#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006089.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_7006089
loop_
_publ_author_name
'Stander, Elzet'
'Esterhuysen, Catharine'
'McKenzie, Jean M.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Reaction and subsequent transformation of anionic acetylide-carbene
 complexes using the Ph3PAu+ fragment.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5684
_journal_page_last               5691
_journal_paper_doi               10.1039/b708915e
_journal_year                    2007
_chemical_formula_moiety         'C28 H21 Au Cr N O5 P, C H2 Cl2'
_chemical_formula_sum            'C29 H23 Au Cl2 Cr N O5 P'
_chemical_formula_weight         816.32
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.924(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.108(3)
_cell_length_b                   12.840(2)
_cell_length_c                   16.159(3)
_cell_measurement_reflns_used    8870
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     3005.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-Seed (Barbour, 2001; Atwood and Barbour, 2003)
;
_computing_publication_material
;
X-Seed
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.027
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30199
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.506
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.32
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.020
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+1.5502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.045
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                6152
_reflns_number_total             6570
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b708915e.txt
_cod_data_source_block           Complex_2a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006089
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 0.860975(5) 0.946097(6) 0.233632(5) 0.01565(3) Uani 1 1 d . . .
C11A C 0.65927(15) 0.89963(17) 0.24775(14) 0.0165(4) Uani 1 1 d . . .
C11C C 0.79681(14) 0.73664(16) 0.32002(14) 0.0157(4) Uani 1 1 d . . .
C11B C 0.69263(14) 0.76203(16) 0.12240(14) 0.0161(4) Uani 1 1 d . . .
C12B C 0.70527(16) 0.79203(18) 0.04595(16) 0.0219(5) Uani 1 1 d . . .
H12B H 0.7440 0.8495 0.0502 0.026 Uiso 1 1 calc R . .
C16B C 0.63581(16) 0.67710(18) 0.11537(15) 0.0206(5) Uani 1 1 d . . .
H16B H 0.6273 0.6555 0.1674 0.025 Uiso 1 1 calc R . .
C13B C 0.66122(17) 0.7380(2) -0.03687(16) 0.0272(5) Uani 1 1 d . . .
H13B H 0.6699 0.7585 -0.0890 0.033 Uiso 1 1 calc R . .
C14B C 0.60461(16) 0.65407(19) -0.04283(16) 0.0254(5) Uani 1 1 d . . .
H14B H 0.5746 0.6170 -0.0991 0.030 Uiso 1 1 calc R . .
C12A C 0.56507(15) 0.88249(18) 0.19495(16) 0.0207(5) Uani 1 1 d . . .
H12A H 0.5446 0.8330 0.1463 0.025 Uiso 1 1 calc R . .
C16A C 0.68819(16) 0.97327(18) 0.31869(16) 0.0223(5) Uani 1 1 d . . .
H16A H 0.7522 0.9854 0.3548 0.027 Uiso 1 1 calc R . .
C13C C 0.78245(17) 0.61699(18) 0.42813(16) 0.0246(5) Uani 1 1 d . . .
H13C H 0.7463 0.5860 0.4547 0.030 Uiso 1 1 calc R . .
C12C C 0.74406(16) 0.69220(18) 0.35951(15) 0.0210(5) Uani 1 1 d . . .
H12C H 0.6817 0.7131 0.3397 0.025 Uiso 1 1 calc R . .
C14C C 0.87371(18) 0.58786(19) 0.45721(17) 0.0287(6) Uani 1 1 d . . .
H14C H 0.9002 0.5370 0.5043 0.034 Uiso 1 1 calc R . .
C15A C 0.62410(18) 1.02851(19) 0.33658(18) 0.0270(5) Uani 1 1 d . . .
H15A H 0.6441 1.0786 0.3847 0.032 Uiso 1 1 calc R . .
C15B C 0.59176(16) 0.62427(18) 0.03277(16) 0.0242(5) Uani 1 1 d . . .
H15B H 0.5525 0.5672 0.0281 0.029 Uiso 1 1 calc R . .
C16C C 0.88819(16) 0.70643(18) 0.34977(16) 0.0232(5) Uani 1 1 d . . .
H16C H 0.9246 0.7367 0.3231 0.028 Uiso 1 1 calc R . .
C15C C 0.92627(17) 0.6319(2) 0.41855(18) 0.0302(6) Uani 1 1 d . . .
H15C H 0.9888 0.6114 0.4389 0.036 Uiso 1 1 calc R . .
C13A C 0.50132(17) 0.93822(19) 0.21388(18) 0.0255(5) Uani 1 1 d . . .
H13A H 0.4372 0.9263 0.1781 0.031 Uiso 1 1 calc R . .
C14A C 0.53010(17) 1.0106(2) 0.28392(18) 0.0273(5) Uani 1 1 d . . .
H14A H 0.4860 1.0483 0.2962 0.033 Uiso 1 1 calc R . .
N1 N 1.06467(12) 1.23766(15) 0.17070(13) 0.0194(4) Uani 1 1 d . . .
C4 C 0.96869(16) 1.25258(19) 0.10036(16) 0.0231(5) Uani 1 1 d . . .
H4A H 0.9342 1.1875 0.0922 0.035 Uiso 1 1 calc R . .
H4B H 0.9688 1.2725 0.0419 0.035 Uiso 1 1 calc R . .
H4C H 0.9393 1.3076 0.1203 0.035 Uiso 1 1 calc R . .
C5 C 1.12896(17) 1.31151(18) 0.16079(17) 0.0253(5) Uani 1 1 d . . .
H5A H 1.1901 1.3036 0.2127 0.038 Uiso 1 1 calc R . .
H5B H 1.1067 1.3827 0.1599 0.038 Uiso 1 1 calc R . .
H5C H 1.1332 1.2977 0.1031 0.038 Uiso 1 1 calc R . .
Cl1 Cl 1.10995(4) 1.07518(5) 0.01357(4) 0.03057(14) Uani 1 1 d . . .
C17 C 1.01097(16) 1.11820(18) -0.08406(16) 0.0243(5) Uani 1 1 d . . .
H17A H 1.0006 1.0724 -0.1370 0.029 Uiso 1 1 calc R . .
H17B H 0.9563 1.1129 -0.0714 0.029 Uiso 1 1 calc R . .
Cl2 Cl 1.02300(5) 1.24737(6) -0.11272(5) 0.04459(18) Uani 1 1 d . . .
C9 C 1.26265(16) 1.25841(19) 0.37477(16) 0.0233(5) Uani 1 1 d . . .
O4 O 1.28979(13) 1.34067(14) 0.39891(13) 0.0337(4) Uani 1 1 d . . .
C6 C 1.18234(15) 0.98093(19) 0.30247(15) 0.0186(4) Uani 1 1 d . . .
C8 C 1.33193(17) 1.06614(18) 0.42639(16) 0.0224(5) Uani 1 1 d . . .
C7 C 1.16664(15) 1.11954(18) 0.42228(16) 0.0214(5) Uani 1 1 d . . .
C10 C 1.27281(16) 1.1188(2) 0.25282(16) 0.0245(5) Uani 1 1 d . . .
O3 O 1.40027(12) 1.03012(15) 0.47864(12) 0.0319(4) Uani 1 1 d . . .
O5 O 1.30714(13) 1.11381(16) 0.20416(13) 0.0356(4) Uani 1 1 d . . .
P1 P 0.74971(4) 0.83380(4) 0.22919(4) 0.01494(11) Uani 1 1 d . . .
Cr1 Cr 1.22088(2) 1.12038(3) 0.33768(2) 0.01724(8) Uani 1 1 d . . .
C3 C 0.95868(16) 1.04407(16) 0.23838(16) 0.0176(4) Uani 1 1 d . . .
C2 C 1.01539(15) 1.10399(17) 0.23424(14) 0.0173(4) Uani 1 1 d . . .
C1 C 1.08957(15) 1.16588(17) 0.23532(15) 0.0168(4) Uani 1 1 d . . .
O1 O 1.16226(12) 0.89573(14) 0.28191(12) 0.0250(4) Uani 1 1 d . . .
O2 O 1.13485(12) 1.11941(15) 0.47322(12) 0.0301(4) 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'
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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
C3 Au1 P1 179.63(7) . . ?
C12A C11A C16A 119.4(2) . . ?
C12A C11A P1 124.13(17) . . ?
C16A C11A P1 116.44(17) . . ?
C12C C11C C16C 119.7(2) . . ?
C12C C11C P1 121.95(16) . . ?
C16C C11C P1 118.39(17) . . ?
C12B C11B C16B 119.3(2) . . ?
C12B C11B P1 119.63(17) . . ?
C16B C11B P1 121.08(17) . . ?
C11B C12B C13B 120.2(2) . . ?
C11B C12B H12B 119.9 . . ?
C13B C12B H12B 119.9 . . ?
C15B C16B C11B 120.2(2) . . ?
C15B C16B H16B 119.9 . . ?
C11B C16B H16B 119.9 . . ?
C14B C13B C12B 119.8(2) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C15B C14B C13B 120.2(2) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C13A C12A C11A 119.6(2) . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C15A C16A C11A 120.4(2) . . ?
C15A C16A H16A 119.8 . . ?
C11A C16A H16A 119.8 . . ?
C14C C13C C12C 119.5(2) . . ?
C14C C13C H13C 120.2 . . ?
C12C C13C H13C 120.2 . . ?
C11C C12C C13C 120.1(2) . . ?
C11C C12C H12C 119.9 . . ?
C13C C12C H12C 119.9 . . ?
C15C C14C C13C 120.5(2) . . ?
C15C C14C H14C 119.7 . . ?
C13C C14C H14C 119.7 . . ?
C16A C15A C14A 119.9(2) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C14B C15B C16B 120.4(2) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C15C C16C C11C 120.0(2) . . ?
C15C C16C H16C 120.0 . . ?
C11C C16C H16C 120.0 . . ?
C14C C15C C16C 120.2(2) . . ?
C14C C15C H15C 119.9 . . ?
C16C C15C H15C 119.9 . . ?
C14A C13A C12A 120.8(2) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C13A C14A C15A 119.9(2) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C1 N1 C5 123.73(19) . . ?
C1 N1 C4 123.67(19) . . ?
C5 N1 C4 112.60(18) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl2 C17 Cl1 111.68(13) . . ?
Cl2 C17 H17A 109.3 . . ?
Cl1 C17 H17A 109.3 . . ?
Cl2 C17 H17B 109.3 . . ?
Cl1 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
O4 C9 Cr1 178.3(2) . . ?
O1 C6 Cr1 177.54(19) . . ?
O3 C8 Cr1 177.5(2) . . ?
O2 C7 Cr1 179.5(2) . . ?
O5 C10 Cr1 176.4(2) . . ?
C11B P1 C11A 106.49(10) . . ?
C11B P1 C11C 106.16(10) . . ?
C11A P1 C11C 105.49(10) . . ?
C11B P1 Au1 114.62(7) . . ?
C11A P1 Au1 112.13(7) . . ?
C11C P1 Au1 111.34(7) . . ?
C8 Cr1 C10 88.51(10) . . ?
C8 Cr1 C9 91.00(10) . . ?
C10 Cr1 C9 91.75(11) . . ?
C8 Cr1 C6 87.50(10) . . ?
C10 Cr1 C6 87.90(10) . . ?
C9 Cr1 C6 178.47(10) . . ?
C8 Cr1 C7 91.87(10) . . ?
C10 Cr1 C7 178.80(10) . . ?
C9 Cr1 C7 89.38(10) . . ?
C6 Cr1 C7 90.98(10) . . ?
C8 Cr1 C1 174.05(9) . . ?
C10 Cr1 C1 92.51(9) . . ?
C9 Cr1 C1 94.82(9) . . ?
C6 Cr1 C1 86.68(9) . . ?
C7 Cr1 C1 87.00(9) . . ?
C2 C3 Au1 175.2(2) . . ?
C3 C2 C1 173.6(2) . . ?
N1 C1 C2 114.61(19) . . ?
N1 C1 Cr1 131.75(16) . . ?
C2 C1 Cr1 113.58(15) . . ?
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 C3 1.990(2) . ?
Au1 P1 2.2768(6) . ?
C11A C12A 1.395(3) . ?
C11A C16A 1.399(3) . ?
C11A P1 1.819(2) . ?
C11C C12C 1.389(3) . ?
C11C C16C 1.389(3) . ?
C11C P1 1.820(2) . ?
C11B C12B 1.391(3) . ?
C11B C16B 1.396(3) . ?
C11B P1 1.812(2) . ?
C12B C13B 1.395(3) . ?
C12B H12B 0.9500 . ?
C16B C15B 1.385(3) . ?
C16B H16B 0.9500 . ?
C13B C14B 1.387(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.379(3) . ?
C14B H14B 0.9500 . ?
C12A C13A 1.391(3) . ?
C12A H12A 0.9500 . ?
C16A C15A 1.383(3) . ?
C16A H16A 0.9500 . ?
C13C C14C 1.385(4) . ?
C13C C12C 1.395(3) . ?
C13C H13C 0.9500 . ?
C12C H12C 0.9500 . ?
C14C C15C 1.375(4) . ?
C14C H14C 0.9500 . ?
C15A C14A 1.394(4) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16C C15C 1.389(3) . ?
C16C H16C 0.9500 . ?
C15C H15C 0.9500 . ?
C13A C14A 1.379(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N1 C1 1.317(3) . ?
N1 C5 1.464(3) . ?
N1 C4 1.477(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Cl1 C17 1.771(2) . ?
C17 Cl2 1.755(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C9 O4 1.144(3) . ?
C9 Cr1 1.897(2) . ?
C6 O1 1.148(3) . ?
C6 Cr1 1.899(2) . ?
C8 O3 1.151(3) . ?
C8 Cr1 1.870(2) . ?
C7 O2 1.144(3) . ?
C7 Cr1 1.918(2) . ?
C10 O5 1.144(3) . ?
C10 Cr1 1.893(3) . ?
Cr1 C1 2.120(2) . ?
C3 C2 1.218(3) . ?
C2 C1 1.429(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 C1 C2 C3 -17(2) . . . . ?
