Platinum group metal complexes of arylphosphine ligands containing perfluoroalkyl ponytails; crystal structures of [RhCl2(η5-C5Me5){P(C6H4C6F13-4)3}] and cis- and trans-[PtCl2{P(C6H4C6F13-4)3}2]
Fawcett, John; G. Hope, Eric; Kemmitt, Raymond D. W.; Paige, Danny R.; Russell, David R.; M. Stuart, Alison; Stuart, M.; Journal of the Chemical Society, Dalton Transactions  (1998) 3751–; doi:10.1039/a805141k

data_7026998
_publ_section_title
;
 Platinum group metal complexes of arylphosphine ligands containing
 perfluoroalkyl ponytails; crystal structures of
 [RhCl2(\h5-C5Me5){P(C6H4C6F13-4)3}] and cis- and
 trans-[PtCl2{P(C6H4C6F13-4)3}2]
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3751
_journal_paper_doi               10.1039/a805141k
_journal_year                    1998
_chemical_formula_sum            'C108 H36 Cl3 F117 P3 Pt1.5'
_chemical_formula_weight         4048.26
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                101.17(1)
_cell_angle_beta                 100.47(1)
_cell_angle_gamma                92.76(1)
_cell_formula_units_Z            2
_cell_length_a                   18.254(2)
_cell_length_b                   19.180(2)
_cell_length_c                   20.290(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      3.04
_cell_volume                     6827.5(13)
_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      120(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30707
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   'psi scan (XEMP; SHELXTL/PC ver5.0)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         27920
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_obs          0.0816
_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^)+(0.0868P)^2^+70.7680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2164
_refine_ls_wR_factor_obs         0.1817
_reflns_number_observed          17725
_reflns_number_total             27923
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805141Ksup1.cif
_cod_data_source_block           16
_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 2.4.2 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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+70.7680P] 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^)+(0.0868P)^2^+70.7680P] 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        6827.5(12)
_cod_original_sg_symbol_H-M      P(-)1
_cod_original_formula_sum        'C108 H36 Cl3 F117 P3 Pt1.50'
_cod_database_code               7026998