#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:25:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178650 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/61/4076154.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_4076154
loop_
_publ_author_name
'Vicente, José'
'Chicote, María-Teresa'
'Alvarez-Falcón, Miguel M.'
'Jones, Peter G.'
_publ_section_title
;
 Gold(I) Complexes Derived from C6Me3(C⋮CH)3-1,3,5,
 C6Me4(C⋮CH)2-1,4, and MeC6H4C⋮CH-4§
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5956
_journal_paper_doi               10.1021/om050665f
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C54 H44 Au N P2'
_chemical_formula_weight         965.81
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.354(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5277(12)
_cell_length_b                   17.6004(12)
_cell_length_c                   15.3303(11)
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.5
_cell_volume                     4273.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40559
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                5649
_reflns_number_total             6259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050665fsi20050802_013525.cif
_cod_data_source_block           lasmin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4076154
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
Au Au 0.0000 0.369881(5) 0.2500 0.02021(3) Uani 1 2 d S
C1 C 0.03439(11) 0.37075(9) 0.39141(14) 0.0231(3) Uani 1 1 d .
C2 C 0.05416(11) 0.37200(9) 0.47755(14) 0.0223(3) Uani 1 1 d .
C3 C 0.07559(10) 0.37292(9) 0.57894(13) 0.0209(3) Uani 1 1 d .
C4 C 0.09756(11) 0.30557(10) 0.63340(13) 0.0234(3) Uani 1 1 d .
H4 H 0.1001 0.2591 0.6032 0.028 Uiso 1 1 calc R
C5 C 0.11550(11) 0.30602(10) 0.73060(14) 0.0263(4) Uani 1 1 d .
H5 H 0.1304 0.2599 0.7661 0.032 Uiso 1 1 calc R
C6 C 0.11201(11) 0.37326(10) 0.77736(13) 0.0252(4) Uani 1 1 d .
C7 C 0.09144(11) 0.43997(10) 0.72383(14) 0.0269(4) Uani 1 1 d .
H7 H 0.0895 0.4863 0.7546 0.032 Uiso 1 1 calc R
C8 C 0.07370(11) 0.44050(10) 0.62675(13) 0.0245(4) Uani 1 1 d .
H8 H 0.0601 0.4871 0.5921 0.029 Uiso 1 1 calc R
C9 C 0.12750(13) 0.37315(11) 0.88179(15) 0.0326(4) Uani 1 1 d .
H9A H 0.1416 0.4247 0.9080 0.039 Uiso 1 1 calc R
H9B H 0.1744 0.3389 0.9183 0.039 Uiso 1 1 calc R
H9C H 0.0765 0.3558 0.8871 0.039 Uiso 1 1 calc R
P P 0.40816(2) 0.45146(2) 0.17263(3) 0.01521(8) Uani 1 1 d .
N N 0.5000 0.43452(11) 0.2500 0.0209(4) Uani 1 2 d S
C11 C 0.38866(10) 0.40374(9) 0.06145(12) 0.0176(3) Uani 1 1 d .
C12 C 0.34349(11) 0.43854(10) -0.02762(13) 0.0239(4) Uani 1 1 d .
H12 H 0.3230 0.4889 -0.0303 0.029 Uiso 1 1 calc R
C13 C 0.32826(12) 0.39982(11) -0.11273(14) 0.0281(4) Uani 1 1 d .
H13 H 0.2975 0.4238 -0.1733 0.034 Uiso 1 1 calc R
C14 C 0.35782(11) 0.32648(11) -0.10921(13) 0.0271(4) Uani 1 1 d .
H14 H 0.3473 0.3001 -0.1673 0.033 Uiso 1 1 calc R
C15 C 0.40268(12) 0.29155(10) -0.02103(14) 0.0286(4) Uani 1 1 d .
H15 H 0.4227 0.2411 -0.0189 0.034 Uiso 1 1 calc R
C16 C 0.41856(11) 0.32949(10) 0.06399(13) 0.0240(4) Uani 1 1 d .
H16 H 0.4498 0.3052 0.1242 0.029 Uiso 1 1 calc R
C21 C 0.38597(10) 0.55071(9) 0.14391(12) 0.0173(3) Uani 1 1 d .
C22 C 0.44683(10) 0.59504(9) 0.13130(13) 0.0211(3) Uani 1 1 d .
H22 H 0.4981 0.5726 0.1372 0.025 Uiso 1 1 calc R
C23 C 0.43209(11) 0.67200(10) 0.11013(13) 0.0235(4) Uani 1 1 d .
H23 H 0.4739 0.7024 0.1030 0.028 Uiso 1 1 calc R
C24 C 0.35671(11) 0.70431(9) 0.09948(13) 0.0243(4) Uani 1 1 d .
H24 H 0.3467 0.7568 0.0846 0.029 Uiso 1 1 calc R
C25 C 0.29572(12) 0.66045(10) 0.11037(14) 0.0267(4) Uani 1 1 d .
H25 H 0.2438 0.6829 0.1023 0.032 Uiso 1 1 calc R
C26 C 0.31029(11) 0.58377(9) 0.13310(13) 0.0226(3) Uani 1 1 d .
H26 H 0.2686 0.5539 0.1413 0.027 Uiso 1 1 calc R
C31 C 0.33353(9) 0.41632(8) 0.21447(12) 0.0165(3) Uani 1 1 d .
C32 C 0.35830(10) 0.40562(9) 0.31284(12) 0.0207(3) Uani 1 1 d .
H32 H 0.4152 0.4149 0.3573 0.025 Uiso 1 1 calc R
C33 C 0.30011(12) 0.38146(9) 0.34609(14) 0.0258(4) Uani 1 1 d .
H33 H 0.3172 0.3735 0.4131 0.031 Uiso 1 1 calc R
C34 C 0.21677(12) 0.36898(9) 0.28086(15) 0.0267(4) Uani 1 1 d .
H34 H 0.1767 0.3533 0.3038 0.032 Uiso 1 1 calc R
C35 C 0.19160(11) 0.37908(9) 0.18313(15) 0.0258(4) Uani 1 1 d .
H35 H 0.1345 0.3703 0.1391 0.031 Uiso 1 1 calc R
C36 C 0.24982(10) 0.40208(10) 0.14918(13) 0.0214(3) Uani 1 1 d .
H36 H 0.2329 0.4081 0.0818 0.026 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'
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
C1 Au C1 179.12(9) . 2 y
C2 C1 Au 178.87(16) . . y
C1 C2 C3 178.68(19) . . y
C8 C3 C4 117.76(17) . . y
C8 C3 C2 121.41(15) . . y
C4 C3 C2 120.81(15) . . y
C5 C4 C3 120.84(16) . . y
C4 C5 C6 121.11(16) . . y
C7 C6 C5 118.02(18) . . y
C7 C6 C9 120.84(16) . . y
C5 C6 C9 121.11(16) . . y
C8 C7 C6 121.55(17) . . y
C7 C8 C3 120.70(16) . . y
N P C31 109.50(6) . . ?
N P C11 110.23(7) . . ?
C31 P C11 107.82(7) . . ?
N P C21 114.45(9) . . ?
C31 P C21 107.89(7) . . ?
C11 P C21 106.72(8) . . ?
P N P 158.04(14) 2_655 . ?
C12 C11 C16 119.06(15) . . ?
C12 C11 P 121.44(13) . . ?
C16 C11 P 119.49(12) . . ?
C13 C12 C11 120.23(16) . . ?
C14 C13 C12 120.11(17) . . ?
C15 C14 C13 119.98(17) . . ?
C16 C15 C14 120.48(17) . . ?
C15 C16 C11 120.13(16) . . ?
C26 C21 C22 119.61(14) . . ?
C26 C21 P 121.94(12) . . ?
C22 C21 P 118.44(12) . . ?
C23 C22 C21 119.90(15) . . ?
C24 C23 C22 120.05(15) . . ?
C23 C24 C25 120.29(16) . . ?
C24 C25 C26 120.19(16) . . ?
C25 C26 C21 119.94(15) . . ?
C32 C31 C36 119.71(15) . . ?
C32 C31 P 119.78(12) . . ?
C36 C31 P 120.47(13) . . ?
C33 C32 C31 120.13(16) . . ?
C32 C33 C34 119.71(17) . . ?
C35 C34 C33 120.64(17) . . ?
C34 C35 C36 119.96(17) . . ?
C35 C36 C31 119.83(17) . . ?
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
Au C1 1.9860(19) . y
C1 C2 1.213(3) . y
C2 C3 1.434(3) . y
C3 C8 1.405(2) . y
C3 C4 1.405(2) . y
C4 C5 1.385(3) . y
C5 C6 1.399(2) . y
C6 C7 1.389(2) . y
C6 C9 1.505(3) . y
C7 C8 1.384(3) . y
P N 1.5658(6) . ?
P C31 1.7955(16) . ?
P C11 1.7968(17) . ?
P C21 1.8027(16) . ?
N P 1.5658(6) 2_655 ?
C11 C12 1.393(2) . ?
C11 C16 1.402(2) . ?
C12 C13 1.393(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.383(2) . ?
C21 C26 1.392(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.391(2) . ?
C23 C24 1.382(2) . ?
C24 C25 1.385(2) . ?
C25 C26 1.390(2) . ?
C31 C32 1.392(2) . ?
C31 C36 1.400(2) . ?
C32 C33 1.388(2) . ?
C33 C34 1.390(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.390(2) . ?
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
C7 H7 Au 0.95 2.96 3.8054(18) 148.5 5_566
C34 H34 Au 0.95 2.86 3.6222(18) 138.1 .
