#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102046
loop_
_publ_author_name
'Johansson, Maria H.'
'Otto, Stefanus'
'Roodt, Andreas'
'Oskarsson, Åke'
_publ_section_title
;
 Packing effects on the geometry of neutral platinum(II) complexes due
 to solvate molecules: the structure of
 trans-dichlorobis(triphenylarsine)platinum(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              226
_journal_page_last               233
_journal_paper_doi               10.1107/S0108768199014500
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '[PtCl2(As(C6H5)3)2].C2H4Cl2'
_chemical_formula_sum            'C38 H34 As2 Cl4 Pt'
_chemical_formula_weight         977.38
_chemical_name_common            trans-dichlorobistriphenylarsineplatinum(II)
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.70(3)
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                98.77(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3899(19)
_cell_length_b                   9.5481(19)
_cell_length_c                   11.931(2)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     915.6(5)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .964
_diffrn_measured_fraction_theta_max .873
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0278
_diffrn_reflns_av_sigmaI/netI    .0606
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7759
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        .00
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  .660
_exptl_absorpt_correction_T_min  .385
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             474
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.039
_refine_diff_density_min         -2.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .916
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .916
_refine_ls_R_factor_all          .0520
_refine_ls_R_factor_gt           .0390
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0976
_reflns_number_gt                4450
_reflns_number_total             5381
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ns0002.cif
_cod_data_source_block           3
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        915.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Pt .0000 .0000 .0000 .03061(8) Uani d S 1 Pt
As1 .00732(5) .00983(5) .20603(4) .03185(10) Uani d . 1 As
Cl1 .21106(14) .22005(14) .09831(12) .0461(3) Uani d . 1 Cl
Cl3 .4442(3) -.2923(3) .0902(2) .1072(7) Uani d . 1 Cl
C111 -.1572(5) .0854(5) .2469(4) .0362(9) Uani d . 1 C
C112 -.1527(7) .1352(7) .3720(5) .0537(13) Uani d . 1 C
H112 -.0675 .1358 .4383 .064 Uiso calc R 1 H
C113 -.2747(8) .1841(7) .3981(6) .0623(16) Uani d . 1 C
H113 -.2726 .2154 .4815 .075 Uiso calc R 1 H
C114 -.4002(7) .1862(6) .2995(6) .0551(13) Uani d . 1 C
H114 -.4840 .2158 .3160 .066 Uiso calc R 1 H
C115 -.4001(6) .1444(7) .1771(6) .0553(13) Uani d . 1 C
H115 -.4822 .1495 .1118 .066 Uiso calc R 1 H
C116 -.2787(6) .0949(6) .1510(5) .0462(11) Uani d . 1 C
H116 -.2790 .0678 .0684 .055 Uiso calc R 1 H
C121 -.0156(5) -.1910(5) .2143(4) .0371(9) Uani d . 1 C
C122 .0674(8) -.2830(6) .1635(6) .0572(14) Uani d . 1 C
H122 .1285 -.2491 .1243 .069 Uiso calc R 1 H
C123 .0607(9) -.4252(7) .1701(7) .0711(19) Uani d . 1 C
H123 .1195 -.4856 .1382 .085 Uiso calc R 1 H
C124 -.0333(10) -.4764(7) .2240(7) .078(2) Uani d . 1 C
H124 -.0403 -.5736 .2262 .093 Uiso calc R 1 H
C125 -.1173(8) -.3866(8) .2750(7) .0706(18) Uani d . 1 C
H125 -.1792 -.4219 .3131 .085 Uiso calc R 1 H
C126 -.1096(6) -.2424(6) .2695(5) .0500(12) Uani d . 1 C
H126 -.1672 -.1813 .3027 .060 Uiso calc R 1 H
C131 .1922(5) .1406(5) .3632(4) .0377(9) Uani d . 1 C
C132 .2853(6) .0776(7) .4343(5) .0513(12) Uani d . 1 C
H132 .2619 -.0297 .4065 .062 Uiso calc R 1 H
C133 .4149(7) .1737(8) .5482(6) .0637(16) Uani d . 1 C
H133 .4779 .1306 .5959 .076 Uiso calc R 1 H
C134 .4487(7) .3312(8) .5889(6) .0646(16) Uani d . 1 C
H134 .5351 .3958 .6644 .078 Uiso calc R 1 H
C135 .3551(8) .3938(7) .5185(6) .0672(17) Uani d . 1 C
H135 .3781 .5011 .5469 .081 Uiso calc R 1 H
C136 .2276(7) .2999(6) .4064(6) .0554(13) Uani d . 1 C
H136 .1649 .3439 .3595 .067 Uiso calc R 1 H
C1 .4678(12) -.5151(18) .0325(11) .186(7) Uani d . 1 C
H1A .5343 -.5354 .1023 .223 Uiso calc R 1 H
H1B .3689 -.5964 -.0172 .223 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As .0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl1 Pt Cl1 2 . 180.0
Cl1 Pt As1 2 2 91.69(5)
Cl1 Pt As1 . 2 88.31(5)
Cl1 Pt As1 2 . 88.31(5)
Cl1 Pt As1 . . 91.69(5)
As1 Pt As1 2 . 180.0
C111 As1 C121 . . 106.49(19)
C111 As1 C131 . . 102.01(19)
C121 As1 C131 . . 102.07(19)
C111 As1 Pt . . 112.02(14)
C121 As1 Pt . . 112.99(14)
C131 As1 Pt . . 119.83(13)
C116 C111 C112 . . 119.5(4)
C116 C111 As1 . . 119.3(3)
C112 C111 As1 . . 121.2(4)
C113 C112 C111 . . 120.1(5)
C112 C113 C114 . . 119.8(5)
C115 C114 C113 . . 119.7(5)
C114 C115 C116 . . 120.3(5)
C111 C116 C115 . . 120.3(5)
C122 C121 C126 . . 120.0(5)
C122 C121 As1 . . 117.5(4)
C126 C121 As1 . . 122.5(4)
C121 C122 C123 . . 120.4(6)
C124 C123 C122 . . 119.5(7)
C123 C124 C125 . . 121.0(6)
C124 C125 C126 . . 119.7(6)
C121 C126 C125 . . 119.4(6)
C132 C131 C136 . . 119.1(5)
C132 C131 As1 . . 121.5(4)
C136 C131 As1 . . 119.4(4)
C131 C132 C133 . . 120.4(5)
C134 C133 C132 . . 119.7(6)
C133 C134 C135 . . 119.9(5)
C134 C135 C136 . . 120.8(6)
C135 C136 C131 . . 120.2(5)
C1 C1 Cl3 2_645 . 88.5(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt Cl1 2 2.3086(17)
Pt Cl1 . 2.3086(17)
Pt As1 2 2.4068(6)
Pt As1 . 2.4068(6)
As1 C111 . 1.929(4)
As1 C121 . 1.936(4)
As1 C131 . 1.952(5)
Cl3 C1 . 2.074(18)
C111 C116 . 1.379(6)
C111 C112 . 1.390(7)
C112 C113 . 1.384(7)
C113 C114 . 1.389(8)
C114 C115 . 1.378(8)
C115 C116 . 1.381(7)
C121 C122 . 1.376(7)
C121 C126 . 1.380(7)
C122 C123 . 1.380(8)
C123 C124 . 1.366(11)
C124 C125 . 1.373(10)
C125 C126 . 1.392(8)
C131 C132 . 1.373(7)
C131 C136 . 1.378(7)
C132 C133 . 1.397(8)
C133 C134 . 1.365(9)
C134 C135 . 1.367(9)
C135 C136 . 1.374(8)
C1 C1 2_645 1.201(18)
