Synthesis of Piano Stool Complexes Employing the Pentafluorophenyl-Substituted Diphosphine (C6F5)2PCH2P(C6F5)2and the Effect of Phosphine Modifiers on Hydrogen Transfer Catalysis
Marr, Andrew C.; Nieuwenhuyzen, Mark; Pollock, Ciara L.; Saunders, Graham C.; Organometallics 26 (2007) 2659–; doi:10.1021/om070089i

data_4073127
_publ_section_title
;
 Synthesis of Piano Stool Complexes Employing the
 Pentafluorophenyl-Substituted Diphosphine (C6F5)2PCH2P(C6F5)2and the
 Effect of Phosphine Modifiers on Hydrogen Transfer Catalysis
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2659
_journal_paper_doi               10.1021/om070089i
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C34 H14 Cl4 F20 P2 Ru2'
_chemical_formula_weight         1208.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.793(6)
_cell_angle_beta                 92.372(6)
_cell_angle_gamma                104.433(6)
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_cell_length_b                   11.037(5)
_cell_length_c                   18.457(7)
_cell_measurement_reflns_used    2069
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_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.22
_cell_volume                     1973.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1942
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14571
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2547
_reflns_number_gt                2850
_reflns_number_total             6927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070089irom20070130_084404.cif
_cod_data_source_block           ca102m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        1973.2(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073127