#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004065.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_7004065
loop_
_publ_author_name
'Fischer-Fodor, Eva'
'Moldovan, Natalia'
'Virag, Piroska'
'Soritau, Olga'
'Brie, Ioana'
'Lönnecke, Peter'
'Hey-Hawkins, Evamarie'
'Silaghi-Dumitrescu, Luminita'
_publ_section_title
;
 The CellScan technology for in vitro studies on novel platinum
 complexes with organoarsenic ligands
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6393
_journal_page_last               6400
_journal_paper_doi               10.1039/b802364f
_journal_year                    2008
_chemical_formula_sum            'C42 H42 As2 Cl10 O2 Pt'
_chemical_formula_weight         1278.19
_chemical_name_systematic
;
?
;
_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                114.160(4)
_cell_angle_beta                 92.344(4)
_cell_angle_gamma                105.966(4)
_cell_formula_units_Z            1
_cell_length_a                   9.191(3)
_cell_length_b                   11.690(3)
_cell_length_c                   13.444(4)
_cell_measurement_reflns_used    977
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      3.08
_cell_volume                     1247.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'ccd diffractometer (AXS Bruker)'
_diffrn_measurement_method       ω-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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13002
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.697
_exptl_absorpt_correction_T_max  0.4535
_exptl_absorpt_correction_T_min  0.3331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.527
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                5489
_reflns_number_total             6044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802364f.txt
_cod_data_source_block           c1825fin
_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_sg_symbol_H-M      p-1
_cod_database_code               7004065
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
Pt1 Pt 0.5000 0.5000 0.5000 0.02385(6) Uani 1 2 d S . .
As1 As 0.50736(4) 0.71124(3) 0.50882(3) 0.02513(8) Uani 1 1 d . . .
Cl1 Cl 0.30310(10) 0.40405(9) 0.34990(8) 0.0363(2) Uani 1 1 d . . .
Cl2 Cl 0.2299(4) 0.5413(2) 0.0646(2) 0.1301(10) Uani 1 1 d . . .
Cl3 Cl 0.0662(2) 0.29286(18) 0.07039(14) 0.0902(5) Uani 1 1 d . . .
Cl4 Cl 0.5050(3) 0.28624(17) 0.06330(14) 0.0903(6) Uani 1 1 d . . .
Cl5 Cl 0.2746(3) 0.02697(18) -0.03862(15) 0.0993(6) Uani 1 1 d . . .
O1 O 0.2523(3) 0.6695(3) 0.6259(3) 0.0459(7) Uani 1 1 d . . .
C1 C 0.3053(4) 0.7239(4) 0.4797(3) 0.0295(7) Uani 1 1 d . . .
C2 C 0.1990(4) 0.6957(4) 0.5441(3) 0.0344(8) Uani 1 1 d . . .
C3 C 0.0496(5) 0.6974(5) 0.5227(4) 0.0478(10) Uani 1 1 d . . .
H3 H -0.0237 0.6773 0.5649 0.057 Uiso 1 1 calc R . .
C4 C 0.0109(5) 0.7288(5) 0.4389(4) 0.0547(12) Uani 1 1 d . . .
H4 H -0.0896 0.7296 0.4244 0.066 Uiso 1 1 calc R . .
C5 C 0.1156(5) 0.7587(5) 0.3764(4) 0.0496(11) Uani 1 1 d . . .
H5 H 0.0875 0.7814 0.3206 0.059 Uiso 1 1 calc R . .
C6 C 0.2646(5) 0.7554(4) 0.3961(3) 0.0379(8) Uani 1 1 d . . .
H6 H 0.3368 0.7744 0.3529 0.045 Uiso 1 1 calc R . .
C7 C 0.1523(6) 0.6523(6) 0.7007(4) 0.0632(14) Uani 1 1 d . . .
H7A H 0.1314 0.7343 0.7426 0.095 Uiso 1 1 calc R . .
H7B H 0.2009 0.6281 0.7512 0.095 Uiso 1 1 calc R . .
H7C H 0.0566 0.5827 0.6593 0.095 Uiso 1 1 calc R . .
C8 C 0.6083(4) 0.8730(4) 0.6415(3) 0.0306(7) Uani 1 1 d . . .
C9 C 0.5280(5) 0.9595(4) 0.6946(3) 0.0393(9) Uani 1 1 d . . .
H9 H 0.4240 0.9390 0.6666 0.047 Uiso 1 1 calc R . .
C10 C 0.6018(6) 1.0761(4) 0.7889(4) 0.0486(11) Uani 1 1 d . . .
H10 H 0.5475 1.1346 0.8242 0.058 Uiso 1 1 calc R . .
C11 C 0.7535(6) 1.1063(5) 0.8308(4) 0.0537(12) Uani 1 1 d . . .
H11 H 0.8024 1.1849 0.8950 0.064 Uiso 1 1 calc R . .
C12 C 0.8344(5) 1.0209(4) 0.7782(4) 0.0494(11) Uani 1 1 d . . .
H12 H 0.9379 1.0415 0.8073 0.059 Uiso 1 1 calc R . .
C13 C 0.7629(5) 0.9047(4) 0.6825(3) 0.0393(9) Uani 1 1 d . . .
H13 H 0.8187 0.8482 0.6458 0.047 Uiso 1 1 calc R . .
C14 C 0.6097(4) 0.7450(4) 0.3952(3) 0.0297(7) Uani 1 1 d . . .
C15 C 0.6943(5) 0.8726(4) 0.4129(4) 0.0392(9) Uani 1 1 d . . .
H15 H 0.7025 0.9451 0.4808 0.047 Uiso 1 1 calc R . .
C16 C 0.7666(5) 0.8920(5) 0.3296(4) 0.0485(11) Uani 1 1 d . . .
H16 H 0.8246 0.9779 0.3416 0.058 Uiso 1 1 calc R . .
C17 C 0.7539(5) 0.7863(5) 0.2297(4) 0.0529(12) Uani 1 1 d . . .
H17 H 0.8025 0.8001 0.1736 0.063 Uiso 1 1 calc R . .
C18 C 0.6701(6) 0.6607(6) 0.2122(4) 0.0614(14) Uani 1 1 d . . .
H18 H 0.6608 0.5888 0.1436 0.074 Uiso 1 1 calc R . .
C19 C 0.5985(5) 0.6389(5) 0.2956(3) 0.0461(10) Uani 1 1 d . . .
H19 H 0.5432 0.5525 0.2838 0.055 Uiso 1 1 calc R . .
C20 C 0.1426(11) 0.4618(7) 0.1374(5) 0.100(3) Uani 1 1 d . . .
H20A H 0.0597 0.4972 0.1653 0.119 Uiso 1 1 calc R . .
H20B H 0.2176 0.4846 0.2020 0.119 Uiso 1 1 calc R . .
C21 C 0.3888(9) 0.1551(6) 0.0843(5) 0.0752(17) Uani 1 1 d . . .
H21A H 0.4539 0.1210 0.1167 0.090 Uiso 1 1 calc R . .
H21B H 0.3225 0.1876 0.1370 0.090 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
Pt Pt -1.7033 8.3905 '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'
Cl Cl 0.1484 0.1585 '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'
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'
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
Cl1 Pt1 Cl1 180.0 . 2_666 ?
Cl1 Pt1 As1 87.66(3) . . ?
Cl1 Pt1 As1 92.34(3) 2_666 . ?
Cl1 Pt1 As1 92.34(3) . 2_666 ?
Cl1 Pt1 As1 87.66(3) 2_666 2_666 ?
As1 Pt1 As1 180.0 . 2_666 ?
C8 As1 C1 103.36(16) . . ?
C8 As1 C14 102.45(16) . . ?
C1 As1 C14 103.37(15) . . ?
C8 As1 Pt1 120.60(11) . . ?
C1 As1 Pt1 113.36(11) . . ?
C14 As1 Pt1 111.79(11) . . ?
C2 O1 C7 117.7(4) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 As1 122.1(3) . . ?
C2 C1 As1 117.4(3) . . ?
O1 C2 C1 115.6(3) . . ?
O1 C2 C3 124.9(4) . . ?
C1 C2 C3 119.5(4) . . ?
C4 C3 C2 119.3(4) . . ?
C5 C4 C3 121.6(4) . . ?
C4 C5 C6 119.5(4) . . ?
C1 C6 C5 119.7(4) . . ?
C13 C8 C9 119.7(4) . . ?
C13 C8 As1 120.0(3) . . ?
C9 C8 As1 120.3(3) . . ?
C10 C9 C8 119.9(4) . . ?
C11 C10 C9 120.5(4) . . ?
C10 C11 C12 120.0(4) . . ?
C11 C12 C13 120.3(4) . . ?
C8 C13 C12 119.6(4) . . ?
C19 C14 C15 119.9(4) . . ?
C19 C14 As1 118.5(3) . . ?
C15 C14 As1 121.6(3) . . ?
C16 C15 C14 119.6(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 119.9(4) . . ?
C17 C18 C19 120.5(5) . . ?
C14 C19 C18 119.6(4) . . ?
Cl2 C20 Cl3 117.7(4) . . ?
Cl5 C21 Cl4 112.1(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
Pt1 Cl1 2.3102(10) . ?
Pt1 Cl1 2.3102(10) 2_666 ?
Pt1 As1 2.4050(7) . ?
Pt1 As1 2.4050(7) 2_666 ?
As1 C8 1.938(4) . ?
As1 C1 1.940(3) . ?
As1 C14 1.944(4) . ?
Cl2 C20 1.693(7) . ?
Cl3 C20 1.713(7) . ?
Cl4 C21 1.745(6) . ?
Cl5 C21 1.744(6) . ?
O1 C2 1.363(5) . ?
O1 C7 1.428(5) . ?
C1 C6 1.385(5) . ?
C1 C2 1.392(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.381(7) . ?
C4 C5 1.370(7) . ?
C5 C6 1.398(6) . ?
C8 C13 1.392(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.390(6) . ?
C10 C11 1.374(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.394(6) . ?
C14 C19 1.379(6) . ?
C14 C15 1.394(5) . ?
C15 C16 1.391(6) . ?
C16 C17 1.375(7) . ?
C17 C18 1.373(7) . ?
C18 C19 1.398(6) . ?
