#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:57:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178731 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/42/4084217.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_4084217
loop_
_publ_author_name
'Johnson, Miles W.'
'DiPasquale, Antonio G.'
'Bergman, Robert G.'
'Toste, F. Dean'
_publ_section_title
;
 Synthesis of Stable Gold(III) Pincer Complexes with Anionic Heteroatom
 Donors.
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4169
_journal_page_last               4172
_journal_paper_doi               10.1021/om500663m
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C27 H29 Au Cl5 N3 O2'
_chemical_formula_weight         801.75
_chemical_name_common            MWJ-V-158
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3623(9)
_cell_length_b                   11.9116(8)
_cell_length_c                   17.6194(11)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.50
_cell_volume                     3014.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39192
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.353
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.420
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+31.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2759
_reflns_number_total             2896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500663m_si_002.cif
_cod_data_source_block           cpd6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4084216--4084222.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4084217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C2 C 0.1587(5) 0.2500 0.2737(4) 0.037(2) Uani 1 2 d S
H19 H 0.1813 0.2500 0.2231 0.045 Uiso 1 2 calc SR
C3 C 0.0631(5) 0.2500 0.2886(4) 0.036(2) Uani 1 2 d S
H20 H 0.0203 0.2500 0.2475 0.043 Uiso 1 2 calc SR
C4 C 0.0298(5) 0.2500 0.3620(4) 0.0262(17) Uani 1 2 d S
H21 H -0.0352 0.2500 0.3718 0.031 Uiso 1 2 calc SR
C6 C 0.0732(4) 0.2500 0.5053(4) 0.0176(14) Uani 1 2 d S
C7 C 0.3240(5) 0.2500 0.3311(4) 0.0274(18) Uani 1 2 d S
C8 C 0.1450(4) 0.2500 0.6288(4) 0.0174(14) Uani 1 2 d S
C9 C 0.1445(4) 0.1480(5) 0.6678(3) 0.0293(12) Uani 1 1 d .
C10 C 0.1408(4) 0.1491(5) 0.7467(3) 0.0296(12) Uani 1 1 d .
H10 H 0.1400 0.0800 0.7736 0.036 Uiso 1 1 calc R
C11 C 0.1384(4) 0.2500 0.7871(4) 0.0193(15) Uani 1 2 d S
C12 C 0.1504(7) 0.0395(6) 0.6257(4) 0.073(3) Uani 1 1 d .
H22A H 0.1469 -0.0230 0.6617 0.110 Uiso 1 1 calc R
H22B H 0.2097 0.0359 0.5981 0.110 Uiso 1 1 calc R
H22C H 0.0987 0.0343 0.5896 0.110 Uiso 1 1 calc R
C13 C 0.1338(5) 0.2500 0.8730(4) 0.0249(16) Uani 1 2 d S
H18A H 0.1500 0.1753 0.8921 0.037 Uiso 0.50 1 calc PR
H18B H 0.0705 0.2694 0.8893 0.037 Uiso 0.50 1 calc PR
H18C H 0.1778 0.3054 0.8931 0.037 Uiso 0.50 1 calc PR
C14 C 0.4637(4) 0.2500 0.4082(4) 0.0195(15) Uani 1 2 d S
C15 C 0.5104(3) 0.1478(4) 0.4126(3) 0.0208(11) Uani 1 1 d .
C16 C 0.6074(3) 0.1503(4) 0.4218(3) 0.0198(10) Uani 1 1 d .
H14 H 0.6405 0.0814 0.4248 0.024 Uiso 1 1 calc R
C17 C 0.6560(4) 0.2500 0.4267(4) 0.0161(14) Uani 1 2 d S
C18 C 0.4582(4) 0.0386(5) 0.4079(4) 0.0353(14) Uani 1 1 d .
H17A H 0.5023 -0.0240 0.4115 0.053 Uiso 1 1 calc R
H17B H 0.4250 0.0346 0.3595 0.053 Uiso 1 1 calc R
H17C H 0.4135 0.0341 0.4498 0.053 Uiso 1 1 calc R
C19 C 0.7613(4) 0.2500 0.4350(4) 0.0211(15) Uani 1 2 d S
H16A H 0.7795 0.1957 0.4740 0.032 Uiso 0.50 1 calc PR
H16B H 0.7824 0.3251 0.4498 0.032 Uiso 0.50 1 calc PR
H16C H 0.7899 0.2292 0.3865 0.032 Uiso 0.50 1 calc PR
C20 C 0.8959(10) 0.4072(11) 0.6620(5) 0.147(7) Uani 1 1 d .
H20A H 0.8845 0.3257 0.6564 0.176 Uiso 1 1 calc R
H20B H 0.9616 0.4199 0.6471 0.176 Uiso 1 1 calc R
N1 N 0.1835(4) 0.2500 0.4039(3) 0.0156(12) Uani 1 2 d S
N2 N 0.3643(4) 0.2500 0.4010(3) 0.0208(13) Uani 1 2 d S
N3 N 0.1515(4) 0.2500 0.5484(3) 0.0169(12) Uani 1 2 d S
O1 O -0.0071(3) 0.2500 0.5290(3) 0.0254(12) Uani 1 2 d S
O2 O 0.3640(4) 0.2500 0.2701(3) 0.0475(19) Uani 1 2 d S
Cl2 Cl 0.82993(13) 0.47122(14) 0.59432(9) 0.0482(4) Uani 1 1 d .
Cl3 Cl 0.89062(15) 0.4320(4) 0.74787(12) 0.1428(18) Uani 1 1 d .
C1 C 0.2187(5) 0.2500 0.3342(4) 0.0243(16) Uani 1 2 d S
C5 C 0.0929(4) 0.2500 0.4210(4) 0.0165(14) Uani 1 2 d S
Cl4 Cl 0.37391(12) 0.2500 0.58564(10) 0.0314(5) Uani 1 2 d S
Au1 Au 0.271895(16) 0.2500 0.488058(14) 0.01598(9) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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
C1 C2 C3 118.2(7) . .
C1 C2 H19 120.9 . .
C3 C2 H19 120.9 . .
C4 C3 C2 121.1(7) . .
C4 C3 H20 119.4 . .
C2 C3 H20 119.4 . .
C3 C4 C5 118.7(7) . .
C3 C4 H21 120.7 . .
C5 C4 H21 120.7 . .
O1 C6 N3 126.0(6) . .
O1 C6 C5 120.7(6) . .
N3 C6 C5 113.2(5) . .
O2 C7 N2 126.7(6) . .
O2 C7 C1 120.2(6) . .
N2 C7 C1 113.1(6) . .
C9 C8 C9 121.0(6) 7_565 .
C9 C8 N3 119.4(3) 7_565 .
C9 C8 N3 119.4(3) . .
C10 C9 C8 118.9(5) . .
C10 C9 C12 120.4(5) . .
C8 C9 C12 120.6(5) . .
C9 C10 C11 121.2(5) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C10 118.7(6) . 7_565
C10 C11 C13 120.7(3) . .
C10 C11 C13 120.7(3) 7_565 .
C9 C12 H22A 109.5 . .
C9 C12 H22B 109.5 . .
H22A C12 H22B 109.5 . .
C9 C12 H22C 109.5 . .
H22A C12 H22C 109.5 . .
H22B C12 H22C 109.5 . .
C11 C13 H18A 109.5 . .
C11 C13 H18B 109.5 . .
H18A C13 H18B 109.5 . .
C11 C13 H18C 109.5 . .
H18A C13 H18C 109.5 . .
H18B C13 H18C 109.5 . .
C15 C14 C15 122.0(6) 7_565 .
C15 C14 N2 119.0(3) 7_565 .
C15 C14 N2 119.0(3) . .
C14 C15 C16 117.8(5) . .
C14 C15 C18 120.9(4) . .
C16 C15 C18 121.3(5) . .
C17 C16 C15 121.8(5) . .
C17 C16 H14 119.1 . .
C15 C16 H14 119.1 . .
C16 C17 C16 118.7(6) . 7_565
C16 C17 C19 120.6(3) . .
C16 C17 C19 120.6(3) 7_565 .
C15 C18 H17A 109.5 . .
C15 C18 H17B 109.5 . .
H17A C18 H17B 109.5 . .
C15 C18 H17C 109.5 . .
H17A C18 H17C 109.5 . .
H17B C18 H17C 109.5 . .
C17 C19 H16A 109.5 . .
C17 C19 H16B 109.5 . .
H16A C19 H16B 109.5 . .
C17 C19 H16C 109.5 . .
H16A C19 H16C 109.5 . .
H16B C19 H16C 109.5 . .
Cl3 C20 Cl2 125.0(6) . .
Cl3 C20 H20A 106.1 . .
Cl2 C20 H20A 106.1 . .
Cl3 C20 H20B 106.1 . .
Cl2 C20 H20B 106.1 . .
H20A C20 H20B 106.3 . .
C1 N1 C5 125.4(6) . .
C1 N1 Au1 117.1(4) . .
C5 N1 Au1 117.5(4) . .
C7 N2 C14 120.3(6) . .
C7 N2 Au1 114.0(4) . .
C14 N2 Au1 125.7(4) . .
C6 N3 C8 120.3(5) . .
C6 N3 Au1 114.4(4) . .
C8 N3 Au1 125.4(4) . .
N1 C1 C2 118.6(6) . .
N1 C1 C7 114.4(6) . .
C2 C1 C7 127.0(7) . .
N1 C5 C4 118.0(6) . .
N1 C5 C6 113.8(6) . .
C4 C5 C6 128.1(6) . .
N1 Au1 N2 81.4(2) . .
N1 Au1 N3 81.0(2) . .
N2 Au1 N3 162.4(2) . .
N1 Au1 Cl4 179.86(16) . .
N2 Au1 Cl4 98.70(16) . .
N3 Au1 Cl4 98.85(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.371(10) .
C2 C3 1.398(10) .
C2 H19 0.9500 .
C3 C4 1.378(11) .
C3 H20 0.9500 .
C4 C5 1.379(10) .
C4 H21 0.9500 .
C6 O1 1.227(8) .
C6 N3 1.357(8) .
C6 C5 1.511(9) .
C7 O2 1.218(9) .
C7 N2 1.361(9) .
C7 C1 1.513(9) .
C8 C9 1.395(6) 7_565
C8 C9 1.395(6) .
C8 N3 1.420(8) .
C9 C10 1.391(7) .
C9 C12 1.493(8) .
C10 C11 1.397(6) .
C10 H10 0.9500 .
C11 C10 1.397(6) 7_565
C11 C13 1.516(9) .
C12 H22A 0.9800 .
C12 H22B 0.9800 .
C12 H22C 0.9800 .
C13 H18A 0.9800 .
C13 H18B 0.9800 .
C13 H18C 0.9800 .
C14 C15 1.392(6) 7_565
C14 C15 1.392(6) .
C14 N2 1.433(8) .
C15 C16 1.403(6) .
C15 C18 1.503(7) .
C16 C17 1.381(6) .
C16 H14 0.9500 .
C17 C16 1.381(6) 7_565
C17 C19 1.519(9) .
C18 H17A 0.9800 .
C18 H17B 0.9800 .
C18 H17C 0.9800 .
C19 H16A 0.9800 .
C19 H16B 0.9800 .
C19 H16C 0.9800 .
C20 Cl3 1.544(9) .
C20 Cl2 1.703(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
N1 C1 1.329(9) .
N1 C5 1.336(8) .
N1 Au1 1.951(5) .
N2 Au1 2.029(5) .
N3 Au1 2.029(5) .
Cl4 Au1 2.2590(17) .
