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_2102046
_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].C2H4Cl2'
_chemical_formula_sum            'C38 H34 As2 Cl4 Pt'
_chemical_formula_weight         977.38
_chemical_name_common            trans-dichlorobistriphenylarsineplatinum(II)
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                109.70(3)
_cell_angle_beta                 108.26(3)
_cell_angle_gamma                98.77(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3899(19)
_cell_length_b                   9.5481(19)
_cell_length_c                   11.931(2)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     915.6(5)
_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 .964
_diffrn_measured_fraction_theta_max .873
_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  .0278
_diffrn_reflns_av_sigmaI/netI    .0606
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7759
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        .00
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  .660
_exptl_absorpt_correction_T_min  .385
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             474
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.039
_refine_diff_density_min         -2.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .916
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .916
_refine_ls_R_factor_all          .0520
_refine_ls_R_factor_gt           .0390
_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^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0976
_reflns_number_gt                4450
_reflns_number_total             5381
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ns0002.cif
_cod_data_source_block           3
_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.

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^)+(0.0557P)^2^+0.0000P] 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^)+(0.0557P)^2^+0.0000P] 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        915.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102046