Structural and electronic impact of fluorine in the ortho positions of triphenylphosphine and 1,2-bis(diphenylphosphino)ethane; a comparison of 2,6-difluorophenyl- with pentafluorophenyl-phosphines
Corcoran, Christopher; Fawcett, John; Friedrichs, Steffi; Holloway, John H.; Hope, Eric G.; Russell, David R.; Saunders, Graham C.; Stuart, Alison M.; Journal of the Chemical Society, Dalton Transactions  (2000) 161–; doi:10.1039/a907759f

data_7008992
_publ_section_title
;
 Structural and electronic impact of fluorine in the ortho positions of
 triphenylphosphine and 1,2-bis(diphenylphosphino)ethane; a comparison
 of 2,6-difluorophenyl- with pentafluorophenyl-phosphines
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              161
_journal_paper_doi               10.1039/a907759f
_journal_year                    2000
_chemical_formula_sum            'C24 H26 Cl2 F4 P2 Pt'
_chemical_formula_weight         718.38
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.58(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.152(10)
_cell_length_b                   10.867(4)
_cell_length_c                   19.251(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      4.93
_cell_volume                     2674(2)
_computing_cell_refinement       'XSCANS (Fait, 1991)'
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'XSCANS (Fait, 1991)'
_computing_molecular_graphics    'SHELXTL/PC ver5.0(Sheldrick, 1996)'
_computing_publication_material  'SHELXTL/PC ver5.0(Sheldrick, 1996)'
_computing_structure_refinement  'SHELXTL/PC ver5.0(Sheldrick, 1996)'
_computing_structure_solution    'SHELXTL/PC ver5.0(Sheldrick, 1996)'
_diffrn_ambient_temperature      190(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6316
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 1000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   'psi-scans (XEMP; SHELXTL/PC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.355
_refine_diff_density_min         -5.193
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_obs          0.0653
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+3.9476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1918
_refine_ls_wR_factor_obs         0.1674
_reflns_number_observed          4029
_reflns_number_total             5500
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907759f.txt
_cod_data_source_block           9834
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+3.9476P] 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^)+(0.1263P)^2^+3.9476P] 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        2674.4(23)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008992