) 0.052(2) Uani 1 1 d .
H12 H 0.7176 0.6366 0.3038 0.062 Uiso 1 1 calc R
C13 C 0.6018(5) 0.5748(4) 0.2822(4) 0.0401(16) Uani 1 1 d .
H13 H 0.5658 0.6208 0.2833 0.048 Uiso 1 1 calc R
C14 C 0.5680(4) 0.4961(4) 0.2686(3) 0.0343(15) Uani 1 1 d .
C15 C 0.2314(4) 0.3949(4) 0.4518(3) 0.0300(13) Uani 1 1 d .
H15A H 0.2067 0.4299 0.4834 0.036 Uiso 1 1 calc R
H15B H 0.1849 0.3567 0.4237 0.036 Uiso 1 1 calc R
C16 C 0.3076(4) 0.3445(4) 0.5027(3) 0.0340(14) Uani 1 1 d .
H16A H 0.3343 0.3748 0.5499 0.041 Uiso 1 1 calc R
H16B H 0.3529 0.3367 0.4778 0.041 Uiso 1 1 calc R
C17 C 0.2752(4) 0.2602(4) 0.5200(3) 0.0336(14) Uani 1 1 d .
H17A H 0.2150 0.2657 0.5229 0.040 Uiso 1 1 calc R
H17B H 0.3132 0.2407 0.5692 0.040 Uiso 1 1 calc R
C18 C 0.3368(4) 0.5370(4) 0.4397(3) 0.0292(13) Uani 1 1 d .
C19 C 0.3400(5) 0.5586(4) 0.5116(4) 0.0457(18) Uani 1 1 d .
H19 H 0.3017 0.5335 0.5347 0.055 Uiso 1 1 calc R
C20 C 0.4004(6) 0.6178(5) 0.5497(4) 0.053(2) Uani 1 1 d .
H20 H 0.4033 0.6323 0.5993 0.064 Uiso 1 1 calc R
C21 C 0.4552(5) 0.6553(5) 0.5171(4) 0.0492(19) Uani 1 1 d .
H21 H 0.4968 0.6944 0.5445 0.059 Uiso 1 1 calc R
C22 C 0.4505(4) 0.6367(5) 0.4450(4) 0.0485(19) Uani 1 1 d .
H22 H 0.4867 0.6645 0.4213 0.058 Uiso 1 1 calc R
C23 C 0.3918(4) 0.5764(4) 0.4065(4) 0.0365(15) Uani 1 1 d .
H23 H 0.3895 0.5621 0.3570 0.044 Uiso 1 1 calc R
C24 C 0.1603(4) 0.5090(4) 0.3329(3) 0.0329(14) Uani 1 1 d .
C25 C 0.1005(4) 0.5361(4) 0.3666(4) 0.0428(17) Uani 1 1 d .
H25 H 0.1145 0.5335 0.4194 0.051 Uiso 1 1 calc R
C26 C 0.0209(5) 0.5668(5) 0.3247(5) 0.055(2) Uani 1 1 d .
H26 H -0.0203 0.5839 0.3486 0.066 Uiso 1 1 calc R
C27 C 0.0006(5) 0.5729(5) 0.2491(5) 0.061(2) Uani 1 1 d .
H27 H -0.0544 0.5948 0.2207 0.073 Uiso 1 1 calc R
C28 C 0.0578(6) 0.5481(7) 0.2141(5) 0.075(3) Uani 1 1 d .
H28 H 0.0429 0.5520 0.1613 0.090 Uiso 1 1 calc R
C29 C 0.1391(5) 0.5168(6) 0.2560(4) 0.060(2) Uani 1 1 d .
H29 H 0.1801 0.5006 0.2316 0.072 Uiso 1 1 calc R
C30 C 0.3886(4) 0.1519(4) 0.4681(3) 0.0292(13) Uani 1 1 d .
C31 C 0.4413(5) 0.1338(5) 0.5407(4) 0.0486(19) Uani 1 1 d .
H31 H 0.4181 0.1401 0.5810 0.058 Uiso 1 1 calc R
C32 C 0.5266(5) 0.1069(5) 0.5550(4) 0.056(2) Uani 1 1 d .
H32 H 0.5611 0.0942 0.6046 0.067 Uiso 1 1 calc R
C33 C 0.5617(5) 0.0985(5) 0.4967(4) 0.0498(19) Uani 1 1 d .
H33 H 0.6203 0.0805 0.5059 0.060 Uiso 1 1 calc R
C34 C 0.5097(5) 0.1169(5) 0.4249(4) 0.053(2) Uani 1 1 d .
H34 H 0.5329 0.1109 0.3846 0.064 Uiso 1 1 calc R
C35 C 0.4240(4) 0.1442(5) 0.4108(4) 0.0398(16) Uani 1 1 d .
H35 H 0.3898 0.1575 0.3612 0.048 Uiso 1 1 calc R
C36 C 0.2160(4) 0.0964(4) 0.4658(4) 0.0354(15) Uani 1 1 d .
C37 C 0.1965(6) 0.0336(5) 0.4131(4) 0.060(2) Uani 1 1 d .
H37 H 0.2167 0.0376 0.3709 0.072 Uiso 1 1 calc R
C38 C 0.1500(7) -0.0324(5) 0.4201(5) 0.077(3) Uani 1 1 d .
H38 H 0.1387 -0.0749 0.3837 0.093 Uiso 1 1 calc R
C39 C 0.1187(6) -0.0390(6) 0.4792(7) 0.082(3) Uani 1 1 d .
H39 H 0.0848 -0.0854 0.4837 0.098 Uiso 1 1 calc R
C40 C 0.1365(8) 0.0220(7) 0.5323(7) 0.093(4) Uani 1 1 d .
H40 H 0.1152 0.0172 0.5738 0.111 Uiso 1 1 calc R
C41 C 0.1852(7) 0.0907(6) 0.5260(6) 0.075(3) Uani 1 1 d .
H41 H 0.1970 0.1329 0.5627 0.090 Uiso 1 1 calc R
C42 C 0.2805(5) 0.6806(5) 0.1435(4) 0.0472(19) Uani 1 1 d .
C43 C 0.3510(4) 0.6446(5) 0.2109(4) 0.0386(16) Uani 1 1 d .
C44 C 0.0278(4) 0.2186(6) 0.9397(4) 0.055(2) Uani 1 1 d .
C45 C -0.0301(6) 0.1441(7) 0.9314(6) 0.071(3) 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_publ_flag
P1 Au1 S1 176.98(6) y
P1 Au1 Au2 107.35(4) y
S1 Au1 Au2 74.69(4) y
P2 Au2 S2 176.00(6) y
P2 Au2 Au1 90.10(4) y
S2 Au2 Au1 93.60(4) y
C1 S1 Au1 105.1(2) y
C8 S2 Au2 99.6(2) y
C17 P1 C30 106.8(3) y
C17 P1 C36 106.2(3) y
C30 P1 C36 106.3(3) y
C17 P1 Au1 114.3(2) y
C30 P1 Au1 111.78(19) y
C36 P1 Au1 111.0(2) y
C18 P2 C15 107.1(3) y
C18 P2 C24 109.5(3) y
C15 P2 C24 103.5(3) y
C18 P2 Au2 111.3(2) y
C15 P2 Au2 112.2(2) y
C24 P2 Au2 112.8(2) y
C1 N1 C2 109.1(5) y
C1 N2 C7 108.6(5) y
C8 N3 C9 109.5(5) y
C8 N4 C14 108.6(5) y
N1 C1 N2 109.0(5) y
N1 C1 S1 128.8(5) y
N2 C1 S1 122.2(4) y
N1 C2 C7 107.1(5) y
N1 C2 C3 132.4(6) y
C7 C2 C3 120.5(6) y
C4 C3 C2 116.9(6) y
C3 C4 C5 122.6(6) y
C4 C5 C6 121.1(6) y
C7 C6 C5 116.0(6) y
C6 C7 C2 122.8(6) y
C6 C7 N2 130.9(6) y
C2 C7 N2 106.2(5) y
N4 C8 N3 108.8(5) y
N4 C8 S2 127.0(5) y
N3 C8 S2 124.2(5) y
C10 C9 C14 121.9(7) y
C10 C9 N3 133.1(7) y
C14 C9 N3 105.0(5) y
C11 C10 C9 117.4(7) y
C10 C11 C12 121.6(7) y
C11 C12 C13 121.1(7) y
C14 C13 C12 116.8(7) y
C13 C14 N4 130.7(6) y
C13 C14 C9 121.3(6) y
N4 C14 C9 108.0(6) y
C16 C15 P2 113.6(4) y
C15 C16 C17 110.5(5) y
C16 C17 P1 111.3(4) y
C19 C18 C23 119.2(6) y
C19 C18 P2 122.9(5) y
C23 C18 P2 117.9(5) y
C18 C19 C20 119.1(7) y
C21 C20 C19 121.3(7) y
C20 C21 C22 120.1(7) y
C21 C22 C23 119.3(7) y
C18 C23 C22 120.8(6) y
C25 C24 C29 118.1(6) y
C25 C24 P2 121.9(5) y
C29 C24 P2 120.0(5) y
C26 C25 C24 120.7(7) y
C27 C26 C25 120.3(7) y
C28 C27 C26 120.8(8) y
C27 C28 C29 119.5(8) y
C24 C29 C28 120.6(7) y
C35 C30 C31 118.4(6) y
C35 C30 P1 120.2(5) y
C31 C30 P1 121.4(5) y
C32 C31 C30 121.3(6) y
C31 C32 C33 119.9(7) y
C34 C33 C32 118.8(7) y
C33 C34 C35 121.1(6) y
C30 C35 C34 120.4(6) y
C41 C36 C37 118.6(7) y
C41 C36 P1 123.1(6) y
C37 C36 P1 118.2(5) y
C38 C37 C36 121.8(8) y
C37 C38 C39 120.3(9) y
C38 C39 C40 119.5(8) y
C39 C40 C41 120.9(9) y
C36 C41 C40 118.9(9) y
F2 C42 F1 106.0(7) y
F2 C42 F3 109.1(6) y
F1 C42 F3 103.7(6) y
F2 C42 C43 111.4(6) y
F1 C42 C43 113.5(6) y
F3 C42 C43 112.6(7) y
O2 C43 O1 129.2(7) y
O2 C43 C42 113.7(7) y
O1 C43 C42 117.0(7) y
O4 C44 O3 129.1(9) y
O4 C44 C45 115.0(7) y
O3 C44 C45 115.8(8) y
F6 C45 F5 105.7(9) y
F6 C45 F4 106.7(9) y
F5 C45 F4 103.2(10) y
F6 C45 C44 113.3(9) y
F5 C45 C44 113.2(9) y
F4 C45 C44 113.8(8) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 2.2790(16) y
Au1 S1 2.3228(16) y
Au1 Au2 3.1312(5) y
Au2 P2 2.2681(15) y
Au2 S2 2.3329(15) y
S1 C1 1.719(6) y
S2 C8 1.723(6) y
P1 C17 1.813(6) y
P1 C30 1.816(6) y
P1 C36 1.816(6) y
P2 C18 1.804(6) y
P2 C15 1.819(6) y
P2 C24 1.821(6) y
F1 C42 1.324(8) y
F2 C42 1.304(8) y
F3 C42 1.339(9) y
F4 C45 1.343(11) y
F5 C45 1.303(11) y
F6 C45 1.287(9) y
O1 C43 1.240(8) y
O2 C43 1.239(9) y
O3 C44 1.222(8) y
O4 C44 1.203(9) y
N1 C1 1.331(7) y
N1 C2 1.381(7) y
N2 C1 1.352(7) y
N2 C7 1.391(7) y
N3 C8 1.353(7) y
N3 C9 1.400(8) y
N4 C8 1.335(8) y
N4 C14 1.392(8) y
C2 C7 1.390(8) y
C2 C3 1.394(8) y
C3 C4 1.362(10) y
C4 C5 1.392(10) y
C5 C6 1.393(9) y
C6 C7 1.377(9) y
C9 C10 1.378(9) y
C9 C14 1.393(9) y
C10 C11 1.371(11) y
C11 C12 1.396(11) y
C12 C13 1.399(9) y
C13 C14 1.383(9) y
C15 C16 1.536(9) y
C16 C17 1.537(9) y
C18 C19 1.383(8) y
C18 C23 1.387(8) y
C19 C20 1.397(10) y
C20 C21 1.364(10) y
C21 C22 1.371(10) y
C22 C23 1.397(9) y
C24 C25 1.379(9) y
C24 C29 1.386(10) y
C25 C26 1.372(10) y
C26 C27 1.362(11) y
C27 C28 1.349(12) y
C28 C29 1.396(11) y
C30 C35 1.373(8) y
C30 C31 1.398(9) y
C31 C32 1.384(10) y
C32 C33 1.387(10) y
C33 C34 1.383(10) y
C34 C35 1.392(9) y
C36 C41 1.373(10) y
C36 C37 1.391(10) y
C37 C38 1.337(11) y
C38 C39 1.360(13) y
C39 C40 1.372(14) y
C40 C41 1.389(12) y
C42 C43 1.531(10) y
C44 C45 1.505(13) y
