#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007037.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_7007037
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 130.1910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.691(2)
_cell_length_b                   20.4189(18)
_cell_length_c                   19.0832(17)
_cell_measurement_temperature    298(2)
_cell_volume                     7647.1(11)
_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      298(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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27580
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    9.547
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         9609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                6032
_reflns_number_total             9609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516538e.txt
_cod_data_source_block           compound10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        7647.0(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
As1 As 0.13331(4) 0.14591(3) 0.01717(5) 0.03836(17) Uani 1 1 d . . .
As2 As 0.33883(4) -0.04691(4) 0.20479(5) 0.04524(19) Uani 1 1 d . . .
Au1 Au 0.180815(13) 0.033674(12) 0.070534(17) 0.03410(8) Uani 1 1 d . . .
Au2 Au 0.337536(16) 0.060703(14) 0.24433(2) 0.04752(10) Uani 1 1 d . . .
C1 C 0.1663(3) 0.0744(3) 0.1562(5) 0.0376(16) Uani 1 1 d . . .
C2 C 0.1359(4) 0.1353(3) 0.1189(4) 0.0421(17) Uani 1 1 d . . .
C3 C 0.1169(4) 0.1757(4) 0.1568(6) 0.059(2) Uani 1 1 d . . .
C4 C 0.1292(5) 0.1535(5) 0.2360(6) 0.074(3) Uani 1 1 d . . .
C5 C 0.1611(4) 0.0949(4) 0.2738(6) 0.060(2) Uani 1 1 d . . .
C6 C 0.1802(4) 0.0532(3) 0.2354(5) 0.0432(17) Uani 1 1 d . . .
C7 C 0.2166(4) -0.0092(4) 0.2838(5) 0.054(2) Uani 1 1 d . . .
C8 C 0.1945(4) -0.0640(3) 0.1096(4) 0.0414(17) Uani 1 1 d . . .
C9 C 0.1368(4) -0.1003(4) 0.0761(5) 0.052(2) Uani 1 1 d . . .
C10 C 0.1447(5) -0.1678(4) 0.0940(6) 0.064(2) Uani 1 1 d . . .
C11 C 0.2065(5) -0.1988(4) 0.1409(7) 0.073(3) Uani 1 1 d . . .
C12 C 0.2617(4) -0.1628(4) 0.1717(6) 0.060(2) Uani 1 1 d . . .
C13 C 0.2569(3) -0.0951(3) 0.1558(5) 0.0419(17) Uani 1 1 d . . .
C14 C 0.0676(4) -0.0689(4) 0.0234(7) 0.074(3) Uani 1 1 d . . .
C15 C 0.3553(5) -0.0548(5) 0.1189(6) 0.062(2) Uani 1 1 d . . .
C16 C 0.3252(5) -0.1008(6) 0.0534(7) 0.088(3) Uani 1 1 d . . .
C17 C 0.3368(7) -0.1037(8) -0.0084(8) 0.122(6) Uani 1 1 d . . .
C18 C 0.3833(9) -0.0592(9) 0.0028(12) 0.144(8) Uani 1 1 d . . .
C19 C 0.4150(8) -0.0116(8) 0.0706(12) 0.130(6) Uani 1 1 d . . .
C20 C 0.3994(6) -0.0104(6) 0.1275(8) 0.090(3) Uani 1 1 d . . .
C21 C 0.4107(4) -0.0993(4) 0.3103(6) 0.054(2) Uani 1 1 d . . .
C22 C 0.4195(5) -0.0932(5) 0.3885(6) 0.081(3) Uani 1 1 d . . .
C23 C 0.4691(6) -0.1306(6) 0.4645(7) 0.100(4) Uani 1 1 d . . .
C24 C 0.5058(5) -0.1749(6) 0.4592(8) 0.091(4) Uani 1 1 d . . .
C25 C 0.4965(5) -0.1821(5) 0.3803(8) 0.089(3) Uani 1 1 d . . .
C26 C 0.4479(5) -0.1433(4) 0.3035(7) 0.074(3) Uani 1 1 d . . .
C27 C 0.0394(4) 0.1430(4) -0.0944(5) 0.0417(17) Uani 1 1 d . . .
C28 C -0.0034(4) 0.1963(4) -0.1273(6) 0.063(2) Uani 1 1 d . . .
C29 C -0.0704(5) 0.1906(6) -0.2057(7) 0.082(3) Uani 1 1 d . . .
C30 C -0.0953(4) 0.1321(6) -0.2505(6) 0.077(3) Uani 1 1 d . . .
C31 C -0.0537(4) 0.0786(5) -0.2190(6) 0.073(3) Uani 1 1 d . . .
C32 C 0.0148(4) 0.0838(4) -0.1394(5) 0.054(2) Uani 1 1 d . . .
C33 C 0.1651(4) 0.2320(3) 0.0205(5) 0.0423(17) Uani 1 1 d . . .
C34 C 0.1986(4) 0.2699(4) 0.0977(6) 0.064(2) Uani 1 1 d . . .
C35 C 0.2186(5) 0.3324(5) 0.0979(7) 0.077(3) Uani 1 1 d . . .
C36 C 0.2064(5) 0.3566(5) 0.0216(8) 0.084(3) Uani 1 1 d . . .
C37 C 0.1735(6) 0.3185(5) -0.0552(8) 0.095(4) Uani 1 1 d . . .
C38 C 0.1515(5) 0.2552(4) -0.0564(6) 0.072(3) Uani 1 1 d . . .
Cl1 Cl 0.18551(11) 0.00229(10) -0.04372(13) 0.0547(5) Uani 1 1 d . . .
Cl2 Cl 0.34098(15) 0.16461(11) 0.28899(18) 0.0856(8) Uani 1 1 d . . .
H3 H 0.0968 0.2162 0.1310 0.071 Uiso 1 1 calc R . .
H4 H 0.1157 0.1785 0.2625 0.089 Uiso 1 1 calc R . .
H5 H 0.1707 0.0819 0.3278 0.072 Uiso 1 1 calc R . .
H7A H 0.1864 -0.0456 0.2500 0.081 Uiso 1 1 calc R . .
H7B H 0.2308 -0.0087 0.3442 0.081 Uiso 1 1 calc R . .
H7C H 0.2558 -0.0135 0.2881 0.081 Uiso 1 1 calc R . .
H10 H 0.1068 -0.1925 0.0735 0.077 Uiso 1 1 calc R . .
H11 H 0.2102 -0.2437 0.1511 0.088 Uiso 1 1 calc R . .
H12 H 0.3038 -0.1833 0.2043 0.072 Uiso 1 1 calc R . .
H14A H 0.0677 -0.0401 0.0632 0.111 Uiso 1 1 calc R . .
H14B H 0.0338 -0.1023 0.0007 0.111 Uiso 1 1 calc R . .
H14C H 0.0572 -0.0444 -0.0272 0.111 Uiso 1 1 calc R . .
H16 H 0.2962 -0.1311 0.0491 0.106 Uiso 1 1 calc R . .
H17 H 0.3145 -0.1343 -0.0558 0.146 Uiso 1 1 calc R . .
H18 H 0.3931 -0.0617 -0.0363 0.173 Uiso 1 1 calc R . .
H19 H 0.4454 0.0181 0.0775 0.156 Uiso 1 1 calc R . .
H20 H 0.4192 0.0214 0.1730 0.108 Uiso 1 1 calc R . .
H22 H 0.3926 -0.0644 0.3909 0.098 Uiso 1 1 calc R . .
H23 H 0.4772 -0.1252 0.5192 0.120 Uiso 1 1 calc R . .
H24 H 0.5378 -0.2008 0.5099 0.109 Uiso 1 1 calc R . .
H25 H 0.5222 -0.2124 0.3776 0.106 Uiso 1 1 calc R . .
H26 H 0.4410 -0.1473 0.2495 0.089 Uiso 1 1 calc R . .
H28 H 0.0130 0.2361 -0.0964 0.076 Uiso 1 1 calc R . .
H29 H -0.0990 0.2269 -0.2284 0.098 Uiso 1 1 calc R . .
H30 H -0.1410 0.1286 -0.3028 0.092 Uiso 1 1 calc R . .
H31 H -0.0707 0.0390 -0.2503 0.088 Uiso 1 1 calc R . .
H32 H 0.0434 0.0476 -0.1172 0.065 Uiso 1 1 calc R . .
H34 H 0.2079 0.2533 0.1501 0.077 Uiso 1 1 calc R . .
H35 H 0.2405 0.3584 0.1501 0.093 Uiso 1 1 calc R . .
H36 H 0.2203 0.3987 0.0220 0.101 Uiso 1 1 calc R . .
H37 H 0.1658 0.3346 -0.1069 0.114 Uiso 1 1 calc R . .
H38 H 0.1280 0.2297 -0.1091 0.087 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
As1 Au1 Au2 102.824(19) . . ?
As2 Au2 Au1 76.91(2) . . ?
C1 Au1 As1 70.26(19) . . ?
C1 Au1 Au2 81.97(19) . . ?
C1 Au1 C8 100.2(3) . . ?
C1 Au1 Cl1 170.17(19) . . ?
C1 C2 As1 105.1(5) . . ?
C1 C6 C5 116.8(7) . . ?
C1 C6 C7 124.2(7) . . ?
C2 As1 Au1 78.1(2) . . ?
C2 As1 C27 108.4(3) . . ?
C2 As1 C33 109.6(3) . . ?
C2 C1 Au1 106.4(5) . . ?
C2 C3 C4 117.4(7) . . ?
C3 C2 As1 132.3(6) . . ?
C3 C2 C1 122.5(7) . . ?
C4 C5 C6 123.3(8) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C6 C7 119.0(7) . . ?
C6 C1 Au1 133.4(5) . . ?
C6 C1 C2 120.2(6) . . ?
C8 Au1 As1 163.1(2) . . ?
C8 Au1 Au2 89.2(2) . . ?
C8 Au1 Cl1 88.46(19) . . ?
C8 C13 As2 121.7(5) . . ?
C8 C13 C12 119.5(7) . . ?
C8 C9 C10 117.8(8) . . ?
C8 C9 C14 121.9(7) . . ?
C9 C8 Au1 117.6(6) . . ?
C10 C9 C14 120.2(7) . . ?
C11 C10 C9 122.5(8) . . ?
C11 C12 C13 121.4(8) . . ?
C12 C11 C10 118.7(8) . . ?
C12 C13 As2 118.7(5) . . ?
C13 As2 Au2 113.5(2) . . ?
C13 As2 C15 108.2(4) . . ?
C13 As2 C21 103.3(3) . . ?
C13 C8 Au1 121.8(5) . . ?
C13 C8 C9 120.0(7) . . ?
C15 As2 Au2 114.0(3) . . ?
C15 As2 C21 104.4(4) . . ?
C15 C16 C17 120.6(13) . . ?
C15 C20 C19 122.0(13) . . ?
C16 C15 As2 122.3(8) . . ?
C16 C15 C20 120.6(10) . . ?
C16 C17 C18 118.0(15) . . ?
C19 C18 C17 121.7(14) . . ?
C20 C15 As2 117.1(8) . . ?
C20 C19 C18 117.0(15) . . ?
C21 As2 Au2 112.6(2) . . ?
C21 C22 C23 119.1(10) . . ?
C21 C26 C25 118.4(10) . . ?
C22 C21 As2 117.2(7) . . ?
C22 C21 C26 121.8(8) . . ?
C23 C24 C25 121.1(10) . . ?
C24 C23 C22 120.2(11) . . ?
C24 C25 C26 119.5(11) . . ?
C26 C21 As2 120.9(7) . . ?
C27 As1 Au1 110.9(2) . . ?
C27 C32 C31 119.5(8) . . ?
C28 C27 As1 122.7(6) . . ?
C28 C27 C32 119.9(7) . . ?
C29 C28 C27 120.0(9) . . ?
C29 C30 C31 120.4(9) . . ?
C30 C29 C28 120.5(9) . . ?
C30 C31 C32 119.7(10) . . ?
C32 C27 As1 117.3(5) . . ?
C33 As1 Au1 138.1(2) . . ?
C33 As1 C27 105.5(3) . . ?
C33 C34 C35 120.1(9) . . ?
C33 C38 C37 119.0(9) . . ?
C34 C33 As1 120.7(6) . . ?
C36 C35 C34 120.2(9) . . ?
C36 C37 C38 120.2(9) . . ?
C37 C36 C35 119.8(9) . . ?
C38 C33 As1 118.5(6) . . ?
C38 C33 C34 120.8(7) . . ?
Cl1 Au1 As1 100.20(5) . . ?
Cl1 Au1 Au2 102.99(5) . . ?
Cl2 Au2 As2 177.42(8) . . ?
Cl2 Au2 Au1 105.57(7) . . ?
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
As1 C2 1.912(7) . ?
As1 C27 1.930(7) . ?
As1 C33 1.922(7) . ?
As2 C13 1.933(7) . ?
As2 C15 1.945(9) . ?
As2 C21 1.952(8) . ?
Au1 As1 2.4849(7) . ?
Au1 Au2 3.2063(5) . ?
Au1 C1 2.071(7) . ?
Au1 C8 2.077(7) . ?
Au1 Cl1 2.3491(18) . ?
Au2 As2 2.3305(8) . ?
Au2 Cl2 2.267(2) . ?
C1 C2 1.395(9) . ?
C1 C6 1.379(9) . ?
C2 C3 1.378(10) . ?
C3 C4 1.405(11) . ?
C4 C5 1.363(11) . ?
C6 C5 1.403(11) . ?
C6 C7 1.495(10) . ?
C8 C9 1.390(10) . ?
C8 C13 1.388(10) . ?
C9 C10 1.404(11) . ?
C9 C14 1.508(11) . ?
C10 C11 1.373(12) . ?
C12 C11 1.349(11) . ?
C13 C12 1.404(10) . ?
C15 C16 1.341(13) . ?
C15 C20 1.375(13) . ?
C16 C17 1.394(15) . ?
C17 C18 1.40(2) . ?
C18 C19 1.39(2) . ?
C20 C19 1.380(15) . ?
C21 C22 1.365(12) . ?
C21 C26 1.377(11) . ?
C22 C23 1.387(13) . ?
C24 C23 1.357(15) . ?
C25 C24 1.373(15) . ?
C26 C25 1.403(13) . ?
C27 C28 1.377(10) . ?
C27 C32 1.378(10) . ?
C28 C29 1.376(12) . ?
C30 C29 1.364(14) . ?
C31 C30 1.368(13) . ?
C32 C31 1.402(11) . ?
C33 C34 1.369(11) . ?
C33 C38 1.356(11) . ?
C34 C35 1.377(12) . ?
C35 C36 1.368(14) . ?
C37 C36 1.366(14) . ?
C38 C37 1.405(12) . ?
