The coordination chemistry of perfluorovinyl substituted phosphine ligands, a crystallographic and spectroscopic study. Co-crystallisation of both cis- and trans-isomers of [PtCl2{PiPr2(CFCF2)}2] within the same unit cell
Barnes, Nicholas A.; Brisdon, Alan K.; Brown, F. R. William; Cross, Wendy I.; Herbert, Christopher J.; Pritchard, Robin G.; Sadiq, Ghazala; Dalton Transactions  (2008) 101–; doi:10.1039/b711825b

data_7003087
_publ_section_title
;
 The coordination chemistry of perfluorovinyl substituted phosphine
 ligands, a crystallographic and spectroscopic study.
 Co-crystallisation of both cis- and trans-isomers of
 [PtCl2{PiPr2(CF&#xE001;CF2)}2] within the same unit cell
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              101
_journal_paper_doi               10.1039/b711825b
_journal_year                    2008
_chemical_formula_moiety         'C16 H28 Cl2 F6 P2 Pd1'
_chemical_formula_sum            'C16 H28 Cl2 F6 P2 Pd'
_chemical_formula_weight         573.62
_chemical_name_systematic
;
trans-bis(diisopropylperfluorovinylphoshine)palladium(II)chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.593(12)
_cell_angle_beta                 77.717(16)
_cell_angle_gamma                70.897(16)
_cell_formula_units_Z            1
_cell_length_a                   8.090(2)
_cell_length_b                   8.3232(14)
_cell_length_c                   9.2824(13)
_cell_measurement_temperature    203(2)
_cell_volume                     574.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.0137
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2152
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.7914
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 5
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.722
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1592P)^2^+0.3158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                1994
_reflns_number_total             2152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711825b.txt
_cod_data_source_block           PdCliPr2pfv
_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 
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_cod_original_cell_volume        574.08(19)
_cod_database_code               7003087