#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:44:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178627 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/38/4073899.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_4073899
loop_
_publ_author_name
'Heng, Wendy Yuqing'
'Hu, Jian'
'Yip, John H. K.'
_publ_section_title
;
 Attaching Gold and Platinum to the Rim of Pyrene: A Synthetic and
 Spectroscopic Study
;
_journal_issue                   27
_journal_name_full               Organometallics
_journal_page_first              6760
_journal_paper_doi               10.1021/om700716p
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C53 H40 Au2 Cl2 P2'
_chemical_formula_weight         1203.62
_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                92.6170(10)
_cell_angle_beta                 103.0250(10)
_cell_angle_gamma                111.3390(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7417(6)
_cell_length_b                   14.4354(7)
_cell_length_c                   15.7306(8)
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.65
_cell_volume                     2191.5(2)
_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 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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28853
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    6.919
_exptl_absorpt_correction_T_max  0.5446
_exptl_absorpt_correction_T_min  0.2307
_exptl_absorpt_correction_type   'Sadabs,(Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.8350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                8784
_reflns_number_total             10044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700716p-file003.cif
_cod_data_source_block           6295
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073899
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
Au1 Au 0.633415(14) 0.219400(10) 0.075996(9) 0.03022(5) Uani 1 1 d .
Au2 Au 0.491157(13) 0.177662(10) 0.495046(9) 0.02900(5) Uani 1 1 d .
P1 P 0.42537(10) 0.13280(7) 0.10387(6) 0.02681(19) Uani 1 1 d .
P2 P 0.70440(9) 0.30237(7) 0.50747(6) 0.02652(19) Uani 1 1 d .
C1 C 0.8181(4) 0.2975(3) 0.0494(2) 0.0290(8) Uani 1 1 d .
C2 C 0.9204(4) 0.2576(3) 0.0586(3) 0.0348(8) Uani 1 1 d .
H2 H 0.9011 0.1926 0.0742 0.042 Uiso 1 1 calc R
C3 C 1.0485(4) 0.3105(3) 0.0455(3) 0.0352(8) Uani 1 1 d .
H3 H 1.1136 0.2802 0.0513 0.042 Uiso 1 1 calc R
C7 C 1.0843(4) 0.4076(3) 0.0238(2) 0.0280(7) Uani 1 1 d .
C8 C 0.9838(4) 0.4506(2) 0.0118(2) 0.0246(7) Uani 1 1 d .
C6 C 0.8504(3) 0.3952(3) 0.0245(2) 0.0261(7) Uani 1 1 d .
C4 C 1.2185(4) 0.4660(3) 0.0129(2) 0.0343(8) Uani 1 1 d .
H7 H 1.2872 0.4390 0.0223 0.041 Uiso 1 1 calc R
C9 C 0.2950(4) 0.0693(3) 0.4677(2) 0.0283(7) Uani 1 1 d .
C10 C 0.2533(4) -0.0045(3) 0.3945(3) 0.0347(8) Uani 1 1 d .
H10 H 0.3200 -0.0080 0.3662 0.042 Uiso 1 1 calc R
C11 C 0.1177(4) -0.0723(3) 0.3625(2) 0.0320(8) Uani 1 1 d .
H11 H 0.0949 -0.1198 0.3127 0.038 Uiso 1 1 calc R
C15 C 0.0143(4) -0.0718(3) 0.4024(2) 0.0271(7) Uani 1 1 d .
C16 C 0.0520(3) -0.0008(2) 0.4783(2) 0.0236(7) Uani 1 1 d .
C14 C 0.1916(3) 0.0684(3) 0.5111(2) 0.0255(7) Uani 1 1 d .
C1Z C 0.4209(4) 0.0275(3) 0.1634(2) 0.0258(7) Uani 1 1 d .
C2Z C 0.5193(4) 0.0481(3) 0.2444(2) 0.0338(8) Uani 1 1 d .
H2Z H 0.5848 0.1138 0.2652 0.041 Uiso 1 1 calc R
C3Z C 0.5198(4) -0.0286(3) 0.2936(3) 0.0389(9) Uani 1 1 d .
H3Z H 0.5856 -0.0149 0.3481 0.047 Uiso 1 1 calc R
C4Z C 0.4244(5) -0.1250(3) 0.2634(3) 0.0444(10) Uani 1 1 d .
H4Z H 0.4251 -0.1767 0.2975 0.053 Uiso 1 1 calc R
C5Z C 0.3281(5) -0.1461(3) 0.1836(3) 0.0475(11) Uani 1 1 d .
H5Z H 0.2635 -0.2121 0.1631 0.057 Uiso 1 1 calc R
C6Z C 0.3262(4) -0.0693(3) 0.1329(3) 0.0381(9) Uani 1 1 d .
H6Z H 0.2606 -0.0836 0.0783 0.046 Uiso 1 1 calc R
C1Y C 0.2910(4) 0.0822(3) 0.0012(2) 0.0271(7) Uani 1 1 d .
C2Y C 0.3225(4) 0.0398(3) -0.0688(2) 0.0335(8) Uani 1 1 d .
H2Y H 0.4091 0.0348 -0.0604 0.040 Uiso 1 1 calc R
C3Y C 0.2277(5) 0.0055(3) -0.1498(3) 0.0432(10) Uani 1 1 d .
H3Y H 0.2492 -0.0242 -0.1960 0.052 Uiso 1 1 calc R
C4Y C 0.1008(5) 0.0146(3) -0.1635(3) 0.0446(10) Uani 1 1 d .
H4Y H 0.0369 -0.0079 -0.2191 0.054 Uiso 1 1 calc R
C5Y C 0.0686(5) 0.0568(4) -0.0954(3) 0.0504(12) Uani 1 1 d .
H5Y H -0.0169 0.0638 -0.1048 0.061 Uiso 1 1 calc R
C6Y C 0.1621(4) 0.0890(3) -0.0130(3) 0.0399(9) Uani 1 1 d .
H6Y H 0.1381 0.1156 0.0337 0.048 Uiso 1 1 calc R
C1X C 0.3650(4) 0.2062(3) 0.1691(2) 0.0304(8) Uani 1 1 d .
C2X C 0.3983(5) 0.3069(3) 0.1603(3) 0.0398(9) Uani 1 1 d .
H2X H 0.4556 0.3367 0.1237 0.048 Uiso 1 1 calc R
C3X C 0.3475(5) 0.3635(3) 0.2051(3) 0.0509(12) Uani 1 1 d .
H3X H 0.3672 0.4310 0.1970 0.061 Uiso 1 1 calc R
C4X C 0.2680(5) 0.3216(4) 0.2617(3) 0.0497(11) Uani 1 1 d .
H4X H 0.2341 0.3604 0.2925 0.060 Uiso 1 1 calc R
C5X C 0.2385(5) 0.2220(3) 0.2727(3) 0.0442(10) Uani 1 1 d .
H5X H 0.1857 0.1933 0.3120 0.053 Uiso 1 1 calc R
C6X C 0.2859(4) 0.1651(3) 0.2266(3) 0.0380(9) Uani 1 1 d .
H6X H 0.2646 0.0973 0.2341 0.046 Uiso 1 1 calc R
C1D C 0.6920(4) 0.4220(3) 0.4873(2) 0.0310(8) Uani 1 1 d .
C2D C 0.7962(4) 0.5143(3) 0.5293(3) 0.0412(9) Uani 1 1 d .
H2D H 0.8765 0.5157 0.5694 0.049 Uiso 1 1 calc R
C3D C 0.7813(5) 0.6028(3) 0.5118(3) 0.0496(11) Uani 1 1 d .
H3D H 0.8511 0.6644 0.5406 0.060 Uiso 1 1 calc R
C4D C 0.6657(6) 0.6017(3) 0.4527(4) 0.0580(13) Uani 1 1 d .
H4D H 0.6561 0.6625 0.4415 0.070 Uiso 1 1 calc R
C5D C 0.5629(6) 0.5116(4) 0.4095(4) 0.0652(15) Uani 1 1 d .
H5D H 0.4843 0.5111 0.3682 0.078 Uiso 1 1 calc R
C6D C 0.5762(5) 0.4227(3) 0.4271(3) 0.0483(11) Uani 1 1 d .
H6D H 0.5057 0.3615 0.3979 0.058 Uiso 1 1 calc R
C1E C 0.8335(4) 0.3357(3) 0.6127(2) 0.0324(8) Uani 1 1 d .
C2E C 0.7945(5) 0.3627(3) 0.6858(3) 0.0506(12) Uani 1 1 d .
H2E H 0.7032 0.3580 0.6797 0.061 Uiso 1 1 calc R
C3E C 0.8894(7) 0.3962(4) 0.7672(3) 0.0732(18) Uani 1 1 d .
H3E H 0.8626 0.4139 0.8164 0.088 Uiso 1 1 calc R
C4E C 1.0228(7) 0.4035(4) 0.7762(3) 0.0713(17) Uani 1 1 d .
H4E H 1.0873 0.4267 0.8316 0.086 Uiso 1 1 calc R
C5E C 1.0629(6) 0.3771(4) 0.7046(3) 0.0638(15) Uani 1 1 d .
H5E H 1.1543 0.3818 0.7114 0.077 Uiso 1 1 calc R
C6E C 0.9677(5) 0.3433(3) 0.6216(3) 0.0465(11) Uani 1 1 d .
H6E H 0.9950 0.3259 0.5725 0.056 Uiso 1 1 calc R
C1F C 0.7884(3) 0.2762(3) 0.4264(2) 0.0261(7) Uani 1 1 d .
C2F C 0.8185(4) 0.3370(3) 0.3614(2) 0.0345(8) Uani 1 1 d .
H2F H 0.7991 0.3954 0.3603 0.041 Uiso 1 1 calc R
C3F C 0.8767(4) 0.3116(3) 0.2986(3) 0.0418(10) Uani 1 1 d .
H3F H 0.8960 0.3526 0.2546 0.050 Uiso 1 1 calc R
C4F C 0.9067(4) 0.2264(3) 0.3004(3) 0.0411(10) Uani 1 1 d .
H4F H 0.9474 0.2100 0.2581 0.049 Uiso 1 1 calc R
C5F C 0.8771(4) 0.1649(3) 0.3644(3) 0.0378(9) Uani 1 1 d .
H5F H 0.8975 0.1069 0.3653 0.045 Uiso 1 1 calc R
C6F C 0.8170(4) 0.1893(3) 0.4272(2) 0.0319(8) Uani 1 1 d .
H6F H 0.7957 0.1472 0.4702 0.038 Uiso 1 1 calc R
C1S C 0.5625(6) 0.7273(4) 0.1540(3) 0.0545(12) Uani 1 1 d .
H1S1 H 0.4812 0.7280 0.1110 0.065 Uiso 1 1 calc R
H1S2 H 0.6186 0.7963 0.1828 0.065 Uiso 1 1 calc R
Cl1 Cl 0.50932(19) 0.65265(10) 0.23184(10) 0.0796(5) Uani 1 1 d .
Cl2 Cl 0.6578(2) 0.68457(16) 0.10004(13) 0.1019(6) Uani 1 1 d .
C5 C 1.2480(4) 0.5585(3) -0.0106(2) 0.0304(8) Uani 1 1 d .
H8 H 1.3367 0.5939 -0.0181 0.036 Uiso 1 1 calc R
C13 C -0.2260(4) -0.1380(3) 0.4104(2) 0.0298(8) Uani 1 1 d .
C12 C -0.1268(4) -0.1392(3) 0.3707(2) 0.0320(8) Uani 1 1 d .
H13 H -0.1520 -0.1863 0.3203 0.038 Uiso 1 1 calc R
H12 H -0.1525 -0.1863 0.3202 0.038 Uiso 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Au1 P1 179.14(11) . .
C9 Au2 P2 172.78(10) . .
C1Z P1 C1Y 106.54(16) . .
C1Z P1 C1X 103.79(16) . .
C1Y P1 C1X 105.84(17) . .
C1Z P1 Au1 114.57(12) . .
C1Y P1 Au1 110.21(12) . .
C1X P1 Au1 115.15(13) . .
C1D P2 C1E 102.25(17) . .
C1D P2 C1F 104.63(16) . .
C1E P2 C1F 105.64(17) . .
C1D P2 Au2 112.06(13) . .
C1E P2 Au2 118.60(12) . .
C1F P2 Au2 112.32(11) . .
C2 C1 C6 117.3(3) . .
C2 C1 Au1 120.6(3) . .
C6 C1 Au1 122.0(3) . .
C3 C2 C1 122.0(3) . .
C2 C3 C7 121.8(4) . .
C3 C7 C8 118.5(3) . .
C3 C7 C4 123.1(3) . .
C8 C7 C4 118.4(3) . .
C7 C8 C8 120.0(4) . 2_765
C7 C8 C6 119.6(3) . .
C8 C8 C6 120.4(4) 2_765 .
C1 C6 C5 121.8(3) . 2_765
C1 C6 C8 120.7(3) . .
C5 C6 C8 117.5(3) 2_765 .
C5 C4 C7 121.4(3) . .
C10 C9 C14 116.6(3) . .
C10 C9 Au2 117.7(3) . .
C14 C9 Au2 125.3(3) . .
C11 C10 C9 122.6(3) . .
C10 C11 C15 121.4(3) . .
C11 C15 C16 118.2(3) . .
C11 C15 C12 123.2(3) . .
C16 C15 C12 118.6(3) . .
C15 C16 C14 120.1(3) . .
C15 C16 C16 119.5(4) . 2_556
C14 C16 C16 120.4(4) . 2_556
C16 C14 C9 121.1(3) . .
C16 C14 C13 118.2(3) . 2_556
C9 C14 C13 120.7(3) . 2_556
C6Z C1Z C2Z 119.8(3) . .
C6Z C1Z P1 123.3(3) . .
C2Z C1Z P1 116.8(3) . .
C3Z C2Z C1Z 119.6(4) . .
C4Z C3Z C2Z 120.4(4) . .
C5Z C4Z C3Z 120.3(4) . .
C4Z C5Z C6Z 120.0(4) . .
C1Z C6Z C5Z 119.8(4) . .
C6Y C1Y C2Y 118.5(3) . .
C6Y C1Y P1 123.5(3) . .
C2Y C1Y P1 117.9(3) . .
C3Y C2Y C1Y 120.6(4) . .
C2Y C3Y C4Y 120.2(4) . .
C5Y C4Y C3Y 119.9(4) . .
C4Y C5Y C6Y 120.2(4) . .
C5Y C6Y C1Y 120.6(4) . .
C6X C1X C2X 118.9(4) . .
C6X C1X P1 122.5(3) . .
C2X C1X P1 118.6(3) . .
C3X C2X C1X 120.1(4) . .
C4X C3X C2X 120.4(4) . .
C3X C4X C5X 119.4(4) . .
C6X C5X C4X 120.2(4) . .
C5X C6X C1X 120.9(4) . .
C6D C1D C2D 118.4(4) . .
C6D C1D P2 119.0(3) . .
C2D C1D P2 122.5(3) . .
C3D C2D C1D 120.1(4) . .
C4D C3D C2D 120.5(4) . .
C3D C4D C5D 120.3(4) . .
C6D C5D C4D 119.8(5) . .
C5D C6D C1D 120.9(4) . .
C6E C1E C2E 119.9(4) . .
C6E C1E P2 123.4(3) . .
C2E C1E P2 116.4(3) . .
C3E C2E C1E 120.3(5) . .
C4E C3E C2E 119.9(5) . .
C3E C4E C5E 120.5(5) . .
C4E C5E C6E 120.1(5) . .
C1E C6E C5E 119.3(4) . .
C2F C1F C6F 119.4(3) . .
C2F C1F P2 122.3(3) . .
C6F C1F P2 118.3(3) . .
C3F C2F C1F 120.3(4) . .
C4F C3F C2F 120.1(4) . .
C3F C4F C5F 120.3(4) . .
C4F C5F C6F 119.9(4) . .
C5F C6F C1F 120.0(4) . .
Cl2 C1S Cl1 111.5(3) . .
C4 C5 C6 122.3(3) . 2_765
C12 C13 C14 120.7(3) . 2_556
C13 C12 C15 122.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.042(3) .
Au1 P1 2.2820(9) .
Au2 C9 2.050(3) .
Au2 P2 2.3001(9) .
P1 C1Z 1.813(3) .
P1 C1Y 1.816(4) .
P1 C1X 1.816(4) .
P2 C1D 1.817(4) .
P2 C1E 1.818(4) .
P2 C1F 1.819(3) .
C1 C2 1.399(5) .
C1 C6 1.421(5) .
C2 C3 1.377(5) .
C3 C7 1.393(5) .
C7 C8 1.412(5) .
C7 C4 1.434(5) .
C8 C8 1.428(7) 2_765
C8 C6 1.429(5) .
C6 C5 1.427(5) 2_765
C4 C5 1.346(5) .
C9 C10 1.403(5) .
C9 C14 1.425(5) .
C10 C11 1.386(5) .
C11 C15 1.396(5) .
C15 C16 1.417(5) .
C15 C12 1.427(5) .
C16 C14 1.424(5) .
C16 C16 1.441(6) 2_556
C14 C13 1.442(5) 2_556
C1Z C6Z 1.379(5) .
C1Z C2Z 1.400(5) .
C2Z C3Z 1.381(5) .
C3Z C4Z 1.377(6) .
C4Z C5Z 1.374(6) .
C5Z C6Z 1.398(5) .
C1Y C6Y 1.392(5) .
C1Y C2Y 1.400(5) .
C2Y C3Y 1.378(5) .
C3Y C4Y 1.387(6) .
C4Y C5Y 1.378(6) .
C5Y C6Y 1.387(6) .
C1X C6X 1.385(5) .
C1X C2X 1.387(5) .
C2X C3X 1.382(6) .
C3X C4X 1.380(7) .
C4X C5X 1.384(6) .
C5X C6X 1.370(6) .
C1D C6D 1.387(6) .
C1D C2D 1.401(5) .
C2D C3D 1.376(6) .
C3D C4D 1.368(7) .
C4D C5D 1.381(7) .
C5D C6D 1.375(6) .
C1E C6E 1.379(6) .
C1E C2E 1.394(5) .
C2E C3E 1.382(7) .
C3E C4E 1.372(9) .
C4E C5E 1.378(8) .
C5E C6E 1.402(6) .
C1F C2F 1.394(5) .
C1F C6F 1.396(5) .
C2F C3F 1.384(5) .
C3F C4F 1.380(6) .
C4F C5F 1.386(6) .
C5F C6F 1.391(5) .
C1S Cl2 1.718(5) .
C1S Cl1 1.725(5) .
C5 C6 1.427(5) 2_765
C13 C12 1.357(5) .
C13 C14 1.442(5) 2_556
