#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007036.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_7007036
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'
_chemical_formula_weight         1032.41
_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                 121.310(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.051(7)
_cell_length_b                   8.910(3)
_cell_length_c                   18.718(6)
_cell_measurement_temperature    298(2)
_cell_volume                     3284.5(19)
_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 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.1598
_diffrn_reflns_av_sigmaI/netI    0.1125
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5526
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    10.948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.415
_refine_diff_density_min         -3.283
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                3022
_reflns_number_total             3848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516538e.txt
_cod_data_source_block           compound9
_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        3284.4(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007036
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 0.11760(3) 0.92015(8) 0.31588(4) 0.0442(2) Uani 1 1 d . . .
Au1 Au 0.020993(14) 1.00722(3) 0.187673(16) 0.04377(15) Uani 1 1 d . . .
C1 C 0.0707(4) 1.0563(9) 0.4161(4) 0.0473(16) Uani 1 1 d . . .
C2 C 0.1304(4) 1.0166(8) 0.4157(5) 0.0467(17) Uani 1 1 d . . .
C3 C 0.1954(5) 1.0430(12) 0.4833(6) 0.063(2) Uani 1 1 d . . .
C4 C 0.2027(5) 1.1158(14) 0.5523(5) 0.076(3) Uani 1 1 d . . .
C5 C 0.1459(5) 1.1595(13) 0.5550(5) 0.071(3) Uani 1 1 d . . .
C6 C 0.0798(4) 1.1323(10) 0.4864(4) 0.0535(18) Uani 1 1 d . . .
C7 C 0.0199(5) 1.1903(14) 0.4892(6) 0.074(3) Uani 1 1 d . . .
C8 C 0.1036(4) 0.7126(9) 0.3298(5) 0.0536(18) Uani 1 1 d . . .
C9 C 0.0844(6) 0.6161(11) 0.2620(8) 0.079(3) Uani 1 1 d . . .
C10 C 0.0802(8) 0.4656(16) 0.2739(13) 0.111(5) Uani 1 1 d . . .
C11 C 0.0952(9) 0.4132(16) 0.3497(17) 0.133(7) Uani 1 1 d . . .
C12 C 0.1131(9) 0.5043(18) 0.4134(13) 0.112(7) Uani 1 1 d . . .
C13 C 0.1171(5) 0.6523(14) 0.4038(6) 0.082(3) Uani 1 1 d . . .
C14 C 0.2068(4) 0.9134(9) 0.3285(4) 0.0507(17) Uani 1 1 d . . .
C15 C 0.2234(6) 1.0173(11) 0.2879(7) 0.067(3) Uani 1 1 d . . .
C16 C 0.2852(7) 1.0121(15) 0.2941(8) 0.085(4) Uani 1 1 d . . .
C17 C 0.3300(5) 0.8998(16) 0.3385(6) 0.080(3) Uani 1 1 d . . .
C18 C 0.3143(4) 0.7959(15) 0.3781(5) 0.078(3) Uani 1 1 d . . .
C19 C 0.2516(4) 0.8004(12) 0.3721(5) 0.064(2) Uani 1 1 d . . .
H3 H 0.2333 1.0119 0.4819 0.076 Uiso 1 1 calc R . .
H4 H 0.2459 1.1359 0.5975 0.091 Uiso 1 1 calc R . .
H5 H 0.1516 1.2072 0.6024 0.086 Uiso 1 1 calc R . .
H7A H -0.0213 1.1535 0.4417 0.111 Uiso 1 1 calc R . .
H7B H 0.0199 1.2980 0.4882 0.111 Uiso 1 1 calc R . .
H7C H 0.0227 1.1565 0.5396 0.111 Uiso 1 1 calc R . .
H9 H 0.0747 0.6530 0.2104 0.095 Uiso 1 1 calc R . .
H10 H 0.0670 0.3991 0.2298 0.133 Uiso 1 1 calc R . .
H11 H 0.0927 0.3106 0.3569 0.160 Uiso 1 1 calc R . .
H12 H 0.1229 0.4660 0.4647 0.134 Uiso 1 1 calc R . .
H13 H 0.1294 0.7157 0.4490 0.098 Uiso 1 1 calc R . .
H15 H 0.1924 1.0919 0.2560 0.080 Uiso 1 1 calc R . .
H16 H 0.2966 1.0850 0.2680 0.102 Uiso 1 1 calc R . .
H17 H 0.3715 0.8950 0.3415 0.096 Uiso 1 1 calc R . .
H18 H 0.3454 0.7211 0.4094 0.094 Uiso 1 1 calc R . .
H19 H 0.2402 0.7265 0.3978 0.077 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'
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 74.03(3) . 2 ?
C1 Au1 As1 169.9(2) 2 . ?
C1 Au1 Au1 98.6(2) 2 2 ?
C1 C2 As1 116.9(6) . . ?
C1 C6 C5 120.2(8) . . ?
C1 C6 C7 120.6(7) . . ?
C2 As1 Au1 114.7(2) . . ?
C2 As1 C14 106.0(3) . . ?
C2 C1 Au1 117.9(6) . 2 ?
C3 C2 As1 120.4(7) . . ?
C3 C2 C1 122.7(8) . . ?
C3 C4 C5 120.5(8) . . ?
C4 C3 C2 118.9(9) . . ?
C4 C5 C6 120.7(8) . . ?
C5 C6 C7 119.2(8) . . ?
C6 C1 Au1 125.2(6) . 2 ?
C6 C1 C2 116.9(7) . . ?
C8 As1 Au1 108.3(2) . . ?
C8 As1 C2 104.4(3) . . ?
C8 As1 C14 101.3(3) . . ?
C9 C8 As1 117.7(7) . . ?
C10 C9 C8 117.9(13) . . ?
C11 C10 C9 120.4(15) . . ?
C11 C12 C13 119.7(15) . . ?
C12 C11 C10 121.6(13) . . ?
C12 C13 C8 121.9(14) . . ?
C13 C8 As1 123.6(8) . . ?
C13 C8 C9 118.5(9) . . ?
C14 As1 Au1 120.3(2) . . ?
C14 C19 C18 120.0(9) . . ?
C15 C14 As1 119.5(7) . . ?
C16 C15 C14 120.5(10) . . ?
C17 C16 C15 120.0(11) . . ?
C17 C18 C19 120.1(10) . . ?
C18 C17 C16 120.2(9) . . ?
C19 C14 As1 121.3(6) . . ?
C19 C14 C15 119.0(8) . . ?
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 1.935(8) . ?
As1 C8 1.918(8) . ?
As1 C14 1.944(8) . ?
Au1 As1 2.4011(10) . ?
Au1 Au1 2.9543(10) 2 ?
Au1 C1 2.040(7) 2 ?
C1 Au1 2.040(7) 2 ?
C1 C2 1.425(12) . ?
C2 C3 1.389(12) . ?
C3 C4 1.375(15) . ?
C5 C4 1.390(14) . ?
C5 C6 1.412(11) . ?
C6 C1 1.396(11) . ?
C6 C7 1.502(13) . ?
C8 C9 1.402(13) . ?
C8 C13 1.362(12) . ?
C9 C10 1.370(17) . ?
C11 C10 1.36(3) . ?
C11 C12 1.32(2) . ?
C13 C12 1.341(18) . ?
C14 C15 1.372(12) . ?
C14 C19 1.368(12) . ?
C15 C16 1.370(16) . ?
C16 C17 1.367(17) . ?
C18 C17 1.347(16) . ?
C19 C18 1.390(12) . ?
