#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:05:04 +0100 (lun 21 de mar de 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060089.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_4060089
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049175y
_journal_year                    2005
_chemical_formula_sum            'C31 H34 As2 Cl2 F6 O8 Pt S2'
_chemical_formula_weight         1128.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.132(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4180(13)
_cell_length_b                   21.677(3)
_cell_length_c                   16.1975(18)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     4006.2(8)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_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  0.1505
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20742
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            corlourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0584
_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)+(0.0668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                4885
_reflns_number_total             7053
_reflns_threshold_expression     >2sigma(I)
_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      P2(1)/n
_cod_database_code               4060089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.27243(3) 0.645945(16) 0.75303(2) 0.03829(14) Uani 1 1 d . . .
As1 As 0.44407(8) 0.61900(5) 0.68830(6) 0.0475(3) Uani 1 1 d . . .
As2 As 0.36212(7) 0.64460(4) 0.88441(6) 0.0432(2) Uani 1 1 d . . .
O1 O 0.1150(5) 0.6699(3) 0.8099(4) 0.0505(16) Uani 1 1 d D . .
O2 O 0.1776(5) 0.6536(3) 0.6381(4) 0.0507(16) Uani 1 1 d D . .
O3 O 0.0487(7) 0.7778(4) 0.7522(7) 0.103(3) Uani 1 1 d . . .
O4 O 0.0023(10) 0.8551(5) 0.6495(10) 0.175(7) Uani 1 1 d . . .
O5 O 0.1464(9) 0.7757(4) 0.6217(6) 0.106(3) Uani 1 1 d . . .
O6 O -0.1804(6) 0.5319(4) 0.7035(6) 0.095(3) Uani 1 1 d . . .
O7 O -0.0204(6) 0.5711(4) 0.7886(5) 0.080(2) Uani 1 1 d . . .
O8 O -0.0255(7) 0.5927(4) 0.6467(5) 0.089(3) Uani 1 1 d . . .
C1 C 0.5589(7) 0.6831(4) 0.6951(5) 0.045(2) Uani 1 1 d . . .
C2 C 0.6753(8) 0.6733(5) 0.6747(6) 0.060(3) Uani 1 1 d . . .
H2 H 0.6977 0.6346 0.6563 0.072 Uiso 1 1 calc R . .
C3 C 0.7557(9) 0.7186(6) 0.6813(7) 0.068(3) Uani 1 1 d . . .
H3 H 0.8323 0.7106 0.6670 0.082 Uiso 1 1 calc R . .
C4 C 0.7274(9) 0.7760(6) 0.7085(7) 0.068(3) Uani 1 1 d . . .
H4 H 0.7842 0.8066 0.7142 0.082 Uiso 1 1 calc R . .
C5 C 0.6125(10) 0.7876(5) 0.7274(8) 0.077(3) Uani 1 1 d . . .
H5 H 0.5910 0.8269 0.7442 0.092 Uiso 1 1 calc R . .
C6 C 0.5295(9) 0.7415(5) 0.7215(7) 0.064(3) Uani 1 1 d . . .
H6 H 0.4529 0.7498 0.7356 0.076 Uiso 1 1 calc R . .
C7 C 0.4106(8) 0.6051(5) 0.5724(6) 0.060(3) Uani 1 1 d . . .
C8 C 0.4407(11) 0.6470(6) 0.5140(7) 0.081(4) Uani 1 1 d . . .
H8 H 0.4805 0.6829 0.5296 0.098 Uiso 1 1 calc R . .
C9 C 0.4116(15) 0.6361(9) 0.4311(9) 0.111(5) Uani 1 1 d . . .
H9 H 0.4317 0.6650 0.3917 0.133 Uiso 1 1 calc R . .
C10 C 0.3543(15) 0.5837(10) 0.4067(11) 0.115(6) Uani 1 1 d . . .
H10 H 0.3352 0.5764 0.3512 0.138 Uiso 1 1 calc R . .
C11 C 0.3264(13) 0.5430(9) 0.4647(10) 0.118(6) Uani 1 1 d . . .
H11 H 0.2879 0.5069 0.4486 0.141 Uiso 1 1 calc R . .
C12 C 0.3527(11) 0.5527(8) 0.5487(8) 0.106(5) Uani 1 1 d . . .
H12 H 0.3310 0.5239 0.5878 0.127 Uiso 1 1 calc R . .
C13 C 0.5205(10) 0.5435(5) 0.7276(8) 0.076(3) Uani 1 1 d . . .
H13A H 0.5069 0.5118 0.6862 0.092 Uiso 1 1 calc R . .
H13B H 0.6043 0.5509 0.7318 0.092 Uiso 1 1 calc R . .
C14 C 0.4828(12) 0.5188(6) 0.8091(10) 0.098(4) Uani 1 1 d . . .
H14A H 0.4992 0.4749 0.8100 0.117 Uiso 1 1 calc R . .
H14B H 0.3984 0.5234 0.8105 0.117 Uiso 1 1 calc R . .
C15 C 0.5349(10) 0.5459(6) 0.8877(8) 0.076(3) Uani 1 1 d . . .
H15A H 0.5000 0.5253 0.9339 0.092 Uiso 1 1 calc R . .
H15B H 0.6181 0.5366 0.8904 0.092 Uiso 1 1 calc R . .
C16 C 0.5205(8) 0.6136(6) 0.8985(7) 0.068(3) Uani 1 1 d . . .
H16A H 0.5690 0.6344 0.8593 0.081 Uiso 1 1 calc R . .
H16B H 0.5500 0.6246 0.9535 0.081 Uiso 1 1 calc R . .
C17 C 0.2739(7) 0.5946(4) 0.9575(5) 0.045(2) Uani 1 1 d . . .
C18 C 0.2108(8) 0.5461(5) 0.9256(6) 0.055(3) Uani 1 1 d . . .
H18 H 0.2064 0.5392 0.8690 0.066 Uiso 1 1 calc R . .
C19 C 0.1520(8) 0.5065(5) 0.9801(7) 0.063(3) Uani 1 1 d . . .
H19 H 0.1090 0.4731 0.9596 0.076 Uiso 1 1 calc R . .
C20 C 0.1592(8) 0.5182(6) 1.0641(7) 0.067(3) Uani 1 1 d . . .
H20 H 0.1210 0.4924 1.1003 0.081 Uiso 1 1 calc R . .
C21 C 0.2209(9) 0.5664(6) 1.0934(6) 0.065(3) Uani 1 1 d . . .
H21 H 0.2241 0.5740 1.1499 0.078 Uiso 1 1 calc R . .
C22 C 0.2796(8) 0.6049(5) 1.0417(6) 0.056(3) Uani 1 1 d . . .
H22 H 0.3230 0.6378 1.0634 0.068 Uiso 1 1 calc R . .
C23 C 0.3667(8) 0.7269(5) 0.9272(5) 0.049(2) Uani 1 1 d . . .
C24 C 0.2651(10) 0.7579(5) 0.9415(7) 0.069(3) Uani 1 1 d . . .
H24 H 0.1937 0.7377 0.9336 0.083 Uiso 1 1 calc R . .
C25 C 0.2661(12) 0.8179(6) 0.9671(7) 0.076(3) Uani 1 1 d . . .
H25 H 0.1961 0.8378 0.9776 0.091 Uiso 1 1 calc R . .
C26 C 0.3695(16) 0.8486(7) 0.9774(7) 0.092(4) Uani 1 1 d . . .
H26 H 0.3701 0.8894 0.9951 0.110 Uiso 1 1 calc R . .
C27 C 0.4729(13) 0.8194(6) 0.9616(7) 0.085(4) Uani 1 1 d . . .
H27 H 0.5436 0.8405 0.9675 0.102 Uiso 1 1 calc R . .
C28 C 0.4717(10) 0.7590(6) 0.9373(7) 0.070(3) Uani 1 1 d . . .
H28 H 0.5420 0.7391 0.9273 0.084 Uiso 1 1 calc R . .
C29 C 0.2006(10) 0.8614(6) 0.7250(8) 0.067(3) Uani 1 1 d . . .
C30 C 0.0201(12) 0.4835(7) 0.6894(12) 0.097(5) Uani 1 1 d . . .
C31 C 0.8332(8) 0.6715(4) 0.9854(9) 0.159(8) Uani 1 1 d . . .
H31A H 0.7970 0.6311 0.9894 0.191 Uiso 1 1 calc R . .
H31B H 0.7913 0.6991 1.0211 0.191 Uiso 1 1 calc R . .
H1O1 H 0.0694 0.7010 0.8037 0.05(3) Uiso 1 1 d RD . .
H2O1 H 0.0726 0.6395 0.8234 0.14(6) Uiso 1 1 d RD . .
H1O2 H 0.1663 0.6883 0.6149 0.34(15) Uiso 1 1 d RD . .
H2O2 H 0.1204 0.6303 0.6245 0.25(11) Uiso 1 1 d RD . .
F1 F -0.0085(11) 0.4592(6) 0.6192(9) 0.202(6) Uani 1 1 d . . .
F2 F 0.1336(7) 0.4945(4) 0.6933(7) 0.150(4) Uani 1 1 d . . .
F3 F 0.0015(9) 0.4417(4) 0.7468(10) 0.186(6) Uani 1 1 d . . .
F4 F 0.2374(7) 0.8994(4) 0.6688(5) 0.112(3) Uani 1 1 d . . .
F5 F 0.1627(7) 0.8973(4) 0.7840(5) 0.105(2) Uani 1 1 d . . .
F6 F 0.2865(5) 0.8267(4) 0.7557(5) 0.104(3) Uani 1 1 d . . .
Cl1 Cl 0.9743(4) 0.6658(2) 1.0233(3) 0.1361(16) Uani 1 1 d . . .
Cl2 Cl 0.8136(4) 0.6960(3) 0.8893(3) 0.155(2) Uani 1 1 d . . .
S1 S -0.0610(2) 0.55165(13) 0.70814(18) 0.0583(7) Uani 1 1 d . . .
S2 S 0.0851(3) 0.81211(15) 0.6819(3) 0.0853(11) Uani 1 1 d . . .
