#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007026.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_7007026
loop_
_publ_author_name
'Kitadai, Kunihiko'
'Takahashi, Masashi'
'Takeda, Masuo'
'Bhargava, Suresh K.'
'Privér, Steven H'
'Bennett, Martin A.'
_publ_section_title
;
 Synthesis, structures and reactions of cyclometallated gold complexes
 containing (2-diphenylarsino-n-methyl)phenyl (n = 5, 6).
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2560
_journal_page_last               2571
_journal_paper_doi               10.1039/b516538e
_journal_year                    2006
_chemical_formula_sum            'C38 H32 As2 Au2 Cl2'
_chemical_formula_weight         1103.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   17.4586(14)
_cell_length_b                   12.1644(10)
_cell_length_c                   16.7311(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3553.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25230
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    10.273
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.114
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0237
_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)+(0.0350P)²+1.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                3778
_reflns_number_total             4443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516538e.txt
_cod_data_source_block           compound2a
_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_original_sg_symbol_H-M      Pccn
_cod_database_code               7007026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
As2 As 0.270421(19) 0.55613(3) 0.155375(17) 0.03190(8) Uani 1 1 d . . .
Au1 Au 0.321610(6) 0.728901(10) 0.100444(7) 0.02987(5) Uani 1 1 d . . .
C1 C 0.19632(17) 0.5260(3) 0.07378(18) 0.0344(6) Uani 1 1 d . . .
C2 C 0.18213(18) 0.4245(3) 0.0400(2) 0.0429(8) Uani 1 1 d . . .
C3 C 0.1306(2) 0.4153(3) -0.0228(2) 0.0461(8) Uani 1 1 d . . .
C4 C 0.09270(18) 0.5071(3) -0.05161(19) 0.0410(7) Uani 1 1 d . . .
C5 C 0.10699(18) 0.6092(3) -0.01610(18) 0.0380(7) Uani 1 1 d . . .
C6 C 0.15824(18) 0.6208(3) 0.04636(17) 0.0332(6) Uani 1 1 d . . .
C7 C 0.0364(2) 0.4970(4) -0.1199(2) 0.0564(10) Uani 1 1 d . . .
C8 C 0.33336(19) 0.4272(3) 0.1685(2) 0.0397(7) Uani 1 1 d . . .
C9 C 0.3316(3) 0.3676(4) 0.2379(3) 0.0650(12) Uani 1 1 d . . .
C10 C 0.3807(4) 0.2788(4) 0.2482(4) 0.093(2) Uani 1 1 d . . .
C11 C 0.4306(3) 0.2520(4) 0.1891(5) 0.0909(19) Uani 1 1 d . . .
C12 C 0.4314(3) 0.3092(5) 0.1184(4) 0.0822(16) Uani 1 1 d . . .
C13 C 0.3833(2) 0.3986(4) 0.1084(3) 0.0616(11) Uani 1 1 d . . .
C14 C 0.21103(18) 0.5647(3) 0.25217(18) 0.0359(7) Uani 1 1 d . . .
C15 C 0.2425(2) 0.6076(4) 0.3207(3) 0.0648(12) Uani 1 1 d . . .
C16 C 0.1991(3) 0.6126(6) 0.3897(2) 0.0815(18) Uani 1 1 d . . .
C17 C 0.1263(3) 0.5750(5) 0.3915(2) 0.0702(14) Uani 1 1 d . . .
C18 C 0.0945(3) 0.5319(4) 0.3235(3) 0.0731(13) Uani 1 1 d . . .
C19 C 0.1368(2) 0.5271(4) 0.2532(2) 0.0565(10) Uani 1 1 d . . .
Cl1 Cl 0.45272(5) 0.68194(9) 0.10181(6) 0.0531(2) Uani 1 1 d . . .
H2 H 0.2070 0.3623 0.0593 0.051 Uiso 1 1 calc R . .
H3 H 0.1215 0.3469 -0.0457 0.055 Uiso 1 1 calc R . .
H5 H 0.0813 0.6709 -0.0350 0.046 Uiso 1 1 calc R . .
H7A H 0.0593 0.5251 -0.1679 0.085 Uiso 1 1 calc R . .
H7B H -0.0089 0.5384 -0.1077 0.085 Uiso 1 1 calc R . .
H7C H 0.0232 0.4211 -0.1273 0.085 Uiso 1 1 calc R . .
H9 H 0.2974 0.3866 0.2783 0.078 Uiso 1 1 calc R . .
H10 H 0.3795 0.2381 0.2952 0.112 Uiso 1 1 calc R . .
H11 H 0.4646 0.1941 0.1966 0.109 Uiso 1 1 calc R . .
H12 H 0.4642 0.2880 0.0774 0.099 Uiso 1 1 calc R . .
H13 H 0.3848 0.4392 0.0613 0.074 Uiso 1 1 calc R . .
H15 H 0.2927 0.6332 0.3206 0.078 Uiso 1 1 calc R . .
H16 H 0.2204 0.6425 0.4358 0.098 Uiso 1 1 calc R . .
H17 H 0.0980 0.5783 0.4386 0.084 Uiso 1 1 calc R . .
H18 H 0.0444 0.5058 0.3244 0.088 Uiso 1 1 calc R . .
H19 H 0.1150 0.4986 0.2070 0.068 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
As2 Au1 Au1 79.401(10) . 2_565 ?
C1 As2 Au1 98.18(10) . . ?
C1 As2 C8 108.10(14) . . ?
C1 As2 C14 104.24(13) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C6 Au1 120.0(2) . 2_565 ?
C2 C1 As2 125.7(3) . . ?
C2 C1 C6 121.0(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C7 120.6(3) . . ?
C4 C3 C2 120.6(3) . . ?
C5 C4 C7 120.6(3) . . ?
C5 C6 Au1 122.1(2) . 2_565 ?
C5 C6 C1 117.9(3) . . ?
C6 Au1 As2 168.21(8) 2_565 . ?
C6 Au1 Au1 89.36(9) 2_565 2_565 ?
C6 Au1 Cl1 93.05(9) 2_565 . ?
C6 C1 As2 113.2(2) . . ?
C6 C5 C4 121.8(3) . . ?
C8 As2 Au1 122.02(11) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C13 C12 119.6(5) . . ?
C9 C8 As2 121.0(3) . . ?
C9 C8 C13 120.0(4) . . ?
C10 C11 C12 120.8(4) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C12 C13 119.8(5) . . ?
C13 C8 As2 118.9(3) . . ?
C14 As2 Au1 117.59(10) . . ?
C14 As2 C8 104.78(14) . . ?
C14 C15 C16 119.6(4) . . ?
C14 C19 C18 119.9(4) . . ?
C15 C14 As2 120.4(3) . . ?
C16 C17 C18 119.5(4) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C18 C19 120.1(4) . . ?
C19 C14 As2 120.0(2) . . ?
C19 C14 C15 119.5(3) . . ?
Cl1 Au1 As2 98.16(3) . . ?
Cl1 Au1 Au1 177.52(3) . 2_565 ?
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
As2 C1 1.916(3) . ?
As2 C8 1.927(3) . ?
As2 C14 1.926(3) . ?
Au1 As2 2.4618(4) . ?
Au1 Au1 2.5526(3) 2_565 ?
Au1 C6 2.070(3) 2_565 ?
Au1 Cl1 2.3592(9) . ?
C1 C6 1.408(5) . ?
C2 C1 1.381(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.385(5) . ?
C4 C7 1.511(5) . ?
C5 C4 1.399(5) . ?
C6 Au1 2.070(3) 2_565 ?
C6 C5 1.383(4) . ?
C8 C9 1.369(6) . ?
C8 C13 1.376(5) . ?
C9 C10 1.390(6) . ?
C11 C10 1.357(9) . ?
C12 C11 1.372(9) . ?
C13 C12 1.384(7) . ?
C14 C15 1.374(5) . ?
C14 C19 1.374(5) . ?
C15 C16 1.383(6) . ?
C17 C16 1.351(7) . ?
C17 C18 1.370(7) . ?
C19 C18 1.390(6) . ?
