<i>trans</i>-Dichlorobis[tris(pentafluorophenyl)phosphane]palladium(II)
Bertsch-Frank, B.; Frank, W.; Acta Crystallographica Section C 52 (1996) 328–330; doi:10.1107/S0108270195011061

data_2004508
_publ_section_title
;
 <i>trans</i>-Dichlorobis[tris(pentafluorophenyl)phosphane]palladium(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              328
_journal_page_last               330
_journal_paper_doi               10.1107/S0108270195011061
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (C18 F15 P)2]'
_chemical_formula_sum            'C36 Cl2 F30 P2 Pd'
_chemical_formula_weight         1241.60
_chemical_name_systematic
;
trans-dichlorobis(tris(pentafluorophenyl)phosphane)palladium(II)
;
_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                102.98(2)
_cell_angle_beta                 113.68(2)
_cell_angle_gamma                106.92(2)
_cell_formula_units_Z            1
_cell_length_a                   9.502(2)
_cell_length_b                   11.252(2)
_cell_length_c                   11.602(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      9.8
_cell_volume                     1000.9(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Stoe-Siemens AED-2 four-circle diffractometer
;
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4590
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   '\y-scan method'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.239
_refine_ls_goodness_of_fit_obs   1.402
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_restrained_S_obs      1.402
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.370
_refine_ls_shift/esd_mean        0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_obs         0.0656
_reflns_number_observed          3029
_reflns_number_total             4590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1069.cif
_cod_data_source_block           1
_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^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1000.9(3)
_cod_database_code               2004508