#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007040.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_7007040
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            'C19 H16 As I'
_chemical_formula_weight         446.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.6130(10)
_cell_angle_beta                 111.2450(10)
_cell_angle_gamma                97.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3408(6)
_cell_length_b                   9.8564(6)
_cell_length_c                   11.1989(7)
_cell_measurement_temperature    293(2)
_cell_volume                     843.61(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6289
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0284
_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)+(0.0452P)²+0.2706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                3696
_reflns_number_total             4124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516538e.txt
_cod_data_source_block           compound13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        843.60(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.67157(3) 0.77861(3) 0.64354(3) 0.03804(8) Uani 1 1 d . . .
C1 C 0.8833(3) 0.7449(2) 0.6833(2) 0.0360(4) Uani 1 1 d . . .
C2 C 0.9510(3) 0.7364(3) 0.5890(2) 0.0379(4) Uani 1 1 d . . .
C3 C 1.0988(3) 0.7083(3) 0.6097(3) 0.0460(5) Uani 1 1 d . . .
C4 C 1.1760(3) 0.6848(3) 0.7291(3) 0.0521(6) Uani 1 1 d . . .
C5 C 1.1128(3) 0.6926(3) 0.8243(3) 0.0512(6) Uani 1 1 d . . .
C6 C 0.9667(3) 0.7224(3) 0.8014(3) 0.0435(5) Uani 1 1 d . . .
C7 C 1.1744(4) 0.7009(4) 0.5110(4) 0.0662(8) Uani 1 1 d . . .
C8 C 0.6469(3) 0.7708(3) 0.8076(3) 0.0380(4) Uani 1 1 d . . .
C9 C 0.5890(3) 0.6261(3) 0.7935(3) 0.0484(6) Uani 1 1 d . . .
C10 C 0.5629(4) 0.6124(3) 0.9032(3) 0.0570(7) Uani 1 1 d . . .
C11 C 0.5901(4) 0.7419(4) 1.0254(3) 0.0547(6) Uani 1 1 d . . .
C12 C 0.6459(4) 0.8858(3) 1.0392(3) 0.0598(7) Uani 1 1 d . . .
C13 C 0.6741(3) 0.8999(3) 0.9306(3) 0.0504(6) Uani 1 1 d . . .
C14 C 0.7384(3) 1.0028(3) 0.7171(2) 0.0379(4) Uani 1 1 d . . .
C15 C 0.6174(3) 1.0706(3) 0.6875(3) 0.0476(5) Uani 1 1 d . . .
C16 C 0.6551(4) 1.2278(4) 0.7334(4) 0.0566(7) Uani 1 1 d . . .
C17 C 0.8137(4) 1.3190(3) 0.8087(3) 0.0554(7) Uani 1 1 d . . .
C18 C 0.9362(4) 1.2535(3) 0.8393(3) 0.0536(6) Uani 1 1 d . . .
C19 C 0.8979(3) 1.0953(3) 0.7931(3) 0.0449(5) Uani 1 1 d . . .
H4 H 1.2733 0.6631 0.7450 0.063 Uiso 1 1 calc R . .
H5 H 1.1680 0.6780 0.9038 0.061 Uiso 1 1 calc R . .
H6 H 0.9241 0.7273 0.8657 0.052 Uiso 1 1 calc R . .
H7A H 1.1010 0.6230 0.4142 0.099 Uiso 1 1 calc R . .
H7B H 1.2726 0.6755 0.5431 0.099 Uiso 1 1 calc R . .
H7C H 1.1979 0.7993 0.5124 0.099 Uiso 1 1 calc R . .
H9 H 0.5677 0.5378 0.7101 0.058 Uiso 1 1 calc R . .
H10 H 0.5267 0.5149 0.8940 0.068 Uiso 1 1 calc R . .
H11 H 0.5708 0.7323 1.0981 0.066 Uiso 1 1 calc R . .
H12 H 0.6649 0.9739 1.1218 0.072 Uiso 1 1 calc R . .
H13 H 0.7117 0.9977 0.9408 0.060 Uiso 1 1 calc R . .
H15 H 0.5098 1.0096 0.6361 0.057 Uiso 1 1 calc R . .
H16 H 0.5729 1.2721 0.7133 0.068 Uiso 1 1 calc R . .
H17 H 0.8388 1.4248 0.8391 0.066 Uiso 1 1 calc R . .
H18 H 1.0436 1.3151 0.8907 0.064 Uiso 1 1 calc R . .
H19 H 0.9802 1.0513 0.8133 0.054 Uiso 1 1 calc R . .
I1 I 0.82893(2) 0.77131(2) 0.408364(19) 0.05512(8) 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C1 C2 C3 122.8(2) . . ?
C1 C2 I1 119.36(16) . . ?
C2 C1 As1 120.44(17) . . ?
C2 C3 C7 123.6(3) . . ?
C3 C2 I1 117.80(18) . . ?
C4 C3 C2 116.6(2) . . ?
C4 C3 C7 119.8(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C4 C3 122.1(2) . . ?
C5 C6 C1 120.6(2) . . ?
C6 C1 As1 121.47(18) . . ?
C6 C1 C2 118.0(2) . . ?
C8 As1 C1 99.49(9) . . ?
C8 C13 C12 120.7(2) . . ?
C9 C8 As1 117.28(18) . . ?
C10 C9 C8 120.3(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C12 C13 120.2(3) . . ?
C12 C11 C10 119.5(3) . . ?
C13 C8 As1 123.75(18) . . ?
C13 C8 C9 118.8(2) . . ?
C14 As1 C1 99.34(9) . . ?
C14 As1 C8 99.19(9) . . ?
C14 C19 C18 120.6(2) . . ?
C15 C14 As1 117.31(18) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C18 C19 119.7(3) . . ?
C19 C14 As1 123.83(18) . . ?
C19 C14 C15 118.8(2) . . ?
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 1.965(2) . ?
As1 C8 1.962(2) . ?
As1 C14 1.956(2) . ?
C1 C6 1.390(3) . ?
C2 C1 1.396(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.394(4) . ?
C3 C7 1.498(4) . ?
C5 C4 1.377(4) . ?
C5 C6 1.385(4) . ?
C8 C9 1.386(3) . ?
C8 C13 1.377(3) . ?
C10 C9 1.387(4) . ?
C11 C10 1.375(4) . ?
C11 C12 1.375(4) . ?
C13 C12 1.386(4) . ?
C14 C15 1.388(3) . ?
C14 C19 1.385(3) . ?
C15 C16 1.381(4) . ?
C16 C17 1.374(5) . ?
C18 C17 1.384(4) . ?
C19 C18 1.389(4) . ?
I1 C2 2.115(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144519
2 PubChem 139152500
