<i>trans</i>-Chloromethylbis(tri-<i>p</i>-tolylarsine)platinum(II)
Otto, S.; Roodt, A.; Acta Crystallographica Section C 52 (1996) 1636–1638; doi:10.1107/S0108270196000510

data_2005072
_publ_section_title
;
 <i>trans</i>-Chloromethylbis(tri-<i>p</i>-tolylarsine)platinum(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1636
_journal_page_last               1638
_journal_paper_doi               10.1107/S0108270196000510
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt Cl (C H3) (C21 H21 As)2]'
_chemical_formula_moiety         'Pt ( Cl )( C H3 ) [ As ( C6 H4 C H3 )3 ]2'
_chemical_formula_sum            'C43 H45 As2 Cl Pt'
_chemical_formula_weight         942.17
_chemical_name_systematic
;
trans-chloromethylbis(tri-p-tolylarsine)platinum(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.771(4)
_cell_length_b                   10.608(2)
_cell_length_c                   16.885(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      17
_cell_volume                     3899.5(12)
_computing_cell_refinement       'CAD-4 diffractometer software'
_computing_data_collection       'CAD-4 diffractometer software'
_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 CAD4'
_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  'not determined'
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3964
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type
; numerical integration  (Akselrud, Grin, Zavalii, Petcharsky & Fundamensky,
1989)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      1.592
_exptl_crystal_density_method    'flotation in NaI/H~2~O'
_exptl_crystal_description       'Thick plate'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.153
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.004(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_obs          0.0226
_refine_ls_shift/esd_max         -0.083
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_obs         0.0545
_reflns_number_observed          2282
_reflns_number_total             2282
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1292.cif
_cod_data_source_block           ptmpta
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 (12
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^)+(0.0475P)^2^] 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^)+(0.0475P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005072