#------------------------------------------------------------------------------
#$Date: 2014-04-28 17:49:22 +0300 (Mon, 28 Apr 2014) $
#$Revision: 111986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000020.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_1000020
loop_
_publ_author_name
'Otto, Stefanus'
'Muller, Alfred Johannes'
_publ_section_title
;
cis-Dichlorobis(triethylarsine)platinum(II) and
cis-dichlorobis(triethylphosphine)platinum(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1405
_journal_page_last               1407
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt Cl2 (C6 H15 As)2]'
_chemical_formula_moiety         'C12 H30 As2 Cl2 Pt'
_chemical_formula_sum            'C12 H30 As2 Cl2 Pt'
_chemical_formula_weight         590.19
_chemical_name_systematic
;
cis-dichlorobis(triethylarsine)platinum(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0566(16)
_cell_length_b                   17.754(4)
_cell_length_c                   13.083(3)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      2.29
_cell_volume                     1866.4(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .917
_diffrn_measured_fraction_theta_max .917
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0708
_diffrn_reflns_av_sigmaI/netI    .0642
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19330
_diffrn_reflns_theta_full        31.93
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu    11.306
_exptl_absorpt_correction_T_max  .651
_exptl_absorpt_correction_T_min  .328
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          .119
_exptl_crystal_size_mid          .112
_exptl_crystal_size_min          .038
_refine_diff_density_max         1.139
_refine_diff_density_min         -2.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .930
_refine_ls_R_factor_all          .0584
_refine_ls_R_factor_gt           .0343
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0661
_refine_ls_wR_factor_ref         .0720
_reflns_number_gt                4285
_reflns_number_total             5905
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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_database_code               1000020
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt .23175(2) .197343(9) .191580(13) .02951(6) Uani d . 1 Pt . .
As1 .34578(5) .07684(2) .22491(3) .03068(10) Uani d . 1 As . .
As2 .48241(6) .26115(2) .16514(4) .03327(11) Uani d . 1 As . .
Cl1 .08491(18) .31085(7) .17214(12) .0565(4) Uani d . 1 Cl . .
Cl2 -.01854(15) .13713(8) .22449(12) .0573(4) Uani d . 1 Cl . .
C111 .5813(6) .0591(2) .2122(4) .0434(12) Uani d . 1 C . .
H11A .6046 .0683 .1415 .059(5) Uiso calc R 1 H . .
H11B .6439 .0958 .2542 .059(5) Uiso calc R 1 H . .
C112 .6456(7) -.0192(3) .2422(5) .0681(18) Uani d . 1 C . .
H11C .6388 -.0264 .3145 .092(5) Uiso calc R 1 H . .
H11D .7594 -.0238 .2258 .092(5) Uiso calc R 1 H . .
H11E .5792 -.0565 .2053 .092(5) Uiso calc R 1 H . .
C121 .3091(7) .0442(3) .3639(4) .0455(12) Uani d . 1 C . .
H12A .1903 .0427 .3717 .059(5) Uiso calc R 1 H . .
H12B .3520 -.0065 .3739 .059(5) Uiso calc R 1 H . .
C122 .3904(10) .0946(4) .4449(4) .081(2) Uani d . 1 C . .
H12C .5083 .0957 .4383 .092(5) Uiso calc R 1 H . .
H12D .3690 .0756 .5114 .092(5) Uiso calc R 1 H . .
H12E .3460 .1445 .4368 .092(5) Uiso calc R 1 H . .
C131 .2339(7) -.0035(3) .1456(4) .0482(13) Uani d . 1 C . .
H13A .2885 -.0509 .1636 .059(5) Uiso calc R 1 H . .
H13B .1199 -.0070 .1643 .059(5) Uiso calc R 1 H . .
C132 .2333(9) .0077(4) .0309(5) .0701(18) Uani d . 1 C . .
H13C .1811 .0549 .0125 .092(5) Uiso calc R 1 H . .
H13D .1727 -.0326 -.0036 .092(5) Uiso calc R 1 H . .
H13E .3457 .0079 .0111 .092(5) Uiso calc R 1 H . .
C211 .4630(7) .3668(3) .1233(4) .0542(14) Uani d . 1 C . .
H21A .3913 .3925 .1684 .059(5) Uiso calc R 1 H . .
H21B .5721 .3900 .1321 .059(5) Uiso calc R 1 H . .
C212 .3950(9) .3786(3) .0145(5) .0706(18) Uani d . 1 C . .
H21C .4748 .3615 -.0313 .092(5) Uiso calc R 1 H . .
H21D .3729 .4312 .0031 .092(5) Uiso calc R 1 H . .
H21E .2936 .3505 .0023 .092(5) Uiso calc R 1 H . .
C221 .6271(6) .2693(3) .2907(4) .0514(14) Uani d . 1 C . .
H22A .6623 .2193 .3128 .059(5) Uiso calc R 1 H . .
H22B .7257 .2977 .2766 .059(5) Uiso calc R 1 H . .
C222 .5421(9) .3078(3) .3771(5) .0688(18) Uani d . 1 C . .
H22C .5240 .3600 .3606 .092(5) Uiso calc R 1 H . .
H22D .6116 .3038 .4397 .092(5) Uiso calc R 1 H . .
H22E .4371 .2838 .3855 .092(5) Uiso calc R 1 H . .
C231 .6287(6) .2227(3) .0649(4) .0400(11) Uani d . 1 C . .
H23A .7011 .2631 .0454 .059(5) Uiso calc R 1 H . .
H23B .6985 .1834 .0967 .059(5) Uiso calc R 1 H . .
C232 .5369(8) .1912(3) -.0309(5) .0606(16) Uani d . 1 C . .
H23C .4677 .1500 -.0127 .092(5) Uiso calc R 1 H . .
H23D .6159 .1737 -.0770 .092(5) Uiso calc R 1 H . .
H23E .4690 .2299 -.0637 .092(5) Uiso calc R 1 H . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt .02428(9) .03401(9) .03033(9) .00395(7) .00265(6) .00006(7)
As1 .0277(2) .0305(2) .0341(2) .00035(17) .00402(18) .00045(18)
As2 .0317(2) .0325(2) .0359(2) -.00120(18) .00457(19) -.00042(19)
Cl1 .0492(8) .0485(7) .0729(10) .0213(6) .0117(7) .0099(6)
Cl2 .0249(6) .0626(8) .0854(10) .0004(6) .0094(6) .0121(7)
C111 .034(3) .034(2) .064(3) .005(2) .013(2) .006(2)
C112 .049(3) .058(3) .100(5) .025(3) .022(3) .030(3)
C121 .049(3) .048(3) .040(3) .001(2) .010(2) .007(2)
C122 .129(7) .073(4) .040(3) -.008(4) -.003(4) -.002(3)
C131 .048(3) .041(3) .055(3) -.005(2) -.005(2) -.008(2)
C132 .081(5) .077(4) .051(4) -.012(4) -.004(3) -.016(3)
C211 .064(4) .036(3) .064(4) -.001(2) .015(3) .004(3)
C212 .095(5) .053(3) .065(4) .017(3) .017(4) .016(3)
C221 .043(3) .051(3) .057(3) -.001(2) -.010(3) -.004(3)
C222 .078(5) .084(4) .044(3) .002(3) -.002(3) -.019(3)
C231 .034(3) .044(2) .044(3) .001(2) .013(2) .005(2)
C232 .071(4) .059(3) .053(4) .002(3) .019(3) -.011(3)
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl1 . 2.3412(12) yes
Pt Cl2 . 2.3498(13) yes
Pt As1 . 2.3563(6) yes
Pt As2 . 2.3630(6) yes
As1 C111 . 1.942(5) yes
As1 C131 . 1.946(4) yes
As1 C121 . 1.952(5) yes
As2 C221 . 1.949(5) yes
As2 C231 . 1.950(5) yes
As2 C211 . 1.957(5) yes
C111 C112 . 1.525(6) ?
C111 H11A . .9700 ?
C111 H11B . .9700 ?
C112 H11C . .9600 ?
C112 H11D . .9600 ?
C112 H11E . .9600 ?
C121 C122 . 1.500(7) ?
C121 H12A . .9700 ?
C121 H12B . .9700 ?
C122 H12C . .9600 ?
C122 H12D . .9600 ?
C122 H12E . .9600 ?
C131 C132 . 1.514(8) ?
C131 H13A . .9700 ?
C131 H13B . .9700 ?
C132 H13C . .9600 ?
C132 H13D . .9600 ?
C132 H13E . .9600 ?
C211 C212 . 1.501(8) ?
C211 H21A . .9700 ?
C211 H21B . .9700 ?
C212 H21C . .9600 ?
C212 H21D . .9600 ?
C212 H21E . .9600 ?
C221 C222 . 1.525(8) ?
C221 H22A . .9700 ?
C221 H22B . .9700 ?
C222 H22C . .9600 ?
C222 H22D . .9600 ?
C222 H22E . .9600 ?
C231 C232 . 1.515(7) ?
C231 H23A . .9700 ?
C231 H23B . .9700 ?
C232 H23C . .9600 ?
C232 H23D . .9600 ?
C232 H23E . .9600 ?