#------------------------------------------------------------------------------
#$Date: 2017-12-20 19:38:05 +0200 (Wed, 20 Dec 2017) $
#$Revision: 204404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548502.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_1548502
loop_
_publ_author_name
'Lin Rong Er'
_publ_section_title
;
 Gold rectangle, silver rings and helices - A study of self-assembly and
 molecular recognition of metallo-supramolecules
;
_journal_name_full
'Ph.D Thesis - NATIONAL UNIVERSITY OF SINGAPORE'
_journal_page_first              1
_journal_year                    2005
_chemical_formula_sum            'C40 H33 Au2 N2 O6.5 P2'
_chemical_formula_weight         1101.56
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.247(3)
_cell_length_b                   18.090(2)
_cell_length_c                   20.065(2)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.51
_cell_volume                     7712.1(16)
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97103
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    7.733
_exptl_absorpt_correction_T_max  0.2384
_exptl_absorpt_correction_T_min  0.1673
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         5.998
_refine_diff_density_min         -4.467
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0530
_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)+(0.0479P)²+73.3805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                6643
_reflns_number_total             8863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Au2PAnPNO32.CIF.cif
_cod_data_source_block           4032a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        7712.4(16)
_cod_original_sg_symbol_H-M      Pccn
_cod_original_formula_sum        'C40 H33 Au2 N2 O6.50 P2'
_cod_database_code               1548502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.078559(17) 0.894379(18) 0.12489(2) 0.05651(13) Uani 1 1 d . . .
Au2 Au 0.353316(15) 0.532009(19) 0.261614(19) 0.04810(11) Uani 1 1 d . . .
P1 P 0.06579(9) 0.77384(11) 0.13565(11) 0.0379(4) Uani 1 1 d . . .
P2 P 0.25186(9) 0.52521(11) 0.23742(11) 0.0375(4) Uani 1 1 d . . .
N2 N 0.4694(4) 0.5125(5) 0.3319(5) 0.066(2) Uani 1 1 d . . .
N1B N 0.0604(13) 1.0398(7) 0.0698(13) 0.073(11) Uani 0.50 1 d PD A 1
N1A N 0.0839(17) 1.0396(8) 0.0784(16) 0.080(10) Uani 0.50 1 d PD A 2
O4 O 0.4502(4) 0.5383(5) 0.2791(5) 0.089(3) Uani 1 1 d . . .
O5 O 0.5250(3) 0.5085(5) 0.3435(5) 0.092(3) Uani 1 1 d . . .
O6 O 0.4297(5) 0.4919(10) 0.3714(6) 0.157(6) Uani 1 1 d . . .
O1B O 0.0887(13) 1.0099(13) 0.1150(16) 0.077(9) Uani 0.50 1 d PD A 1
O2B O 0.0347(12) 0.9980(11) 0.0309(10) 0.122(8) Uani 0.50 1 d PD A 1
O1A O 0.064(2) 1.014(2) 0.1299(15) 0.15(2) Uani 0.50 1 d PD A 2
O2A O 0.1151(13) 0.9924(12) 0.052(2) 0.184(16) Uani 0.50 1 d PD A 2
O3 O 0.0766(5) 1.1041(4) 0.0640(5) 0.107(3) Uani 1 1 d D . .
C1 C 0.2132(5) 0.6614(7) 0.0039(6) 0.073(3) Uani 1 1 d . . .
H1 H 0.2108 0.6706 -0.0422 0.087 Uiso 1 1 calc R . .
C2 C 0.1753(4) 0.6988(6) 0.0461(5) 0.060(3) Uani 1 1 d . . .
H2 H 0.1480 0.7349 0.0287 0.072 Uiso 1 1 calc R . .
C3 C 0.1753(3) 0.6856(4) 0.1158(4) 0.0428(19) Uani 1 1 d . A .
C4 C 0.1368(3) 0.7231(4) 0.1618(4) 0.0392(17) Uani 1 1 d . . .
C5 C 0.1509(3) 0.7206(4) 0.2299(4) 0.0395(18) Uani 1 1 d . A .
C6 C 0.1247(4) 0.7713(5) 0.2770(5) 0.051(2) Uani 1 1 d . . .
H6 H 0.0987 0.8097 0.2615 0.061 Uiso 1 1 calc R A .
C7 C 0.1362(5) 0.7658(5) 0.3428(6) 0.064(3) Uani 1 1 d . A .
H7 H 0.1187 0.8002 0.3726 0.077 Uiso 1 1 calc R . .
C8 C 0.2564(5) 0.6084(6) 0.0282(5) 0.063(3) Uani 1 1 d . . .
H8 H 0.2833 0.5831 -0.0013 0.076 Uiso 1 1 calc R . .
C9 C 0.2587(4) 0.5944(4) 0.0939(5) 0.049(2) Uani 1 1 d . A .
H9 H 0.2881 0.5597 0.1096 0.059 Uiso 1 1 calc R . .
C10 C 0.2187(3) 0.6301(4) 0.1405(4) 0.0391(18) Uani 1 1 d . . .
C11 C 0.2190(3) 0.6136(4) 0.2087(4) 0.0402(18) Uani 1 1 d . A .
C12 C 0.1915(4) 0.6633(4) 0.2547(4) 0.0419(19) Uani 1 1 d . . .
C13 C 0.2025(4) 0.6600(5) 0.3249(5) 0.059(3) Uani 1 1 d . A .
H13 H 0.2296 0.6237 0.3422 0.070 Uiso 1 1 calc R . .
C14 C 0.1745(5) 0.7083(6) 0.3668(6) 0.072(3) Uani 1 1 d . . .
H14 H 0.1808 0.7033 0.4130 0.086 Uiso 1 1 calc R A .
C1A C 0.0363(4) 0.7313(5) 0.0599(4) 0.0446(19) Uani 1 1 d . . .
C2A C 0.0293(5) 0.6554(5) 0.0548(5) 0.056(2) Uani 1 1 d . A .
H2A H 0.0390 0.6244 0.0910 0.068 Uiso 1 1 calc R . .
C3A C 0.0074(5) 0.6256(6) -0.0054(6) 0.072(3) Uani 1 1 d . . .
H3A H 0.0028 0.5742 -0.0097 0.087 Uiso 1 1 calc R A .
C4A C -0.0072(5) 0.6702(8) -0.0575(6) 0.077(3) Uani 1 1 d . A .
H4A H -0.0210 0.6494 -0.0978 0.092 Uiso 1 1 calc R . .
C5A C -0.0019(5) 0.7449(8) -0.0517(6) 0.076(3) Uani 1 1 d . . .
H5A H -0.0131 0.7755 -0.0876 0.091 Uiso 1 1 calc R A .
C6A C 0.0199(4) 0.7758(6) 0.0068(5) 0.057(2) Uani 1 1 d . A .
H6A H 0.0235 0.8275 0.0106 0.069 Uiso 1 1 calc R . .
C1B C 0.0064(3) 0.7517(5) 0.1974(4) 0.0401(17) Uani 1 1 d . . .
C2B C -0.0011(4) 0.6812(6) 0.2229(5) 0.054(2) Uani 1 1 d . A .
H2B H 0.0260 0.6431 0.2088 0.065 Uiso 1 1 calc R . .
C3B C -0.0476(6) 0.6659(7) 0.2688(5) 0.074(3) Uani 1 1 d . . .
H3B H -0.0523 0.6178 0.2858 0.089 Uiso 1 1 calc R A .
C4B C -0.0873(6) 0.7221(9) 0.2895(6) 0.083(4) Uani 1 1 d . A .
H4B H -0.1190 0.7122 0.3210 0.100 Uiso 1 1 calc R . .
C5B C -0.0808(5) 0.7911(8) 0.2646(6) 0.072(3) Uani 1 1 d . . .
H5B H -0.1086 0.8285 0.2784 0.087 Uiso 1 1 calc R A .
C6B C -0.0338(4) 0.8075(6) 0.2192(5) 0.054(2) Uani 1 1 d . A .
H6B H -0.0290 0.8560 0.2032 0.065 Uiso 1 1 calc R . .
C1C C 0.2348(4) 0.4576(4) 0.1734(4) 0.0419(18) Uani 1 1 d . . .
C2C C 0.2797(6) 0.4056(5) 0.1571(6) 0.072(3) Uani 1 1 d . . .
H2C H 0.3188 0.4061 0.1791 0.086 Uiso 1 1 calc R . .
C3C C 0.2682(8) 0.3538(7) 0.1097(8) 0.114(6) Uani 1 1 d . . .
H3C H 0.2991 0.3181 0.1005 0.137 Uiso 1 1 calc R . .
C4C C 0.2136(7) 0.3521(6) 0.0755(6) 0.083(4) Uani 1 1 d . . .
H4C H 0.2070 0.3171 0.0416 0.100 Uiso 1 1 calc R . .
C5C C 0.1677(5) 0.4028(7) 0.0914(6) 0.073(3) Uani 1 1 d . . .
H5C H 0.1291 0.4015 0.0687 0.088 Uiso 1 1 calc R . .
C6C C 0.1774(4) 0.4553(5) 0.1399(5) 0.054(2) Uani 1 1 d . . .
H6C H 0.1454 0.4893 0.1503 0.065 Uiso 1 1 calc R . .
C1D C 0.2028(5) 0.4945(5) 0.3055(5) 0.058(2) Uani 1 1 d . . .
C2D C 0.1374(6) 0.5006(6) 0.3022(7) 0.077(3) Uani 1 1 d . . .
H2D H 0.1181 0.5219 0.2647 0.093 Uiso 1 1 calc R . .
C3D C 0.1014(9) 0.4748(10) 0.3550(10) 0.122(7) Uani 1 1 d . . .
H3D H 0.0575 0.4808 0.3543 0.146 Uiso 1 1 calc R . .
C4D C 0.1299(14) 0.4402(12) 0.4084(12) 0.156(12) Uani 1 1 d . . .
H4D H 0.1051 0.4195 0.4425 0.187 Uiso 1 1 calc R . .
C5D C 0.1903(13) 0.4363(11) 0.4116(9) 0.143(9) Uani 1 1 d . . .
H5D H 0.2086 0.4150 0.4496 0.171 Uiso 1 1 calc R . .
C6D C 0.2307(8) 0.4625(7) 0.3604(6) 0.094(4) Uani 1 1 d . . .
H6D H 0.2747 0.4582 0.3638 0.112 Uiso 1 1 calc R . .
O1S O 0.2500 0.2500 -0.0948(6) 0.091(4) Uani 1 2 d S . .
C1S C 0.1440(6) 0.2888(12) -0.0917(9) 0.139(8) Uani 1 1 d . . .
H1SA H 0.1345 0.2497 -0.0602 0.209 Uiso 1 1 calc R . .
H1SB H 0.1073 0.2985 -0.1191 0.209 Uiso 1 1 calc R . .
H1SC H 0.1554 0.3334 -0.0677 0.209 Uiso 1 1 calc R . .
C2S C 0.1970(6) 0.2658(10) -0.1346(7) 0.104(5) Uani 1 1 d . . .
H2SA H 0.1851 0.2218 -0.1602 0.125 Uiso 1 1 calc R . .
H2SB H 0.2072 0.3054 -0.1662 0.125 Uiso 1 1 calc R . .
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'
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'
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
O1B Au1 O1A 16.3(12) . .
O1B Au1 P1 178.8(8) . .
O1A Au1 P1 162.5(10) . .
O1B Au1 O2A 35.7(12) . .
O1A Au1 O2A 49.6(6) . .
P1 Au1 O2A 145.0(8) . .
O1B Au1 Au2 69.0(8) . 2_565
O1A Au1 Au2 68.6(10) . 2_565
P1 Au1 Au2 111.28(6) . 2_565
O2A Au1 Au2 93.8(10) . 2_565
O4 Au2 P2 177.0(3) . .
O4 Au2 Au1 72.1(2) . 2_565
P2 Au2 Au1 105.15(6) . 2_565
C1B P1 C1A 103.8(4) . .
C1B P1 C4 105.4(4) . .
C1A P1 C4 108.0(4) . .
C1B P1 Au1 111.7(3) . .
C1A P1 Au1 112.3(3) . .
C4 P1 Au1 114.8(2) . .
C1D P2 C1C 102.4(4) . .
C1D P2 C11 106.6(4) . .
C1C P2 C11 106.8(4) . .
C1D P2 Au2 114.4(4) . .
C1C P2 Au2 112.8(3) . .
C11 P2 Au2 113.0(2) . .
O5 N2 O6 122.4(11) . .
O5 N2 O4 121.1(11) . .
O6 N2 O4 116.6(9) . .
O1B N1B O2B 115(2) . .
O1B N1B O3 111(2) . .
O2B N1B O3 131(2) . .
O2A N1A O1A 108(3) . .
O2A N1A O3 130(2) . .
O1A N1A O3 122(3) . .
N2 O4 Au2 116.9(7) . .
N1B O1B Au1 117.3(17) . .
N1A O1A Au1 107(2) . .
N1A O2A Au1 94.2(17) . .
N1A O3 N1B 25(2) . .
C2 C1 C8 120.7(9) . .
C1 C2 C3 122.3(8) . .
C4 C3 C2 124.4(7) . .
C4 C3 C10 118.6(7) . .
C2 C3 C10 116.9(8) . .
C5 C4 C3 120.0(7) . .
C5 C4 P1 118.0(6) . .
C3 C4 P1 121.9(6) . .
C4 C5 C6 122.8(7) . .
C4 C5 C12 119.4(7) . .
C6 C5 C12 117.8(8) . .
C7 C6 C5 122.0(8) . .
C6 C7 C14 119.7(9) . .
C9 C8 C1 119.3(9) . .
C8 C9 C10 122.7(8) . .
C11 C10 C9 123.1(7) . .
C11 C10 C3 118.9(7) . .
C9 C10 C3 118.0(8) . .
C10 C11 C12 120.1(7) . .
C10 C11 P2 119.6(6) . .
C12 C11 P2 120.3(6) . .
C11 C12 C13 123.4(7) . .
C11 C12 C5 118.6(7) . .
C13 C12 C5 118.0(8) . .
C14 C13 C12 121.1(9) . .
C13 C14 C7 121.3(10) . .
C6A C1A C2A 119.6(9) . .
C6A C1A P1 119.1(7) . .
C2A C1A P1 121.3(7) . .
C1A C2A C3A 118.7(10) . .
C4A C3A C2A 120.8(11) . .
C3A C4A C5A 120.4(11) . .
C4A C5A C6A 120.1(11) . .
C5A C6A C1A 120.3(10) . .
C2B C1B C6B 118.7(8) . .
C2B C1B P1 122.4(7) . .
C6B C1B P1 118.8(7) . .
C3B C2B C1B 121.0(10) . .
C2B C3B C4B 119.3(11) . .
C5B C4B C3B 120.3(10) . .
C4B C5B C6B 121.0(11) . .
C5B C6B C1B 119.6(10) . .
C2C C1C C6C 118.0(8) . .
C2C C1C P2 119.4(6) . .
C6C C1C P2 122.6(7) . .
C3C C2C C1C 120.9(10) . .
C4C C3C C2C 121.9(12) . .
C3C C4C C5C 118.4(10) . .
C4C C5C C6C 121.3(10) . .
C5C C6C C1C 119.6(10) . .
C6D C1D C2D 120.0(11) . .
C6D C1D P2 119.1(10) . .
C2D C1D P2 120.9(9) . .
C3D C2D C1D 119.0(15) . .
C4D C3D C2D 120.3(19) . .
C5D C4D C3D 119.9(18) . .
C4D C5D C6D 123(2) . .
C1D C6D C5D 117.3(17) . .
C2S O1S C2S 110.9(14) . 2
O1S C2S C1S 109.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 O1B 2.11(2) .
Au1 O1A 2.19(4) .
Au1 P1 2.208(2) .
Au1 O2A 2.43(3) .
Au1 Au2 3.3756(6) 2_565
Au2 O4 2.092(7) .
Au2 P2 2.213(2) .
Au2 Au1 3.3756(6) 2_565
P1 C1B 1.812(8) .
P1 C1A 1.815(9) .
P1 C4 1.842(7) .
P2 C1D 1.806(10) .
P2 C1C 1.810(8) .
P2 C11 1.837(7) .
N2 O5 1.204(10) .
N2 O6 1.218(13) .
N2 O4 1.228(11) .
N1B O1B 1.215(10) .
N1B O2B 1.216(10) .
N1B O3 1.220(10) .
N1A O2A 1.205(10) .
N1A O1A 1.210(10) .
N1A O3 1.212(10) .
C1 C2 1.352(14) .
C1 C8 1.415(13) .
C2 C3 1.419(13) .
C3 C4 1.408(12) .
C3 C10 1.452(10) .
C4 C5 1.398(12) .
C5 C6 1.430(12) .
C5 C12 1.438(10) .
C6 C7 1.347(14) .
C7 C14 1.406(14) .
C8 C9 1.343(14) .
C9 C10 1.419(12) .
C10 C11 1.399(12) .
C11 C12 1.416(12) .
C12 C13 1.429(13) .
C13 C14 1.349(14) .
C1A C6A 1.381(12) .
C1A C2A 1.385(12) .
C2A C3A 1.402(15) .
C3A C4A 1.355(16) .
C4A C5A 1.361(17) .
C5A C6A 1.380(15) .
C1B C2B 1.385(12) .
C1B C6B 1.393(12) .
C2B C3B 1.378(14) .
C3B C4B 1.386(18) .
C4B C5B 1.351(18) .
C5B C6B 1.385(14) .
C1C C2C 1.378(13) .
C1C C6C 1.395(11) .
C2C C3C 1.357(15) .
C3C C4C 1.349(17) .
C4C C5C 1.374(17) .
C5C C6C 1.375(15) .
C1D C6D 1.378(16) .
C1D C2D 1.395(15) .
C2D C3D 1.388(19) .
C3D C4D 1.38(3) .
C4D C5D 1.29(3) .
C5D C6D 1.42(2) .
O1S C2S 1.411(14) .
O1S C2S 1.411(14) 2
C1S C2S 1.477(19) .
