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_7026997
_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            'C46 H27 Cl2 F39 P Rh'
_chemical_formula_weight         1525.46
_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                 93.43(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.911(3)
_cell_length_b                   45.183(13)
_cell_length_c                   15.330(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_volume                     5470(3)
_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      150(2)
_diffrn_measurement_device       'Enraf Nonius FAST system'
_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  0.1835
_diffrn_reflns_av_sigmaI/netI    0.2303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21472
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.390
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.390
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_obs          0.0787
_refine_ls_shift/esd_max         -0.036
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1828
_refine_ls_wR_factor_obs         0.1679
_reflns_number_observed          3954
_reflns_number_total             8258
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805141Ksup1.cif
_cod_data_source_block           3
_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:

'_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^)+(0.0561P)^2^+0.0000P] 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^)+(0.0561P)^2^+0.0000P] 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        5469.8(27)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026997