Structures of <i>trans</i>-[PtCl~2~(PBz~3~)~2~], <i>trans</i>-[PtI~2~(PBz~3~)~2~], <i>trans</i>-[Pt(NCS)~2~(PBz~3~)~2~]·0.5C~6~H~6~ and <i>trans</i>-[PdI~2~(PBz~3~)~2~]
Johansson, Maria H.; Otto, Stefanus; Oskarsson, Åke; Acta Crystallographica Section B 58 (2002) 244–250; doi:10.1107/S0108768101021395

data_2103294
_publ_section_title
;
 Structures of <i>trans</i>-[PtCl~2~(PBz~3~)~2~],
 <i>trans</i>-[PtI~2~(PBz~3~)~2~],
 <i>trans</i>-[Pt(NCS)~2~(PBz~3~)~2~]&#x00B7;0.5C~6~H~6~ and
 <i>trans</i>-[PdI~2~(PBz~3~)~2~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              244
_journal_page_last               250
_journal_paper_doi               10.1107/S0108768101021395
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         '[PdI2(PBz3)2]'
_chemical_formula_sum            'C42 H42 I2 P2 Pd'
_chemical_formula_weight         968.90
_chemical_name_common
trans-diiodobis(tribenzylphosphine)palladium(II)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.274(2)
_cell_length_b                   9.994(2)
_cell_length_c                   18.073(4)
_cell_measurement_reflns_used    3723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.3
_cell_volume                     1968.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17698
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'absorption corrections using SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.843
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    'H, riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8765
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                4496
_reflns_number_total             8765
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ns0007.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        1968.1(7)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               2103294
_cod_database_fobs_code          2103294