Synthesis and co-ordination chemistry of perfluorovinyl phosphine derivatives. Single crystal structures of PPh(CFCF2)2, cis-[PtCl2{PPh2(CFCF2)}2] and [{AuCl[PPh2(CFCF2)]}2]
Banger, Kulbinder K.; Banham, Russell P.; Brisdon, Alan K.; Cross, Wendy I.; Damant, Greame; Parsons, Simon; Pritchard, Robin G.; Sousa-Pedrares, Antonio; Journal of the Chemical Society, Dalton Transactions  (1999) 427–; doi:10.1039/a806535g

data_7027077
_publ_section_title
;
 Synthesis and co-ordination chemistry of perfluorovinyl phosphine
 derivatives. Single crystal structures of PPh(CF&#xE006;CF2)2,
 cis-[PtCl2{PPh2(CF&#xE006;CF2)}2] and [{AuCl[PPh2(CF&#xE006;CF2)]}2]
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              427
_journal_paper_doi               10.1039/a806535g
_journal_year                    1999
_chemical_formula_moiety         PhP(CF=CF2)2
_chemical_formula_sum            'C10 H5 F6 P'
_chemical_formula_weight         270.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'Calculated positions'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.486(2)
_cell_length_b                   26.719(7)
_cell_length_c                   10.717(3)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2143.6(10)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device
; 
Stoe Stadi-4 diffractometer with 
Oxford Cryosystems variable temperature device. 
;
_diffrn_measurement_method       'Omega-theta with learnt-profile (Clegg)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8581
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.0490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1048
_refine_ls_wR_factor_obs         0.0899
_reflns_number_observed          2664
_reflns_number_total             3768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806535gsup1.cif
_cod_data_source_block           phpcf2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+1.0490P] 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^)+(0.0402P)^2^+1.0490P] 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        2143.5(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7027077