<i>trans</i>-Diiodobis(triphenylarsine-<i>As</i>)platinum(II)
Otto, S.; Roodt, A.; Acta Crystallographica Section C 53 (1997) 280–282; doi:10.1107/S0108270196013844

data_2005963
_publ_section_title
;
 <i>trans</i>-Diiodobis(triphenylarsine-<i>As</i>)platinum(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              280
_journal_page_last               282
_journal_paper_doi               10.1107/S0108270196013844
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pt I2 (C18 H15 As)2]'
_chemical_formula_moiety         '[Pt(I)~2~(As(C~6~H~5~)~3~)~2~]'
_chemical_formula_sum            'C36 H30 As2 I2 Pt'
_chemical_formula_weight         1061.37
_chemical_name_systematic
;
Trans-Diiodobis(triphenylarsine)platinum(II): Correlation of
structural cis effect
;
_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
_cell_angle_alpha                84.71(3)
_cell_angle_beta                 77.78(3)
_cell_angle_gamma                78.42(3)
_cell_formula_units_Z            2
_cell_length_a                   10.433(4)
_cell_length_b                   12.538(5)
_cell_length_c                   13.270(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     1659.7(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROFIT (Streltzov & Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD 4'
_diffrn_measurement_method       \q/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3072
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  0.198
_exptl_absorpt_correction_T_min  0.109
_exptl_absorpt_correction_type
'Empirical (Akselrud, Grim, Zavalii, Pecharsky & Fundamuntsky, 1989)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      2.096
_exptl_crystal_density_method
'flotation in tallous carbonate/formic acid 85%'
_exptl_crystal_description       Cubes
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment
'H atoms calculated riding on adjacent carbon atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         -0.081
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^+20.7310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1143
_refine_ls_wR_factor_obs         0.1143
_reflns_number_observed          2900
_reflns_number_total             3072
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ab1414.cif
_cod_data_source_block           ptiasp
_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.

'_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 (10
times).

'_geom_angle_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 (16
times).

'_geom_torsion_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 (6
times).

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^)+(0.0772P)^2^+20.7310P] 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^)+(0.0772P)^2^+20.7310P] 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        1659.7(1.1)
_cod_database_code               2005963