#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007029.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_7007029
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            'C42 H38 As2 Au2 O4'
_chemical_formula_weight         1150.50
_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                 103.1240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9303(12)
_cell_length_b                   10.8309(7)
_cell_length_c                   19.5860(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3910.9(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14257
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    9.213
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+11.0991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                4398
_reflns_number_total             4862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516538e.txt
_cod_data_source_block           compound4
_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_sg_symbol_H-M      C2/c
_cod_database_code               7007029
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 0.574595(17) 0.22638(3) 0.375321(16) 0.02732(7) Uani 1 1 d . . .
Au1 Au 0.462292(6) 0.292131(9) 0.295703(5) 0.02311(4) Uani 1 1 d . . .
C1 C 0.64287(17) 0.3336(3) 0.34598(17) 0.0318(6) Uani 1 1 d . . .
C2 C 0.7039(2) 0.3843(4) 0.39088(19) 0.0450(9) Uani 1 1 d . . .
C3 C 0.74544(19) 0.4695(4) 0.3654(2) 0.0452(9) Uani 1 1 d . . .
C4 C 0.72910(19) 0.5032(3) 0.29596(19) 0.0391(7) Uani 1 1 d . . .
C5 C 0.66954(17) 0.4487(3) 0.25102(17) 0.0323(7) Uani 1 1 d . . .
C6 C 0.62527(15) 0.3642(3) 0.27524(16) 0.0267(6) Uani 1 1 d . . .
C7 C 0.7739(2) 0.5989(4) 0.2686(2) 0.0551(11) Uani 1 1 d . . .
C8 C 0.58235(18) 0.2593(3) 0.47361(17) 0.0310(6) Uani 1 1 d . . .
C9 C 0.5847(2) 0.1638(3) 0.52125(18) 0.0388(8) Uani 1 1 d . . .
C10 C 0.5874(3) 0.1909(4) 0.5909(2) 0.0480(10) Uani 1 1 d . . .
C11 C 0.5865(3) 0.3111(4) 0.6126(2) 0.0540(11) Uani 1 1 d . . .
C12 C 0.5827(3) 0.4055(4) 0.5649(2) 0.0579(11) Uani 1 1 d . . .
C13 C 0.5805(2) 0.3806(3) 0.4954(2) 0.0475(9) Uani 1 1 d . . .
C14 C 0.6098(2) 0.0611(3) 0.36964(17) 0.0364(7) Uani 1 1 d . . .
C15 C 0.6831(2) 0.0354(5) 0.3935(3) 0.0608(12) Uani 1 1 d . . .
C16 C 0.7080(4) -0.0834(6) 0.3844(3) 0.086(2) Uani 1 1 d . . .
C17 C 0.6612(5) -0.1730(6) 0.3535(4) 0.091(2) Uani 1 1 d . . .
C18 C 0.5892(4) -0.1476(5) 0.3307(3) 0.0837(18) Uani 1 1 d . . .
C19 C 0.5633(3) -0.0298(4) 0.3382(2) 0.0553(11) Uani 1 1 d . . .
C20 C 0.40873(19) 0.2058(3) 0.41476(18) 0.0327(7) Uani 1 1 d . . .
C21 C 0.3816(3) 0.2235(4) 0.4808(2) 0.0563(11) Uani 1 1 d . . .
H2 H 0.7164 0.3607 0.4377 0.054 Uiso 1 1 calc R . .
H3 H 0.7853 0.5048 0.3957 0.054 Uiso 1 1 calc R . .
H5 H 0.6590 0.4693 0.2037 0.039 Uiso 1 1 calc R . .
H7A H 0.7817 0.6687 0.2996 0.083 Uiso 1 1 calc R . .
H7B H 0.7485 0.6251 0.2227 0.083 Uiso 1 1 calc R . .
H7C H 0.8197 0.5638 0.2660 0.083 Uiso 1 1 calc R . .
H9 H 0.5846 0.0822 0.5065 0.047 Uiso 1 1 calc R . .
H10 H 0.5898 0.1271 0.6232 0.058 Uiso 1 1 calc R . .
H11 H 0.5884 0.3288 0.6595 0.065 Uiso 1 1 calc R . .
H12 H 0.5816 0.4869 0.5796 0.069 Uiso 1 1 calc R . .
H13 H 0.5779 0.4448 0.4634 0.057 Uiso 1 1 calc R . .
H15 H 0.7151 0.0963 0.4152 0.073 Uiso 1 1 calc R . .
H16 H 0.7571 -0.1015 0.3997 0.103 Uiso 1 1 calc R . .
H17 H 0.6784 -0.2520 0.3480 0.109 Uiso 1 1 calc R . .
H18 H 0.5574 -0.2094 0.3101 0.100 Uiso 1 1 calc R . .
H19 H 0.5143 -0.0125 0.3219 0.066 Uiso 1 1 calc R . .
H21A H 0.3296 0.2174 0.4699 0.084 Uiso 1 1 calc R . .
H21B H 0.3959 0.3034 0.5002 0.084 Uiso 1 1 calc R . .
H21C H 0.4018 0.1608 0.5142 0.084 Uiso 1 1 calc R . .
O1 O 0.40515(14) 0.3041(2) 0.37663(12) 0.0333(5) Uani 1 1 d . . .
O2 O 0.43230(16) 0.1069(2) 0.40126(15) 0.0474(6) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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 Au1 84.405(10) . 2_655 ?
C1 As1 Au1 100.39(9) . . ?
C1 As1 C8 106.42(14) . . ?
C1 As1 C14 106.26(14) . . ?
C1 C6 Au1 123.8(2) . 2_655 ?
C1 C6 C5 118.0(3) . . ?
C2 C1 As1 124.5(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C7 121.0(3) . . ?
C4 C3 C2 121.2(3) . . ?
C5 C4 C7 120.3(3) . . ?
C5 C6 Au1 118.2(2) . 2_655 ?
C6 Au1 As1 173.13(8) 2_655 . ?
C6 Au1 Au1 91.12(8) 2_655 2_655 ?
C6 Au1 O1 90.69(11) 2_655 . ?
C6 C1 As1 114.7(2) . . ?
C6 C1 C2 120.7(3) . . ?
C6 C5 C4 121.7(3) . . ?
C8 As1 Au1 116.19(10) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C13 C12 119.5(3) . . ?
C9 C8 As1 121.1(3) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C12 C13 120.7(4) . . ?
C13 C8 As1 118.8(3) . . ?
C13 C8 C9 120.0(3) . . ?
C14 As1 Au1 119.87(11) . . ?
C14 As1 C8 106.33(14) . . ?
C14 C15 C16 118.8(5) . . ?
C14 C19 C18 120.2(5) . . ?
C15 C14 As1 120.0(3) . . ?
C17 C16 C15 120.7(5) . . ?
C17 C18 C19 120.2(6) . . ?
C18 C17 C16 120.2(5) . . ?
C19 C14 As1 120.0(3) . . ?
C19 C14 C15 119.9(4) . . ?
C20 O1 Au1 114.4(2) . . ?
O1 Au1 As1 93.36(7) . . ?
O1 Au1 Au1 175.10(7) . 2_655 ?
O1 C20 C21 114.0(3) . . ?
O2 C20 C21 120.9(3) . . ?
O2 C20 O1 125.1(3) . . ?
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 C1 1.920(3) . ?
As1 C8 1.930(3) . ?
As1 C14 1.922(3) . ?
Au1 As1 2.4399(3) . ?
Au1 Au1 2.5306(2) 2_655 ?
Au1 C6 2.059(3) 2_655 ?
Au1 O1 2.116(2) . ?
C1 C2 1.395(5) . ?
C1 C6 1.390(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.373(5) . ?
C4 C7 1.513(5) . ?
C5 C4 1.394(5) . ?
C6 Au1 2.059(3) 2_655 ?
C6 C5 1.395(4) . ?
C8 C9 1.387(5) . ?
C8 C13 1.383(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.371(5) . ?
C11 C12 1.377(6) . ?
C13 C12 1.379(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.369(6) . ?
C16 C15 1.395(7) . ?
C16 C17 1.360(10) . ?
C18 C17 1.361(10) . ?
C18 C19 1.386(6) . ?
C20 C21 1.508(5) . ?
O1 C20 1.294(4) . ?
O2 C20 1.212(4) . ?
