#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:09:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178682 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/93/4079308.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_4079308
loop_
_publ_author_name
'Smith, Dan A.'
'Roşca, Dragoş-Adrian'
'Bochmann, Manfred'
_publ_section_title
;
 Selective Au--C Cleavage in (C∧N∧C)Au(III) Aryl and Alkyl
 Pincer Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5998
_journal_paper_doi               10.1021/om300666j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C27 H32 Au N'
_chemical_formula_sum            'C27 H32 Au N'
_chemical_formula_weight         567.50
_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                79.87(3)
_cell_angle_beta                 78.42(3)
_cell_angle_gamma                84.22(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1567(14)
_cell_length_b                   10.841(2)
_cell_length_c                   15.938(3)
_cell_measurement_reflns_used    5582
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.8225
_cell_measurement_theta_min      3.3679
_cell_volume                     1189.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    6.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         4.419
_refine_diff_density_min         -3.096
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+4.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                4507
_reflns_number_total             5342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300666j_si_002.cif
_cod_data_source_block           (Ph2Py)AuEt
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1189.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079308
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
Au1 Au 0.83381(4) 0.18855(3) 0.46856(2) 0.02252(12) Uani 1 1 d .
N1 N 0.7482(8) 0.0087(6) 0.5031(5) 0.0244(15) Uani 1 1 d .
C1 C 0.9208(11) 0.3672(8) 0.4357(5) 0.0234(17) Uani 1 1 d .
H1A H 0.9836 0.3849 0.4804 0.028 Uiso 1 1 calc R
H1B H 1.0137 0.3731 0.3819 0.028 Uiso 1 1 calc R
C5 C 0.6861(12) 0.2543(9) 0.7432(5) 0.031(2) Uani 1 1 d .
C19 C 0.8776(11) 0.1360(9) 0.3467(6) 0.0284(19) Uani 1 1 d .
C17 C 0.9595(12) 0.1511(9) 0.1878(6) 0.032(2) Uani 1 1 d .
C10 C 0.6259(12) -0.1565(9) 0.6119(6) 0.033(2) Uani 1 1 d .
H10 H 0.5860 -0.1911 0.6697 0.039 Uiso 1 1 calc R
C15 C 0.8501(12) -0.0441(9) 0.2769(6) 0.035(2) Uani 1 1 d .
H15 H 0.8195 -0.1264 0.2804 0.041 Uiso 1 1 calc R
C12 C 0.6979(12) -0.1818(8) 0.4620(6) 0.032(2) Uani 1 1 d .
H12 H 0.7052 -0.2331 0.4203 0.038 Uiso 1 1 calc R
C3 C 0.7555(11) 0.1833(9) 0.6028(5) 0.0257(18) Uani 1 1 d .
C9 C 0.6854(10) -0.0315(9) 0.5883(6) 0.0288(19) Uani 1 1 d .
C16 C 0.9156(13) 0.0286(9) 0.1958(6) 0.036(2) Uani 1 1 d .
H16 H 0.9296 -0.0075 0.1460 0.043 Uiso 1 1 calc R
C4 C 0.7533(11) 0.2742(9) 0.6521(5) 0.0280(19) Uani 1 1 d .
H4 H 0.7972 0.3519 0.6252 0.034 Uiso 1 1 calc R
C6 C 0.6197(13) 0.1360(10) 0.7809(6) 0.038(2) Uani 1 1 d .
H6 H 0.5736 0.1204 0.8404 0.045 Uiso 1 1 calc R
C18 C 0.9413(12) 0.2032(9) 0.2637(6) 0.0295(19) Uani 1 1 d .
H18 H 0.9727 0.2857 0.2590 0.035 Uiso 1 1 calc R
C7 C 0.6204(12) 0.0434(10) 0.7332(6) 0.036(2) Uani 1 1 d .
H7 H 0.5761 -0.0341 0.7603 0.043 Uiso 1 1 calc R
C11 C 0.6298(13) -0.2240(9) 0.5459(6) 0.036(2) Uani 1 1 d .
H11 H 0.5825 -0.3033 0.5603 0.043 Uiso 1 1 calc R
C13 C 0.7585(11) -0.0583(8) 0.4380(6) 0.0278(19) Uani 1 1 d .
C14 C 0.8318(11) 0.0092(8) 0.3519(5) 0.0266(18) Uani 1 1 d .
C2 C 0.7566(14) 0.4656(9) 0.4245(7) 0.045(3) Uani 1 1 d .
H2A H 0.7087 0.4580 0.3737 0.067 Uiso 1 1 calc R
H2B H 0.8013 0.5479 0.4183 0.067 Uiso 1 1 calc R
H2C H 0.6562 0.4529 0.4745 0.067 Uiso 1 1 calc R
C22 C 0.5950(17) 0.4841(12) 0.7550(7) 0.055(3) Uani 1 1 d .
H22A H 0.4638 0.4726 0.7548 0.083 Uiso 1 1 calc R
H22B H 0.6608 0.5083 0.6966 0.083 Uiso 1 1 calc R
H22C H 0.6008 0.5486 0.7885 0.083 Uiso 1 1 calc R
C8 C 0.6885(11) 0.0648(9) 0.6426(5) 0.0270(19) Uani 1 1 d .
C20 C 0.6901(14) 0.3607(11) 0.7952(6) 0.041(2) Uani 1 1 d .
C24 C 1.0261(16) 0.2345(11) 0.0988(6) 0.045(3) Uani 1 1 d .
C23 C 0.9047(15) 0.3812(12) 0.7946(7) 0.051(3) Uani 1 1 d .
H23A H 0.9114 0.4573 0.8166 0.076 Uiso 1 1 calc R
H23B H 0.9757 0.3874 0.7363 0.076 Uiso 1 1 calc R
H23C H 0.9580 0.3115 0.8305 0.076 Uiso 1 1 calc R
C25 C 0.8722(19) 0.3419(12) 0.0855(7) 0.061(3) Uani 1 1 d .
H25A H 0.9005 0.3861 0.0272 0.091 Uiso 1 1 calc R
H25B H 0.8707 0.3988 0.1255 0.091 Uiso 1 1 calc R
H25C H 0.7494 0.3080 0.0954 0.091 Uiso 1 1 calc R
C21 C 0.5925(18) 0.3286(14) 0.8901(7) 0.063(4) Uani 1 1 d .
H21A H 0.4596 0.3179 0.8931 0.095 Uiso 1 1 calc R
H21B H 0.6042 0.3956 0.9205 0.095 Uiso 1 1 calc R
H21C H 0.6522 0.2522 0.9163 0.095 Uiso 1 1 calc R
C27 C 1.2200(17) 0.2852(12) 0.0981(7) 0.058(3) Uani 1 1 d .
H27A H 1.3157 0.2167 0.1011 0.087 Uiso 1 1 calc R
H27B H 1.2097 0.3275 0.1471 0.087 Uiso 1 1 calc R
H27C H 1.2555 0.3431 0.0456 0.087 Uiso 1 1 calc R
C26 C 1.054(2) 0.1588(14) 0.0236(7) 0.069(4) Uani 1 1 d .
H26A H 0.9352 0.1248 0.0230 0.104 Uiso 1 1 calc R
H26B H 1.1498 0.0914 0.0313 0.104 Uiso 1 1 calc R
H26C H 1.0932 0.2128 -0.0303 0.104 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'
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
C1 Au1 N1 179.2(3)
C1 Au1 C19 100.2(3)
N1 Au1 C19 80.4(3)
C1 Au1 C3 98.5(3)
N1 Au1 C3 80.8(3)
C19 Au1 C3 161.2(4)
C9 N1 C13 126.1(8)
C9 N1 Au1 117.2(6)
C13 N1 Au1 116.7(6)
C2 C1 Au1 112.9(6)
C6 C5 C4 116.9(9)
C6 C5 C20 123.6(8)
C4 C5 C20 119.5(9)
C18 C19 C14 117.4(8)
C18 C19 Au1 131.1(7)
C14 C19 Au1 111.5(6)
C16 C17 C18 118.1(8)
C16 C17 C24 123.2(9)
C18 C17 C24 118.7(9)
C11 C10 C9 117.5(8)
C14 C15 C16 119.0(9)
C11 C12 C13 119.1(9)
C4 C3 C8 119.6(8)
C4 C3 Au1 130.4(7)
C8 C3 Au1 109.9(6)
N1 C9 C10 116.9(9)
N1 C9 C8 112.9(8)
C10 C9 C8 130.2(8)
C17 C16 C15 122.3(9)
C3 C4 C5 122.2(9)
C7 C6 C5 122.1(8)
C17 C18 C19 122.6(9)
C6 C7 C8 120.2(9)
C12 C11 C10 123.8(9)
N1 C13 C12 116.6(8)
N1 C13 C14 114.2(8)
C12 C13 C14 129.2(9)
C15 C14 C19 120.5(8)
C15 C14 C13 122.4(8)
C19 C14 C13 117.0(8)
C3 C8 C7 119.0(9)
C3 C8 C9 119.2(8)
C7 C8 C9 121.8(8)
C21 C20 C22 108.7(9)
C21 C20 C5 112.4(10)
C22 C20 C5 111.5(8)
C21 C20 C23 107.1(9)
C22 C20 C23 108.7(9)
C5 C20 C23 108.2(8)
C25 C24 C26 108.8(9)
C25 C24 C27 111.4(10)
C26 C24 C27 107.6(9)
C25 C24 C17 108.4(8)
C26 C24 C17 111.4(9)
C27 C24 C17 109.3(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 2.042(8)
Au1 N1 2.051(7)
Au1 C19 2.075(9)
Au1 C3 2.092(8)
N1 C9 1.350(11)
N1 C13 1.355(12)
C1 C2 1.521(12)
C5 C6 1.403(14)
C5 C4 1.421(12)
C5 C20 1.540(15)
C19 C18 1.405(12)
C19 C14 1.430(13)
C17 C16 1.374(14)
C17 C18 1.400(13)
C17 C24 1.556(13)
C10 C11 1.378(14)
C10 C9 1.426(13)
C15 C14 1.395(13)
C15 C16 1.409(13)
C12 C11 1.343(13)
C12 C13 1.414(12)
C3 C4 1.361(13)
C3 C8 1.413(12)
C9 C8 1.472(13)
C6 C7 1.360(15)
C7 C8 1.414(12)
C13 C14 1.458(12)
C22 C20 1.534(15)
C20 C21 1.528(13)
C20 C23 1.572(14)
C24 C25 1.537(16)
C24 C26 1.539(16)
C24 C27 1.540(16)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 1.000 37 6 ' '
