#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308160.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_4308160
loop_
_publ_author_name
'Jenni Meiners'
'Jost-Steffen Herrmann'
'Peter W. Roesky'
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universität Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
Three-Coordinated Aminotroponiminate and Aminotroponate Complexes of Gold(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4599
_journal_page_last               4604
_journal_paper_doi               10.1021/ic0701662
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C31 H34 Au N2 P'
_chemical_formula_weight         662.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.771(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3624(7)
_cell_length_b                   10.3495(4)
_cell_length_c                   19.4897(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2773.8(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35534
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    5.383
_exptl_absorpt_correction_T_max  0.4195
_exptl_absorpt_correction_T_min  0.2738
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.639
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0329
_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)+(0.0428P)²+0.3931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                5872
_reflns_number_total             7466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701662-file001_1.cif
_cod_data_source_block           1
_cod_database_code               4308160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.3241(3) 0.1729(4) 0.6374(2) 0.0320(7) Uani 1 1 d . . .
C2 C 0.3282(3) 0.1103(5) 0.7034(2) 0.0450(10) Uani 1 1 d . . .
H2 H 0.3076 0.1632 0.7361 0.054 Uiso 1 1 calc R . .
C3 C 0.3563(4) -0.0127(5) 0.7289(3) 0.0526(12) Uani 1 1 d . . .
H3 H 0.3494 -0.0305 0.7750 0.063 Uiso 1 1 calc R . .
C4 C 0.3928(4) -0.1136(4) 0.6983(3) 0.0546(12) Uani 1 1 d . . .
H4 H 0.4125 -0.1892 0.7264 0.065 Uiso 1 1 calc R . .
C5 C 0.4027(4) -0.1127(4) 0.6307(3) 0.0546(12) Uani 1 1 d . . .
H5 H 0.4347 -0.1864 0.6191 0.065 Uiso 1 1 calc R . .
C6 C 0.3741(4) -0.0230(4) 0.5766(3) 0.0485(10) Uani 1 1 d . . .
H6 H 0.3871 -0.0485 0.5334 0.058 Uiso 1 1 calc R . .
C7 C 0.3286(3) 0.1011(3) 0.5721(2) 0.0314(7) Uani 1 1 d . . .
C8 C 0.3137(3) 0.3859(4) 0.6884(2) 0.0388(8) Uani 1 1 d . . .
H8 H 0.3498 0.3413 0.7338 0.047 Uiso 1 1 calc R . .
C9 C 0.3683(4) 0.5074(5) 0.6812(3) 0.0549(12) Uani 1 1 d . . .
H9A H 0.4357 0.4856 0.6840 0.082 Uiso 1 1 calc R . .
H9B H 0.3676 0.5673 0.7200 0.082 Uiso 1 1 calc R . .
H9C H 0.3372 0.5483 0.6349 0.082 Uiso 1 1 calc R . .
C10 C 0.2118(4) 0.4142(6) 0.6913(3) 0.0560(12) Uani 1 1 d . . .
H10A H 0.1748 0.4556 0.6465 0.084 Uiso 1 1 calc R . .
H10B H 0.2145 0.4720 0.7317 0.084 Uiso 1 1 calc R . .
H10C H 0.1798 0.3332 0.6976 0.084 Uiso 1 1 calc R . .
C11 C 0.2922(3) 0.1065(4) 0.4422(2) 0.0434(10) Uani 1 1 d . . .
H11 H 0.3234 0.0193 0.4505 0.052 Uiso 1 1 calc R . .
C12 C 0.1915(5) 0.0903(7) 0.4006(5) 0.088(2) Uiso 1 1 d . . .
H12A H 0.1558 0.0468 0.4299 0.132 Uiso 1 1 calc R . .
H12B H 0.1883 0.0379 0.3581 0.132 Uiso 1 1 calc R . .
H12C H 0.1624 0.1752 0.3858 0.132 Uiso 1 1 calc R . .
C13 C 0.3474(7) 0.1883(10) 0.4047(6) 0.114(3) Uiso 1 1 d . . .
H13A H 0.3597 0.1392 0.3652 0.172 Uiso 1 1 calc R . .
H13B H 0.4095 0.2137 0.4385 0.172 Uiso 1 1 calc R . .
H13C H 0.3095 0.2657 0.3857 0.172 Uiso 1 1 calc R . .
C14 C 0.1154(3) 0.4758(4) 0.3586(2) 0.0322(7) Uani 1 1 d . . .
C15 C 0.0365(3) 0.3978(4) 0.3599(3) 0.0455(10) Uani 1 1 d . . .
H15 H 0.0225 0.3824 0.4039 0.055 Uiso 1 1 calc R . .
C16 C -0.0210(4) 0.3428(5) 0.2975(3) 0.0541(12) Uani 1 1 d . . .
H16 H -0.0746 0.2902 0.2989 0.065 Uiso 1 1 calc R . .
C17 C -0.0017(4) 0.3633(5) 0.2334(3) 0.0597(13) Uani 1 1 d . . .
H17 H -0.0410 0.3239 0.1908 0.072 Uiso 1 1 calc R . .
C18 C 0.0752(4) 0.4415(6) 0.2313(3) 0.0632(14) Uani 1 1 d . . .
H18 H 0.0884 0.4569 0.1870 0.076 Uiso 1 1 calc R . .
C19 C 0.1338(3) 0.4983(5) 0.2938(3) 0.0476(10) Uani 1 1 d . . .
H19 H 0.1864 0.5524 0.2918 0.057 Uiso 1 1 calc R . .
C20 C 0.2889(2) 0.6258(4) 0.4194(2) 0.0310(7) Uani 1 1 d . . .
C21 C 0.3842(3) 0.5808(5) 0.4362(3) 0.0444(10) Uani 1 1 d . . .
H21 H 0.4011 0.5015 0.4613 0.053 Uiso 1 1 calc R . .
C22 C 0.4545(3) 0.6508(6) 0.4165(3) 0.0552(13) Uani 1 1 d . . .
H22 H 0.5195 0.6197 0.4285 0.066 Uiso 1 1 calc R . .
C23 C 0.4311(3) 0.7649(5) 0.3796(3) 0.0504(11) Uani 1 1 d . . .
H23 H 0.4797 0.8125 0.3663 0.060 Uiso 1 1 calc R . .
C24 C 0.3372(4) 0.8101(4) 0.3621(3) 0.0469(10) Uani 1 1 d . . .
H24 H 0.3205 0.8881 0.3357 0.056 Uiso 1 1 calc R . .
C25 C 0.2669(3) 0.7415(4) 0.3830(3) 0.0412(9) Uani 1 1 d . . .
H25 H 0.2026 0.7746 0.3721 0.049 Uiso 1 1 calc R . .
C26 C 0.1281(3) 0.6575(3) 0.4750(2) 0.0326(8) Uani 1 1 d . . .
C27 C 0.0296(3) 0.6820(4) 0.4434(3) 0.0397(9) Uani 1 1 d . . .
H27 H -0.0056 0.6340 0.4026 0.048 Uiso 1 1 calc R . .
C28 C -0.0171(3) 0.7773(5) 0.4719(3) 0.0520(12) Uani 1 1 d . . .
H28 H -0.0842 0.7939 0.4505 0.062 Uiso 1 1 calc R . .
C29 C 0.0334(4) 0.8471(4) 0.5306(3) 0.0540(13) Uani 1 1 d . . .
H29 H 0.0008 0.9114 0.5498 0.065 Uiso 1 1 calc R . .
C30 C 0.1310(4) 0.8248(5) 0.5619(3) 0.0541(12) Uani 1 1 d . . .
H30 H 0.1663 0.8749 0.6017 0.065 Uiso 1 1 calc R . .
C31 C 0.1772(3) 0.7280(5) 0.5344(3) 0.0476(10) Uani 1 1 d . . .
H31 H 0.2439 0.7102 0.5571 0.057 Uiso 1 1 calc R . .
N1 N 0.3105(2) 0.2991(3) 0.62796(18) 0.0327(6) Uani 1 1 d . . .
N2 N 0.2964(3) 0.1642(3) 0.5126(2) 0.0394(8) Uani 1 1 d . . .
P P 0.19603(6) 0.53234(9) 0.44385(5) 0.02887(18) Uani 1 1 d . . .
Au Au 0.255859(9) 0.374055(14) 0.519307(7) 0.03208(5) Uani 1 1 d . . .
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
N1 C1 C2 122.6(4) . . ?
N1 C1 C7 114.5(3) . . ?
C2 C1 C7 122.8(4) . . ?
C3 C2 C1 132.3(5) . . ?
C4 C3 C2 130.5(5) . . ?
C5 C4 C3 124.8(4) . . ?
C4 C5 C6 130.7(5) . . ?
C5 C6 C7 133.0(5) . . ?
N2 C7 C6 123.1(4) . . ?
N2 C7 C1 114.8(3) . . ?
C6 C7 C1 121.8(4) . . ?
N1 C8 C9 109.4(3) . . ?
N1 C8 C10 110.0(4) . . ?
C9 C8 C10 112.2(4) . . ?
C12 C11 N2 109.4(5) . . ?
C12 C11 C13 112.3(6) . . ?
N2 C11 C13 109.9(5) . . ?
C19 C14 C15 118.9(4) . . ?
C19 C14 P 122.6(3) . . ?
C15 C14 P 118.3(3) . . ?
C16 C15 C14 120.3(5) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C18 119.3(5) . . ?
C17 C18 C19 120.6(5) . . ?
C14 C19 C18 120.1(5) . . ?
C25 C20 C21 118.4(4) . . ?
C25 C20 P 121.2(3) . . ?
C21 C20 P 120.4(3) . . ?
C22 C21 C20 120.4(4) . . ?
C23 C22 C21 120.5(4) . . ?
C22 C23 C24 119.9(4) . . ?
C23 C24 C25 119.8(4) . . ?
C20 C25 C24 121.1(4) . . ?
C31 C26 C27 119.0(4) . . ?
C31 C26 P 117.5(3) . . ?
C27 C26 P 123.6(3) . . ?
C26 C27 C28 119.6(5) . . ?
C29 C28 C27 120.5(4) . . ?
C28 C29 C30 120.4(4) . . ?
C29 C30 C31 119.3(5) . . ?
C26 C31 C30 121.2(4) . . ?
C1 N1 C8 121.4(3) . . ?
C1 N1 Au 118.9(3) . . ?
C8 N1 Au 118.7(2) . . ?
C7 N2 C11 122.4(3) . . ?
C7 N2 Au 117.7(3) . . ?
C11 N2 Au 119.8(3) . . ?
C20 P C14 104.65(17) . . ?
C20 P C26 102.27(17) . . ?
C14 P C26 105.66(18) . . ?
C20 P Au 113.31(13) . . ?
C14 P Au 113.08(13) . . ?
C26 P Au 116.61(13) . . ?
N1 Au P 151.10(9) . . ?
N1 Au N2 71.79(13) . . ?
P Au N2 137.11(10) . . ?
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
C1 N1 1.325(5) . ?
C1 C2 1.427(6) . ?
C1 C7 1.491(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.378(7) . ?
C4 C5 1.366(8) . ?
C5 C6 1.377(7) . ?
C6 C7 1.432(5) . ?
C7 N2 1.295(5) . ?
C8 N1 1.471(5) . ?
C8 C9 1.510(7) . ?
C8 C10 1.511(6) . ?
C11 C12 1.448(9) . ?
C11 N2 1.483(5) . ?
C11 C13 1.488(10) . ?
C14 C19 1.384(6) . ?
C14 C15 1.397(5) . ?
C14 P 1.825(4) . ?
C15 C16 1.381(7) . ?
C16 C17 1.372(8) . ?
C17 C18 1.380(8) . ?
C18 C19 1.394(7) . ?
C20 C25 1.381(6) . ?
C20 C21 1.392(5) . ?
C20 P 1.819(4) . ?
C21 C22 1.385(6) . ?
C22 C23 1.372(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.389(6) . ?
C26 C31 1.378(6) . ?
C26 C27 1.394(5) . ?
C26 P 1.828(4) . ?
C27 C28 1.395(6) . ?
C28 C29 1.370(8) . ?
C29 C30 1.377(8) . ?
C30 C31 1.391(6) . ?
N1 Au 2.178(3) . ?
N2 Au 2.262(3) . ?
P Au 2.2036(10) . ?
