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_4073122
_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            'C35 H16 Cl2 F19 P2 Rh'
_chemical_formula_weight         1033.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6421(13)
_cell_length_b                   12.4541(11)
_cell_length_c                   19.7153(17)
_cell_measurement_reflns_used    7454
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.38
_cell_volume                     3595.2(5)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0753
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40403
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(3)
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     537
_refine_ls_number_reflns         8342
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_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0392P)^2^+2.9595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6392
_reflns_number_total             8342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070089irom20070130_084240.cif
_cod_data_source_block           gcs901am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pna2(1)
_cod_database_code               4073122