cis-Dichlorobis(triethylarsine)platinum(II) and cis-dichlorobis(triethylphosphine)platinum(II)
Otto, Stefanus; Muller, Alfred Johannes; Acta Crystallographica, Section C: Crystal Structure Communications 57 (2001) 1405–1407; doi:10.1107/S0108270101016043

data_2012394
_publ_section_title
;
 cis-Dichlorobis(triethylarsine)platinum(II) and
 cis-dichlorobis(triethylphosphine)platinum(II)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1405
_journal_page_last               1407
_journal_paper_doi               10.1107/S0108270101016043
_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_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        '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_detector_area_resol_mean ?
_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_%        none
_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
_exptl_special_details
;
For both complexes, the intensity data were collected on a Siemens SMART CCD
diffractometer using an exposure time of 15 s per frame for (I) and 20
s per frame for (II). A total of 1890 frames with a frame width of 0.25\%
were collected for (I) and 2250 frames with a frame width of 0.20\% were
collected for (II).  A completeness of 98.9% was accomplished up to \q =
30.50\% for (I), while the completeness was 99.0% at \q = 30.51\% for (II).
The first 50 frames were recollected at the end of each data collection to
check for decay; no decay was found for either data collection.
;
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_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
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_gt                4285
_reflns_number_total             5905
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
 Adding additional information after consulting the original
 supplementary material.

 Antanas Vaitkus,
 2018-08-13

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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012394