Carbon–fluorine bond activation in the reactions between 1,2-bis[bis(2,6-difluorophenyl)phosphino]ethane and [{MCl(μ-Cl)(η5-C5Me5)}2] (M = Rh or Ir)
Fawcett, John; Friedrichs, Steffi; Holloway, John H.; Hope, Eric G.; McKee, Vickie; Nieuwenhuyzen, Mark; Russell, David R.; Saunders, Graham C.; Journal of the Chemical Society, Dalton Transactions  (1998) 1477–; doi:10.1039/a800515j

data_7028178
_publ_section_title
;
 Carbon--fluorine bond activation in the reactions between
 1,2-bis[bis(2,6-difluorophenyl)phosphino]ethane and
 [{MCl(\m-Cl)(\h5-C5Me5)}2] (M&#x2005;=&#x2005;Rh or Ir)
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1477
_journal_paper_doi               10.1039/a800515j
_journal_year                    1998
_chemical_formula_sum            'C26 H16 F8 P2'
_chemical_formula_weight         542.33
_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                117.15(1)
_cell_angle_beta                 93.32(1)
_cell_angle_gamma                98.07(1)
_cell_formula_units_Z            1
_cell_length_a                   7.372(1)
_cell_length_b                   9.458(1)
_cell_length_c                   9.846(1)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.1
_cell_volume                     598.99(14)
_computing_cell_refinement       'XSCANS (Fait,1991)'
_computing_data_collection       'XSCANS (Fait,1991)'
_computing_data_reduction        'XSCANS (Fait,1991)'
_computing_molecular_graphics    'SHELXtl/pc (Sheldrick, 1990)'
_computing_publication_material  'SHELXtl/pc (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0073
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2254
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.175
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_restrained_S_obs      1.208
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.3288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1261
_refine_ls_wR_factor_obs         0.1209
_reflns_number_observed          1566
_reflns_number_total             1780
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            j800515sup1.cif
_cod_data_source_block           96111
_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^)+(0.0532P)^2^+0.3288P] 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^)+(0.0532P)^2^+0.3288P] 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        598.99(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028178