Packing effects on the geometry of neutral platinum(II) complexes due to solvate molecules: the structure of <i>trans</i>-dichlorobis(triphenylarsine)platinum(II)
Johansson, Maria H.; Otto, Stefanus; Roodt, Andreas; Oskarsson, Åke; Acta Crystallographica Section B 56 (2000) 226–233; doi:10.1107/S0108768199014500

data_2102045
_publ_section_title
;
 Packing effects on the geometry of neutral platinum(II) complexes due
 to solvate molecules: the structure of
 <i>trans</i>-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].2CH2Cl2'
_chemical_formula_sum            'C38 H34 As2 Cl6 Pt'
_chemical_formula_weight         1048.28
_chemical_name_common            trans-dichlorobistriphenylarsineplatinum(II)
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.582(4)
_cell_length_b                   8.1460(16)
_cell_length_c                   23.491(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3938.5(14)
_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 .872
_diffrn_measured_fraction_theta_max .872
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0264
_diffrn_reflns_av_sigmaI/netI    .0218
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35863
_diffrn_reflns_theta_full        34.34
_diffrn_reflns_theta_max         34.34
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        .00
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_T_max  .280
_exptl_absorpt_correction_T_min  .172
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .23
_refine_diff_density_max         .853
_refine_diff_density_min         -.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          .0569
_refine_ls_R_factor_gt           .0316
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+3.4151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0670
_reflns_number_gt                5609
_reflns_number_total             7901
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ns0002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+3.4151P] 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^)+(0.0164P)^2^+3.4151P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2102045