#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:48:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178628 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/39/4073901.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_4073901
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            'C56 H47 Au2 Br O P2'
_chemical_formula_weight         1271.72
_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                114.6030(10)
_cell_angle_beta                 98.3000(10)
_cell_angle_gamma                97.5320(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6714(5)
_cell_length_b                   11.3463(6)
_cell_length_c                   13.0570(7)
_cell_measurement_reflns_used    4469
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.48
_cell_volume                     1259.64(12)
_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      243(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13423
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    6.710
_exptl_absorpt_correction_T_max  0.5534
_exptl_absorpt_correction_T_min  0.1962
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.932
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0379
_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)+(0.0648P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                4966
_reflns_number_total             5778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700716p-file005.cif
_cod_data_source_block           6324
_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               4073901
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.59192(2) 0.620671(19) 0.865421(17) 0.04313(9) Uani 1 1 d . . .
Br1 Br 0.65637(13) 1.15801(13) 1.20264(12) 0.0608(3) Uani 0.50 1 d P . .
P1 P 0.46287(15) 0.40707(13) 0.76345(12) 0.0391(3) Uani 1 1 d . . .
C1 C 0.7093(6) 0.8114(5) 0.9546(5) 0.0427(12) Uani 1 1 d . . .
C2 C 0.6547(6) 0.9079(6) 1.0358(5) 0.0476(13) Uani 1 1 d . . .
H2 H 0.5621 0.8857 1.0458 0.057 Uiso 1 1 calc R . .
C3 C 0.7342(6) 1.0355(6) 1.1016(5) 0.0472(13) Uani 1 1 d . . .
H3 H 0.6936 1.0979 1.1552 0.057 Uiso 0.50 1 calc PR . .
C4 C 0.9594(6) 1.2068(5) 1.1605(5) 0.0490(14) Uani 1 1 d . . .
H4 H 0.9237 1.2699 1.2177 0.059 Uiso 1 1 calc R . .
C5 C 1.0907(6) 1.2406(5) 1.1443(5) 0.0464(13) Uani 1 1 d . . .
H5 H 1.1437 1.3277 1.1904 0.056 Uiso 1 1 calc R . .
C6 C 0.8481(6) 0.8490(5) 0.9390(4) 0.0410(12) Uani 1 1 d . . .
C7 C 0.8741(6) 1.0761(5) 1.0916(5) 0.0417(12) Uani 1 1 d . . .
C8 C 0.9298(6) 0.9812(5) 1.0072(4) 0.0387(11) Uani 1 1 d . . .
C1X C 0.4303(6) 0.3539(5) 0.6089(5) 0.0434(12) Uani 1 1 d . . .
C2X C 0.2964(8) 0.2931(7) 0.5367(6) 0.0635(17) Uani 1 1 d . . .
H2X H 0.2178 0.2762 0.5670 0.076 Uiso 1 1 calc R . .
C3X C 0.2782(11) 0.2572(9) 0.4200(7) 0.079(2) Uani 1 1 d . . .
H3X H 0.1866 0.2175 0.3717 0.095 Uiso 1 1 calc R . .
C4X C 0.3895(12) 0.2781(8) 0.3748(6) 0.075(2) Uani 1 1 d . . .
H4X H 0.3760 0.2512 0.2949 0.090 Uiso 1 1 calc R . .
C5X C 0.5199(12) 0.3372(8) 0.4431(7) 0.079(2) Uani 1 1 d . . .
H5X H 0.5968 0.3522 0.4105 0.095 Uiso 1 1 calc R . .
C6X C 0.5440(9) 0.3771(7) 0.5624(6) 0.0651(18) Uani 1 1 d . . .
H6X H 0.6359 0.4189 0.6097 0.078 Uiso 1 1 calc R . .
C1Y C 0.5503(6) 0.2832(5) 0.7832(5) 0.0435(12) Uani 1 1 d . . .
C2Y C 0.5392(9) 0.1608(7) 0.6962(6) 0.0669(19) Uani 1 1 d . . .
H2Y H 0.4882 0.1396 0.6217 0.080 Uiso 1 1 calc R . .
C3Y C 0.6019(10) 0.0660(8) 0.7151(8) 0.081(2) Uani 1 1 d . . .
H3Y H 0.5911 -0.0194 0.6549 0.098 Uiso 1 1 calc R . .
C4Y C 0.6806(8) 0.1004(8) 0.8246(7) 0.0678(19) Uani 1 1 d . . .
H4Y H 0.7259 0.0383 0.8383 0.081 Uiso 1 1 calc R . .
C5Y C 0.6930(7) 0.2220(7) 0.9118(7) 0.0601(17) Uani 1 1 d . . .
H5Y H 0.7460 0.2438 0.9858 0.072 Uiso 1 1 calc R . .
C6Y C 0.6280(6) 0.3140(6) 0.8923(5) 0.0507(14) Uani 1 1 d . . .
H6Y H 0.6364 0.3983 0.9534 0.061 Uiso 1 1 calc R . .
C1Z C 0.2889(6) 0.3806(6) 0.7955(5) 0.0446(12) Uani 1 1 d . . .
C2Z C 0.2090(8) 0.4798(7) 0.8120(7) 0.0676(19) Uani 1 1 d . . .
H2Z H 0.2464 0.5575 0.8069 0.081 Uiso 1 1 calc R . .
C3Z C 0.0758(9) 0.4623(9) 0.8356(8) 0.085(3) Uani 1 1 d . . .
H3Z H 0.0217 0.5275 0.8442 0.102 Uiso 1 1 calc R . .
C4Z C 0.0212(8) 0.3536(10) 0.8466(8) 0.078(2) Uani 1 1 d . . .
H4Z H -0.0692 0.3442 0.8641 0.093 Uiso 1 1 calc R . .
C5Z C 0.0981(8) 0.2574(10) 0.8320(8) 0.083(3) Uani 1 1 d . . .
H5Z H 0.0597 0.1813 0.8391 0.100 Uiso 1 1 calc R . .
C6Z C 0.2318(7) 0.2705(7) 0.8069(6) 0.0621(17) Uani 1 1 d . . .
H6Z H 0.2838 0.2036 0.7977 0.074 Uiso 1 1 calc R . .
C1S C 0.8925(7) 0.0780(7) 0.4669(6) 0.211(17) Uani 0.50 1 d PRDU A -1
H1S1 H 0.8440 0.0219 0.4959 0.316 Uiso 0.50 1 calc PR B -1
H1S2 H 0.9947 0.0832 0.4847 0.316 Uiso 0.50 1 calc PR C -1
H1S3 H 0.8582 0.0407 0.3839 0.316 Uiso 0.50 1 calc PR D -1
O1S O 0.9269(18) 0.2957(13) 0.4782(14) 0.134(6) Uani 0.50 1 d PDU A -1
C2S C 0.862(3) 0.2161(14) 0.5238(19) 0.150(10) Uani 0.50 1 d PDU A -1
H2S1 H 0.7587 0.2107 0.5098 0.179 Uiso 0.50 1 calc PR A -1
H2S2 H 0.8998 0.2555 0.6074 0.179 Uiso 0.50 1 calc PR A -1
C3S C 0.935(3) 0.4290(16) 0.543(2) 0.143(12) Uani 0.50 1 d PDU A -1
H3S1 H 0.9864 0.4586 0.6230 0.171 Uiso 0.50 1 calc PR A -1
H3S2 H 0.8391 0.4485 0.5439 0.171 Uiso 0.50 1 calc PR A -1
C4S C 1.016(5) 0.4963(19) 0.483(3) 0.145(12) Uani 0.50 1 d PDU A -1
H4S1 H 1.0244 0.5914 0.5231 0.218 Uiso 0.50 1 calc PR A -1
H4S2 H 0.9654 0.4631 0.4038 0.218 Uiso 0.50 1 calc PR A -1
H4S3 H 1.1113 0.4770 0.4849 0.218 Uiso 0.50 1 calc PR A -1
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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 179.04(17) . .
C1Z P1 C1X 105.9(3) . .
C1Z P1 C1Y 105.5(3) . .
C1X P1 C1Y 103.8(3) . .
C1Z P1 Au1 114.1(2) . .
C1X P1 Au1 111.90(18) . .
C1Y P1 Au1 114.64(19) . .
C2 C1 C6 118.2(5) . .
C2 C1 Au1 119.7(4) . .
C6 C1 Au1 122.1(4) . .
C3 C2 C1 121.2(6) . .
C2 C3 C7 122.6(5) . .
C2 C3 Br1 119.4(5) . .
C7 C3 Br1 118.0(4) . .
C5 C4 C7 120.7(5) . .
C4 C5 C6 122.8(5) . 2_777
C5 C6 C1 122.0(5) 2_777 .
C5 C6 C8 117.6(5) 2_777 .
C1 C6 C8 120.4(5) . .
C3 C7 C8 117.2(5) . .
C3 C7 C4 123.5(5) . .
C8 C7 C4 119.2(5) . .
C7 C8 C6 120.4(5) . .
C7 C8 C8 119.1(6) . 2_777
C6 C8 C8 120.5(6) . 2_777
C6X C1X C2X 119.0(6) . .
C6X C1X P1 118.2(5) . .
C2X C1X P1 122.8(5) . .
C3X C2X C1X 120.0(8) . .
C4X C3X C2X 120.8(8) . .
C5X C4X C3X 120.2(7) . .
C4X C5X C6X 121.3(8) . .
C1X C6X C5X 118.7(7) . .
C2Y C1Y C6Y 118.8(5) . .
C2Y C1Y P1 122.6(5) . .
C6Y C1Y P1 118.6(5) . .
C1Y C2Y C3Y 121.3(7) . .
C4Y C3Y C2Y 118.5(7) . .
C5Y C4Y C3Y 120.7(6) . .
C4Y C5Y C6Y 120.1(7) . .
C5Y C6Y C1Y 120.5(6) . .
C6Z C1Z C2Z 118.3(6) . .
C6Z C1Z P1 123.6(5) . .
C2Z C1Z P1 118.1(5) . .
C3Z C2Z C1Z 119.5(7) . .
C4Z C3Z C2Z 121.5(8) . .
C3Z C4Z C5Z 119.6(7) . .
C4Z C5Z C6Z 120.8(7) . .
C1Z C6Z C5Z 120.3(7) . .
C3S O1S C2S 113.2(11) . .
O1S C2S C1S 109.6(11) . .
O1S C3S C4S 104.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.051(5) .
Au1 P1 2.2901(14) .
Br1 C3 1.809(6) .
P1 C1Z 1.809(6) .
P1 C1X 1.813(6) .
P1 C1Y 1.818(5) .
C1 C2 1.396(8) .
C1 C6 1.423(8) .
C2 C3 1.381(8) .
C3 C7 1.414(8) .
C4 C5 1.350(9) .
C4 C7 1.430(8) .
C5 C6 1.410(8) 2_777
C6 C5 1.410(8) 2_777
C6 C8 1.429(7) .
C7 C8 1.414(8) .
C8 C8 1.432(11) 2_777
C1X C6X 1.377(9) .
C1X C2X 1.384(9) .
C2X C3X 1.380(10) .
C3X C4X 1.341(13) .
C4X C5X 1.338(13) .
C5X C6X 1.402(10) .
C1Y C2Y 1.358(9) .
C1Y C6Y 1.388(8) .
C2Y C3Y 1.390(9) .
C3Y C4Y 1.385(11) .
C4Y C5Y 1.350(11) .
C5Y C6Y 1.377(8) .
C1Z C6Z 1.374(8) .
C1Z C2Z 1.409(9) .
C2Z C3Z 1.375(11) .
C3Z C4Z 1.348(12) .
C4Z C5Z 1.364(12) .
C5Z C6Z 1.384(10) .
C1S C2S 1.519(10) .
O1S C3S 1.377(10) .
O1S C2S 1.403(10) .
C3S C4S 1.529(10) .
