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_7003095
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H44 Cl2 F6 P2 Pt1'
_chemical_formula_sum            'C28 H44 Cl2 F6 P2 Pt'
_chemical_formula_weight         822.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-06-06T09:11:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.5780(10)
_cell_angle_beta                 70.0010(10)
_cell_angle_gamma                63.9810(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2760(2)
_cell_length_b                   11.6583(2)
_cell_length_c                   14.9767(3)
_cell_measurement_reflns_used    7578
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1646.86(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.425283E-1
_diffrn_orient_matrix_UB_12      -0.693133E-1
_diffrn_orient_matrix_UB_13      0.486639E-1
_diffrn_orient_matrix_UB_21      0.880612E-1
_diffrn_orient_matrix_UB_22      0.127141E-1
_diffrn_orient_matrix_UB_23      -0.30713E-1
_diffrn_orient_matrix_UB_31      -0.297042E-1
_diffrn_orient_matrix_UB_32      0.657233E-1
_diffrn_orient_matrix_UB_33      0.428289E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_unetI/netI     0.04
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7530
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.57
_exptl_absorpt_correction_T_max  0.7403
_exptl_absorpt_correction_T_min  0.4934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.042
_refine_diff_density_min         -3.02
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0869P)^2^+5.3673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                5104
_reflns_number_total             7530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711825b.txt
_cod_data_source_block           al
_cod_database_code               7003095