#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:28:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179112 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307421.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_4307421
loop_
_publ_author_name
'Lingyun Cao'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
Amine-Amide Equilibrium in Gold(III) Complexes and a Gold(III)-Gold(I)
Aurophilic Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1361
_journal_page_last               1368
_journal_paper_doi               10.1021/ic061911y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C19 H21 Au Cl5 N3'
_chemical_formula_weight         665.60
_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     Patterson
_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                   13.5338(3)
_cell_length_b                   7.7333(2)
_cell_length_c                   21.7974(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2281.34(10)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega 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  0.063
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28430
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    7.045
_exptl_absorpt_correction_T_max  0.1749
_exptl_absorpt_correction_T_min  0.1749
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0421
_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)+(0.0314P)²+16.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2864
_reflns_number_total             3566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061911ysi20061006_041022_1.cif
_cod_data_source_block           complex_2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307421
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.06953(2) 0.7500 0.805984(13) 0.02452(9) Uani 1 2 d S . .
Cl Cl 0.44638(15) 0.7500 0.92669(10) 0.0470(6) Uani 1 2 d S . .
Cl1 Cl -0.08868(18) 0.7500 0.83902(13) 0.0684(9) Uani 1 2 d S . .
Cl2 Cl 0.0744(2) 1.0409(2) 0.80785(10) 0.0833(9) Uani 1 1 d . . .
Cl3 Cl 0.22474(19) 0.7500 0.76759(14) 0.0643(8) Uani 1 2 d S . .
N1 N 0.2009(6) 0.9054(12) 0.4923(4) 0.0262(18) Uani 0.50 1 d P A -1
C11 C 0.3070(7) 0.9252(15) 0.4756(5) 0.030(2) Uani 0.50 1 d P A -1
H11A H 0.3147 0.9096 0.4308 0.036 Uiso 0.50 1 calc PR A -1
H11B H 0.3461 0.8344 0.4965 0.036 Uiso 0.50 1 calc PR A -1
C12 C 0.3461(7) 1.1022(15) 0.4939(4) 0.031(3) Uani 0.50 1 d PG A -1
C13 C 0.3943(7) 1.1273(10) 0.5495(3) 0.035(3) Uani 0.50 1 d PG A -1
H13A H 0.4047 1.0324 0.5764 0.042 Uiso 0.50 1 calc PR A -1
C14 C 0.4271(6) 1.2913(12) 0.5658(3) 0.038(4) Uani 0.50 1 d PG A -1
H14A H 0.4600 1.3085 0.6038 0.046 Uiso 0.50 1 calc PR A -1
C15 C 0.4118(8) 1.4302(11) 0.5265(4) 0.044(4) Uani 0.50 1 d PG A -1
H15A H 0.4342 1.5423 0.5376 0.053 Uiso 0.50 1 calc PR A -1
C16 C 0.3636(7) 1.4051(16) 0.4709(4) 0.037(3) Uani 0.50 1 d PG A -1
H16A H 0.3531 1.5001 0.4440 0.045 Uiso 0.50 1 calc PR A -1
C17 C 0.3308(5) 1.241(2) 0.4546(3) 0.032(2) Uani 0.50 1 d PG A -1
H17A H 0.2978 1.2240 0.4166 0.038 Uiso 0.50 1 calc PR A -1
C21 C 0.1877(8) 0.8942(14) 0.5591(5) 0.029(2) Uani 0.50 1 d P A -1
H21A H 0.2472 0.8396 0.5770 0.035 Uiso 0.50 1 calc PR A -1
H21B H 0.1308 0.8175 0.5677 0.035 Uiso 0.50 1 calc PR A -1
C22 C 0.1706(5) 1.0640(7) 0.5904(3) 0.030(2) Uani 0.50 1 d PG A -1
N23 N 0.1342(5) 1.1947(8) 0.5529(2) 0.028(2) Uani 0.50 1 d PG A -1
H23A H 0.1255 1.1757 0.5135 0.033 Uiso 0.50 1 calc PR A -1
C24 C 0.1115(5) 1.3554(8) 0.5777(3) 0.031(2) Uani 0.50 1 d PG A -1
H24A H 0.0866 1.4448 0.5521 0.037 Uiso 0.50 1 calc PR A -1
C25 C 0.1252(6) 1.3855(10) 0.6400(3) 0.044(3) Uani 0.50 1 d PG A -1
H25A H 0.1097 1.4953 0.6570 0.053 Uiso 0.50 1 calc PR A -1
C26 C 0.1617(6) 1.2548(13) 0.6775(2) 0.041(2) Uani 1 2 d SG A -1
H26A H 0.1711 1.2753 0.7201 0.049 Uiso 0.50 1 calc PR A -1
C27 C 0.1844(6) 1.0940(11) 0.6527(3) 0.039(3) Uani 0.50 1 d PG A -1
H27A H 0.2093 1.0047 0.6783 0.047 Uiso 0.50 1 calc PR A -1
C31 C 0.1599(7) 0.759(11) 0.4627(4) 0.027(5) Uani 0.50 1 d P A -1
H31A H 0.0934 0.7386 0.4801 0.033 Uiso 0.50 1 calc PR A -1
H31B H 0.2012 0.6576 0.4729 0.033 Uiso 0.50 1 calc PR A -1
C32 C 0.1505(5) 0.7692(10) 0.3950(2) 0.030(2) Uani 0.50 1 d PG A -1
N33 N 0.1210(5) 0.9317(9) 0.3748(3) 0.030(2) Uani 0.50 1 d PG A -1
H33A H 0.1129 1.0164 0.4013 0.037 Uiso 0.50 1 calc PR A -1
C34 C 0.1043(5) 0.9604(9) 0.3127(3) 0.037(3) Uani 0.50 1 d PG A -1
H34A H 0.0841 1.0715 0.2988 0.044 Uiso 0.50 1 calc PR A -1
C35 C 0.1171(6) 0.8267(11) 0.2708(2) 0.041(3) Uani 0.50 1 d PG A -1
H35A H 0.1057 0.8464 0.2284 0.049 Uiso 0.50 1 calc PR A -1
C36 C 0.1466(6) 0.6643(10) 0.2910(3) 0.035(3) Uani 0.50 1 d PG A -1
H36A H 0.1553 0.5729 0.2624 0.042 Uiso 0.50 1 calc PR A -1
C37 C 0.1633(6) 0.6355(8) 0.3531(3) 0.033(2) Uani 0.50 1 d PG A -1
H37B H 0.1834 0.5245 0.3669 0.039 Uiso 0.50 1 calc PR A -1
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'
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
_geom_angle_publ_flag
Cl2 Au Cl2 176.03(16) 7_575 . ?
Cl2 Au Cl1 91.27(7) 7_575 . ?
Cl2 Au Cl1 91.27(7) . . ?
Cl2 Au Cl3 88.81(7) 7_575 . ?
Cl2 Au Cl3 88.81(7) . . ?
Cl1 Au Cl3 176.87(11) . . ?
C31 N1 C21 110.9(15) . . ?
C31 N1 C11 110.4(11) . . ?
C21 N1 C11 111.4(8) . . ?
N1 C11 C12 111.4(8) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 121.2(8) . . ?
C17 C12 C11 118.8(9) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
N1 C21 C22 114.7(8) . . ?
N23 C22 C27 120.0 . . ?
N23 C22 C21 115.1(6) . . ?
C27 C22 C21 124.8(6) . . ?
C22 N23 C24 120.0 . . ?
N23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C22 120.0 . . ?
N1 C31 C32 117(4) . . ?
N33 C32 C37 120.0 . . ?
N33 C32 C31 113(3) . . ?
C37 C32 C31 127(3) . . ?
C32 N33 C34 120.0 . . ?
C35 C34 N33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C32 120.0 . . ?
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 Cl2 2.2512(18) 7_575 ?
Au Cl2 2.2512(18) . ?
Au Cl1 2.259(2) . ?
Au Cl3 2.261(2) . ?
N1 C31 1.41(7) . ?
N1 C21 1.468(13) . ?
N1 C11 1.488(12) . ?
C11 C12 1.521(14) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C21 C22 1.498(12) . ?
C22 N23 1.3900 . ?
C22 C27 1.3900 . ?
N23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C31 C32 1.484(12) . ?
C32 N33 1.3900 . ?
C32 C37 1.3900 . ?
N33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
