#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:53:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179819 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/15/7011580.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_7011580
loop_
_publ_author_name
'Hunks, William J.'
'Lapierre, Jennifer'
'Jenkins, Hilary A.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Interpenetrating digold(i) diacetylide macrocycles
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2885
_journal_paper_doi               10.1039/b201832b
_journal_year                    2002
_chemical_formula_sum            'C46 H38 Au2 O4 P2'
_chemical_formula_weight         1110.64
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0996(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7711(5)
_cell_length_b                   15.2895(5)
_cell_length_c                   18.3486(8)
_cell_measurement_temperature    200(2)
_cell_volume                     3960.7(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/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  0.081
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35062
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    7.524
_exptl_absorpt_correction_T_max  0.5200
_exptl_absorpt_correction_T_min  0.1622
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plates'
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.383
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0416
_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)+(0.0619P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                6633
_reflns_number_total             9050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201832b.txt
_cod_data_source_block           complex3g
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.055017(16) 0.649413(14) 0.328681(14) 0.03922(8) Uani 1 1 d . . .
Au2 Au 0.945182(15) 0.489111(15) 0.347800(13) 0.03790(8) Uani 1 1 d . . .
P2 P 1.07725(10) 0.40615(10) 0.39518(9) 0.0376(3) Uani 1 1 d . . .
P1 P 1.03948(11) 0.72378(9) 0.43160(9) 0.0365(3) Uani 1 1 d . . .
O1 O 0.6344(3) 0.6182(3) 0.7199(3) 0.0640(13) Uani 1 1 d . . .
O2 O 0.5974(3) 0.5898(4) 0.3278(3) 0.0690(14) Uani 1 1 d . . .
C8 C 0.8204(4) 0.5538(4) 0.3105(3) 0.0396(13) Uani 1 1 d . . .
C10 C 1.0097(4) 0.6586(4) 0.5030(3) 0.0390(14) Uani 1 1 d . . .
H10A H 1.0551 0.6158 0.5273 0.047 Uiso 1 1 calc R . .
C9 C 1.0674(4) 0.3374(4) 0.4739(4) 0.0426(14) Uani 1 1 d . . .
H9A H 1.1174 0.2987 0.4983 0.051 Uiso 1 1 calc R . .
C61 C 1.1480(4) 0.7749(3) 0.4890(4) 0.0399(14) Uani 1 1 d . . .
C14 C 0.5826(5) 0.6858(5) 0.5024(4) 0.0538(17) Uani 1 1 d . . .
C31 C 1.1851(4) 0.4681(4) 0.4344(4) 0.0379(13) Uani 1 1 d . . .
C36 C 1.2433(4) 0.4868(4) 0.3905(4) 0.0488(16) Uani 1 1 d . . .
H36A H 1.2318 0.4614 0.3414 0.059 Uiso 1 1 calc R . .
C7 C 0.7430(5) 0.5810(4) 0.2940(4) 0.0547(17) Uani 1 1 d . . .
C71 C 1.0655(4) 0.5911(4) 0.2327(4) 0.0417(14) Uani 1 1 d . . .
C51 C 0.9473(4) 0.8076(4) 0.4021(4) 0.0435(15) Uani 1 1 d . . .
C32 C 1.2022(5) 0.5041(4) 0.5050(4) 0.0488(16) Uani 1 1 d . . .
H32A H 1.1619 0.4903 0.5353 0.059 Uiso 1 1 calc R . .
C21 C 1.1013(5) 0.3315(4) 0.3256(4) 0.0459(15) Uani 1 1 d . . .
C63 C 1.3027(5) 0.8325(5) 0.4981(5) 0.066(2) Uani 1 1 d . . .
H63A H 1.3514 0.8451 0.4754 0.079 Uiso 1 1 calc R . .
C42 C 0.5796(5) 0.5369(6) 0.8120(5) 0.071(2) Uani 1 1 d . . .
H42A H 0.5157 0.5535 0.7885 0.085 Uiso 1 1 calc R . .
C56 C 0.8820(4) 0.8013(4) 0.3328(4) 0.0509(16) Uani 1 1 d . . .
H56A H 0.8834 0.7525 0.3011 0.061 Uiso 1 1 calc R . .
C70 C 1.0671(4) 0.5537(5) 0.1778(4) 0.0515(16) Uani 1 1 d . . .
C15 C 0.5767(4) 0.6279(5) 0.4440(4) 0.0551(18) Uani 1 1 d . . .
H15A H 0.5482 0.5723 0.4441 0.066 Uiso 1 1 calc R . .
C65 C 1.2499(5) 0.8281(4) 0.6080(4) 0.0591(19) Uani 1 1 d . . .
H65A H 1.2616 0.8384 0.6611 0.071 Uiso 1 1 calc R . .
C52 C 0.9443(4) 0.8784(4) 0.4485(4) 0.0458(15) Uani 1 1 d . . .
H52A H 0.9894 0.8835 0.4974 0.055 Uiso 1 1 calc R . .
C35 C 1.3182(5) 0.5425(5) 0.4183(5) 0.065(2) Uani 1 1 d . . .
H35A H 1.3596 0.5542 0.3885 0.078 Uiso 1 1 calc R . .
C26 C 1.0504(5) 0.3365(5) 0.2505(4) 0.0605(19) Uani 1 1 d . . .
H26A H 0.9994 0.3768 0.2343 0.073 Uiso 1 1 calc R . .
C55 C 0.8141(5) 0.8642(5) 0.3081(5) 0.062(2) Uani 1 1 d . . .
H55A H 0.7695 0.8595 0.2590 0.075 Uiso 1 1 calc R . .
C34 C 1.3347(5) 0.5817(5) 0.4882(6) 0.075(3) Uani 1 1 d . . .
H34A H 1.3848 0.6227 0.5054 0.090 Uiso 1 1 calc R . .
C66 C 1.1649(5) 0.7911(4) 0.5660(4) 0.0517(16) Uani 1 1 d . . .
H66A H 1.1182 0.7768 0.5902 0.062 Uiso 1 1 calc R . .
C62 C 1.2177(5) 0.7968(4) 0.4549(4) 0.0573(18) Uani 1 1 d . . .
H62A H 1.2069 0.7871 0.4018 0.069 Uiso 1 1 calc R . .
C54 C 0.8102(5) 0.9336(5) 0.3539(5) 0.061(2) Uani 1 1 d . . .
H54A H 0.7620 0.9764 0.3372 0.073 Uiso 1 1 calc R . .
C25 C 1.0736(6) 0.2821(6) 0.1975(5) 0.076(2) Uani 1 1 d . . .
H25A H 1.0382 0.2860 0.1452 0.091 Uiso 1 1 calc R . .
C41 C 0.6499(5) 0.5655(4) 0.7834(4) 0.0516(16) Uani 1 1 d . . .
C64 C 1.3160(5) 0.8495(4) 0.5738(6) 0.067(2) Uani 1 1 d . . .
H64A H 1.3730 0.8769 0.6027 0.080 Uiso 1 1 calc R . .
C53 C 0.8757(5) 0.9412(4) 0.4235(4) 0.0557(18) Uani 1 1 d . . .
H53A H 0.8739 0.9902 0.4549 0.067 Uiso 1 1 calc R . .
C6 C 0.6421(5) 0.6061(6) 0.2678(5) 0.069(2) Uani 1 1 d . . .
H6A H 0.6365 0.6689 0.2540 0.083 Uiso 1 1 calc R . .
H6B H 0.6092 0.5719 0.2218 0.083 Uiso 1 1 calc R . .
C43 C 0.6023(6) 0.4848(6) 0.8740(6) 0.085(3) Uani 1 1 d . . .
H43A H 0.5533 0.4643 0.8935 0.102 Uiso 1 1 calc R . .
C44 C 0.6952(7) 0.4602(6) 0.9101(5) 0.085(3) Uani 1 1 d . . .
H44A H 0.7097 0.4230 0.9535 0.102 Uiso 1 1 calc R . .
C13 C 0.6194(6) 0.7691(5) 0.5002(5) 0.072(2) Uani 1 1 d . . .
H13A H 0.6181 0.8119 0.5374 0.086 Uiso 1 1 calc R . .
C16 C 0.6129(5) 0.6513(5) 0.3845(4) 0.0549(18) Uani 1 1 d . . .
C33 C 1.2780(5) 0.5609(5) 0.5333(5) 0.065(2) Uani 1 1 d . . .
H33A H 1.2904 0.5850 0.5829 0.078 Uiso 1 1 calc R . .
C12 C 0.6582(6) 0.7874(6) 0.4415(5) 0.084(3) Uani 1 1 d . . .
H12A H 0.6877 0.8426 0.4411 0.101 Uiso 1 1 calc R . .
C24 C 1.1436(7) 0.2257(5) 0.2187(6) 0.081(3) Uani 1 1 d . . .
H24A H 1.1572 0.1886 0.1817 0.097 Uiso 1 1 calc R . .
C23 C 1.1971(7) 0.2195(5) 0.2930(6) 0.084(3) Uani 1 1 d . . .
H23A H 1.2490 0.1800 0.3072 0.101 Uiso 1 1 calc R . .
C22 C 1.1751(6) 0.2716(5) 0.3486(5) 0.068(2) Uani 1 1 d . . .
H22A H 1.2099 0.2660 0.4009 0.081 Uiso 1 1 calc R . .
C11 C 0.6557(6) 0.7294(6) 0.3840(5) 0.075(2) Uani 1 1 d . . .
H11A H 0.6833 0.7436 0.3448 0.090 Uiso 1 1 calc R . .
O3 O 0.5516(4) 0.6542(3) 0.5605(3) 0.0628(13) Uani 1 1 d . . .
O4 O 0.8564(4) 0.4681(4) 0.9217(3) 0.0723(15) Uani 1 1 d . . .
C46 C 0.7433(5) 0.5426(5) 0.8176(4) 0.0574(18) Uani 1 1 d . . .
H46A H 0.7912 0.5627 0.7967 0.069 Uiso 1 1 calc R . .
C45 C 0.7671(6) 0.4913(5) 0.8813(4) 0.062(2) Uani 1 1 d . . .
C74 C 1.0679(6) 0.5078(5) 0.1082(4) 0.065(2) Uani 1 1 d . . .
H74A H 1.0718 0.4442 0.1186 0.078 Uiso 1 1 calc R . .
H74B H 1.0070 0.5190 0.0686 0.078 Uiso 1 1 calc R . .
C72 C 0.5431(5) 0.6517(5) 0.6870(5) 0.067(2) Uani 1 1 d . . .
H72A H 0.5218 0.6850 0.7252 0.080 Uiso 1 1 calc R . .
H72B H 0.4977 0.6035 0.6673 0.080 Uiso 1 1 calc R . .
C73 C 0.5494(5) 0.7105(5) 0.6231(5) 0.069(2) Uani 1 1 d . . .
H73A H 0.4939 0.7499 0.6078 0.083 Uiso 1 1 calc R . .
H73B H 0.6076 0.7466 0.6391 0.083 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'
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
_geom_angle_publ_flag
C71 Au1 P1 175.91(16) . . ?
C71 Au1 Au2 85.66(17) . . ?
P1 Au1 Au2 96.93(4) . . ?
C8 Au2 P2 174.02(17) . . ?
C8 Au2 Au1 91.78(17) . . ?
P2 Au2 Au1 93.87(4) . . ?
C31 P2 C21 106.0(3) . . ?
C31 P2 C9 104.6(3) . . ?
C21 P2 C9 105.7(3) . . ?
C31 P2 Au2 114.58(18) . . ?
C21 P2 Au2 113.8(2) . . ?
C9 P2 Au2 111.4(2) . . ?
C10 P1 C61 100.3(3) . . ?
C10 P1 C51 106.4(3) . . ?
C61 P1 C51 108.8(3) . . ?
C10 P1 Au1 115.71(19) . . ?
C61 P1 Au1 114.2(2) . . ?
C51 P1 Au1 110.7(2) . . ?
C41 O1 C72 118.4(6) . . ?
C16 O2 C6 116.4(6) . . ?
C7 C8 Au2 169.8(6) . . ?
C9 C10 P1 128.5(5) 3_766 . ?
C10 C9 P2 120.1(5) 3_766 . ?
C66 C61 C62 118.7(6) . . ?
C66 C61 P1 122.2(5) . . ?
C62 C61 P1 119.0(5) . . ?
O3 C14 C15 115.0(7) . . ?
O3 C14 C13 124.8(7) . . ?
C15 C14 C13 120.2(8) . . ?
C32 C31 C36 120.2(6) . . ?
C32 C31 P2 119.0(5) . . ?
C36 C31 P2 120.4(5) . . ?
C31 C36 C35 119.2(7) . . ?
C8 C7 C6 173.4(8) . . ?
C70 C71 Au1 175.6(6) . . ?
C56 C51 C52 119.3(6) . . ?
C56 C51 P1 119.3(5) . . ?
C52 C51 P1 121.4(5) . . ?
C31 C32 C33 120.7(7) . . ?
C26 C21 C22 119.5(6) . . ?
C26 C21 P2 120.6(5) . . ?
C22 C21 P2 119.8(5) . . ?
C64 C63 C62 119.4(7) . . ?
C43 C42 C41 119.1(8) . . ?
C51 C56 C55 120.7(7) . . ?
C71 C70 C74 179.1(8) . . ?
C14 C15 C16 119.7(7) . . ?
C64 C65 C66 120.1(8) . . ?
C53 C52 C51 119.7(6) . . ?
C34 C35 C36 121.5(7) . . ?
C21 C26 C25 119.7(8) . . ?
C54 C55 C56 120.2(7) . . ?
C35 C34 C33 119.2(7) . . ?
C61 C66 C65 120.2(7) . . ?
C63 C62 C61 120.2(7) . . ?
C53 C54 C55 119.8(6) . . ?
C24 C25 C26 121.1(9) . . ?
C42 C41 O1 123.8(7) . . ?
C42 C41 C46 121.0(7) . . ?
O1 C41 C46 115.3(6) . . ?
C65 C64 C63 121.3(7) . . ?
C54 C53 C52 120.2(6) . . ?
O2 C6 C7 110.2(6) . . ?
C42 C43 C44 121.9(8) . . ?
C43 C44 C45 118.7(8) . . ?
C12 C13 C14 117.5(8) . . ?
C11 C16 O2 125.0(8) . . ?
C11 C16 C15 121.3(8) . . ?
O2 C16 C15 113.7(7) . . ?
C34 C33 C32 119.1(7) . . ?
C11 C12 C13 122.8(8) . . ?
C25 C24 C23 121.1(8) . . ?
C24 C23 C22 119.8(8) . . ?
C21 C22 C23 118.7(8) . . ?
C16 C11 C12 118.2(8) . . ?
C14 O3 C73 120.0(6) . . ?
C45 O4 C74 117.9(6) . 3_766 ?
C45 C46 C41 120.4(7) . . ?
O4 C45 C46 125.6(7) . . ?
O4 C45 C44 115.4(7) . . ?
C46 C45 C44 119.0(8) . . ?
O4 C74 C70 114.8(6) 3_766 . ?
O1 C72 C73 106.3(6) . . ?
O3 C73 C72 106.6(7) . . ?
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 C71 2.020(6) . ?
Au1 P1 2.2729(15) . ?
Au1 Au2 3.0161(3) . ?
Au2 C8 2.026(6) . ?
Au2 P2 2.2744(15) . ?
P2 C31 1.811(6) . ?
P2 C21 1.823(6) . ?
P2 C9 1.827(6) . ?
P1 C10 1.800(6) . ?
P1 C61 1.816(6) . ?
P1 C51 1.832(6) . ?
O1 C41 1.380(8) . ?
O1 C72 1.401(8) . ?
O2 C16 1.371(8) . ?
O2 C6 1.462(9) . ?
C8 C7 1.170(8) . ?
C10 C9 1.328(8) 3_766 ?
C9 C10 1.328(8) 3_766 ?
C61 C66 1.383(9) . ?
C61 C62 1.394(9) . ?
C14 O3 1.367(8) . ?
C14 C15 1.373(10) . ?
C14 C13 1.390(10) . ?
C31 C32 1.361(9) . ?
C31 C36 1.369(8) . ?
C36 C35 1.371(9) . ?
C7 C6 1.476(9) . ?
C71 C70 1.166(9) . ?
C51 C56 1.355(9) . ?
C51 C52 1.385(9) . ?
C32 C33 1.391(9) . ?
C21 C26 1.364(10) . ?
C21 C22 1.391(9) . ?
C63 C64 1.369(11) . ?
C63 C62 1.385(10) . ?
C42 C43 1.348(11) . ?
C42 C41 1.365(9) . ?
C56 C55 1.367(9) . ?
C70 C74 1.460(10) . ?
C15 C16 1.395(10) . ?
C65 C64 1.348(11) . ?
C65 C66 1.386(9) . ?
C52 C53 1.373(8) . ?
C35 C34 1.371(12) . ?
C26 C25 1.397(10) . ?
C55 C54 1.364(10) . ?
C34 C33 1.376(12) . ?
C54 C53 1.362(10) . ?
C25 C24 1.315(12) . ?
C41 C46 1.383(9) . ?
C43 C44 1.388(12) . ?
C44 C45 1.402(11) . ?
C13 C12 1.390(12) . ?
C16 C11 1.353(10) . ?
C12 C11 1.371(12) . ?
C24 C23 1.363(12) . ?
C23 C22 1.406(11) . ?
O3 C73 1.443(9) . ?
O4 C45 1.356(9) . ?
O4 C74 1.432(9) 3_766 ?
C46 C45 1.365(10) . ?
C74 O4 1.432(9) 3_766 ?
C72 C73 1.503(11) . ?
