#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:01:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001529.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_7001529
loop_
_publ_author_name
'Teo, Peili'
'Wang, Jing'
'Koh, L. L.'
'Hor, T. S. Andy'
_publ_section_title
;
 Isolation of cationic digold-frame with free carboxylic acid pendants
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              5009
_journal_page_last               5014
_journal_paper_doi               10.1039/b823028e
_journal_year                    2009
_chemical_formula_sum            'C40 H38 Au2 F6 N2 O13 P2 S2'
_chemical_formula_weight         1388.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.5220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6240(5)
_cell_length_b                   20.5776(11)
_cell_length_c                   20.8821(11)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.21
_cell_volume                     4556.5(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16020
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_T_max  0.5546
_exptl_absorpt_correction_T_min  0.1752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.049
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+12.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                4770
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823028e.txt
_cod_data_source_block           8523
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.968749(11) 0.325366(6) 0.822464(6) 0.01549(5) Uani 1 1 d . . .
P1 P 0.84831(8) 0.40702(4) 0.78353(4) 0.01541(16) Uani 1 1 d . . .
N1 N 1.0843(3) 0.25079(14) 0.85765(13) 0.0184(6) Uani 1 1 d . . .
O1 O 1.3676(2) 0.10527(12) 0.99102(12) 0.0248(5) Uani 1 1 d . . .
O2 O 1.3923(2) 0.07198(12) 0.88988(12) 0.0225(5) Uani 1 1 d . . .
H2 H 1.4475 0.0489 0.9070 0.034 Uiso 1 1 calc R . .
C1 C 1.1046(3) 0.24295(17) 0.92105(17) 0.0204(7) Uani 1 1 d . . .
H1 H 1.0633 0.2699 0.9487 0.024 Uiso 1 1 calc R . .
C2 C 1.1857(3) 0.19552(18) 0.94636(17) 0.0202(7) Uani 1 1 d . . .
H2A H 1.1965 0.1897 0.9905 0.024 Uiso 1 1 calc R . .
C3 C 1.2504(3) 0.15688(16) 0.90512(17) 0.0184(7) Uani 1 1 d . . .
C4 C 1.2275(3) 0.16469(17) 0.83935(17) 0.0206(7) Uani 1 1 d . . .
H4 H 1.2680 0.1386 0.8106 0.025 Uiso 1 1 calc R . .
C5 C 1.1432(3) 0.21197(17) 0.81766(17) 0.0226(7) Uani 1 1 d . . .
H5 H 1.1267 0.2171 0.7737 0.027 Uiso 1 1 calc R . .
C6 C 1.3431(3) 0.10813(16) 0.93320(17) 0.0195(7) Uani 1 1 d . . .
C7 C 0.9424(3) 0.47601(17) 0.76068(16) 0.0194(6) Uani 1 1 d . . .
H7 H 0.9050 0.5166 0.7644 0.023 Uiso 1 1 calc R . .
C1A C 0.7472(3) 0.38267(18) 0.71488(16) 0.0202(7) Uani 1 1 d . . .
C2A C 0.7435(4) 0.4159(2) 0.65724(18) 0.0289(8) Uani 1 1 d . . .
H2A1 H 0.7960 0.4515 0.6521 0.035 Uiso 1 1 calc R . .
C3A C 0.6605(4) 0.3956(2) 0.60704(19) 0.0382(10) Uani 1 1 d . . .
H3A H 0.6576 0.4177 0.5682 0.046 Uiso 1 1 calc R . .
C4A C 0.5830(4) 0.3432(3) 0.6144(2) 0.0415(11) Uani 1 1 d . . .
H4A H 0.5276 0.3302 0.5806 0.050 Uiso 1 1 calc R . .
C5A C 0.5869(4) 0.3096(2) 0.6718(2) 0.0394(11) Uani 1 1 d . . .
H5A H 0.5345 0.2740 0.6766 0.047 Uiso 1 1 calc R . .
C6A C 0.6687(4) 0.3292(2) 0.7220(2) 0.0305(9) Uani 1 1 d . . .
H6A H 0.6716 0.3066 0.7606 0.037 Uiso 1 1 calc R . .
C1B C 0.7425(3) 0.44270(17) 0.83801(17) 0.0190(7) Uani 1 1 d . . .
C2B C 0.6532(3) 0.48789(18) 0.81351(18) 0.0233(7) Uani 1 1 d . . .
H2B H 0.6468 0.4972 0.7699 0.028 Uiso 1 1 calc R . .
C3B C 0.5747(3) 0.51854(19) 0.85445(19) 0.0274(8) Uani 1 1 d . . .
H3B H 0.5157 0.5488 0.8385 0.033 Uiso 1 1 calc R . .
C4B C 0.5843(4) 0.5039(2) 0.9193(2) 0.0325(9) Uani 1 1 d . . .
H4B H 0.5317 0.5248 0.9468 0.039 Uiso 1 1 calc R . .
C5B C 0.6702(4) 0.4590(2) 0.94364(19) 0.0307(9) Uani 1 1 d . . .
H5B H 0.6746 0.4492 0.9872 0.037 Uiso 1 1 calc R . .
C6B C 0.7507(3) 0.42800(19) 0.90310(17) 0.0232(7) Uani 1 1 d . . .
H6B H 0.8093 0.3978 0.9195 0.028 Uiso 1 1 calc R . .
S1 S 0.76164(9) 0.12772(5) 0.85676(5) 0.0305(2) Uani 1 1 d . . .
O3 O 0.8728(3) 0.15190(16) 0.82886(14) 0.0345(6) Uani 1 1 d . . .
O4 O 0.7818(3) 0.07147(15) 0.89718(16) 0.0439(8) Uani 1 1 d . . .
O5 O 0.6515(3) 0.1233(2) 0.81402(17) 0.0661(12) Uani 1 1 d . . .
C8 C 0.7244(4) 0.1904(2) 0.9138(2) 0.0296(8) Uani 1 1 d . . .
F1 F 0.8193(2) 0.19895(15) 0.95791(13) 0.0468(7) Uani 1 1 d . . .
F2 F 0.6229(3) 0.17561(13) 0.94486(15) 0.0468(7) Uani 1 1 d . . .
F3 F 0.7030(3) 0.24727(14) 0.88529(16) 0.0563(8) Uani 1 1 d . . .
O1W O 0.5721(3) 0.00220(16) 0.93266(16) 0.0364(7) Uani 1 1 d . . .
H1W H 0.636(5) 0.025(3) 0.929(3) 0.055 Uiso 1 1 d . . .
H2W H 0.580(6) -0.022(3) 0.955(3) 0.055 Uiso 1 1 d . . .
O2W O 0.5000 0.1959(11) 0.7500 0.212(7) Uani 1 2 d SD . .
H3W H 0.542(15) 0.169(6) 0.774(7) 0.200 Uiso 1 1 d 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 178.57(8) . . ?
N1 Au1 Au1 100.74(8) . 2_756 ?
P1 Au1 Au1 78.44(2) . 2_756 ?
C1B P1 C1A 104.47(16) . . ?
C1B P1 C7 102.82(16) . . ?
C1A P1 C7 108.54(16) . . ?
C1B P1 Au1 116.21(12) . . ?
C1A P1 Au1 112.27(12) . . ?
C7 P1 Au1 111.79(11) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Au1 119.8(2) . . ?
C5 N1 Au1 120.7(2) . . ?
N1 C1 C2 121.4(3) . . ?
C1 C2 C3 119.2(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 C6 118.7(3) . . ?
C4 C3 C6 122.3(3) . . ?
C5 C4 C3 118.5(3) . . ?
N1 C5 C4 122.3(3) . . ?
O1 C6 O2 126.0(3) . . ?
O1 C6 C3 120.9(3) . . ?
O2 C6 C3 113.1(3) . . ?
C7 C7 P1 128.42(11) 2_756 . ?
C2A C1A C6A 119.9(4) . . ?
C2A C1A P1 122.4(3) . . ?
C6A C1A P1 117.7(3) . . ?
C1A C2A C3A 119.3(4) . . ?
C4A C3A C2A 120.6(4) . . ?
C3A C4A C5A 120.3(4) . . ?
C6A C5A C4A 119.8(4) . . ?
C5A C6A C1A 120.2(4) . . ?
C6B C1B C2B 120.1(3) . . ?
C6B C1B P1 121.6(3) . . ?
C2B C1B P1 118.3(3) . . ?
C3B C2B C1B 119.8(3) . . ?
C2B C3B C4B 119.6(4) . . ?
C5B C4B C3B 121.0(4) . . ?
C4B C5B C6B 120.1(4) . . ?
C1B C6B C5B 119.4(4) . . ?
O5 S1 O3 115.5(2) . . ?
O5 S1 O4 113.6(2) . . ?
O3 S1 O4 114.78(19) . . ?
O5 S1 C8 104.6(2) . . ?
O3 S1 C8 103.75(19) . . ?
O4 S1 C8 102.53(19) . . ?
F3 C8 F2 107.4(3) . . ?
F3 C8 F1 107.1(4) . . ?
F2 C8 F1 107.1(4) . . ?
F3 C8 S1 111.8(3) . . ?
F2 C8 S1 112.0(3) . . ?
F1 C8 S1 111.1(3) . . ?
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 2.071(3) . ?
Au1 P1 2.2347(8) . ?
Au1 Au1 3.1380(3) 2_756 ?
P1 C1B 1.804(3) . ?
P1 C1A 1.809(3) . ?
P1 C7 1.817(3) . ?
N1 C1 1.338(4) . ?
N1 C5 1.338(4) . ?
O1 C6 1.221(4) . ?
O2 C6 1.305(4) . ?
C1 C2 1.385(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.389(5) . ?
C3 C6 1.500(4) . ?
C4 C5 1.380(5) . ?
C7 C7 1.329(7) 2_756 ?
C1A C2A 1.383(5) . ?
C1A C6A 1.394(5) . ?
C2A C3A 1.392(6) . ?
C3A C4A 1.370(7) . ?
C4A C5A 1.382(7) . ?
C5A C6A 1.380(6) . ?
C1B C6B 1.390(5) . ?
C1B C2B 1.403(5) . ?
C2B C3B 1.383(5) . ?
C3B C4B 1.385(6) . ?
C4B C5B 1.375(6) . ?
C5B C6B 1.394(5) . ?
S1 O5 1.430(4) . ?
S1 O3 1.438(3) . ?
S1 O4 1.441(3) . ?
S1 C8 1.815(4) . ?
C8 F3 1.326(5) . ?
C8 F2 1.328(5) . ?
C8 F1 1.336(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1W 0.82 1.70 2.510(4) 171.9 1_655
O1W H1W O4 0.83(6) 1.97(6) 2.783(4) 165(5) .
O1W H2W O1 0.69(6) 2.11(6) 2.778(4) 166(7) 5_757
O2W H3W O5 0.854(5) 1.68(5) 2.518(14) 167(18) .
