Synthesis, Structures, and Properties of the Phosphonium-1-indenylide (PHIN) Ligands 1-C9H6PPh3, 1-C9H6PMePh2, and 1-C9H6PMe2Ph and of the Corresponding Ruthenium(II) Complexes [Ru(η5-C5H5)(η5-PHIN)]PF6
Fowler, Kevin G.; Littlefield, Shalyn L.; Baird, Michael C.; Budzelaar, Peter H. M.; Organometallics 30 (2011) 6098–; doi:10.1021/om200545j

data_4065054
_publ_section_title
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 Synthesis, Structures, and Properties of the Phosphonium-1-indenylide
 (PHIN) Ligands 1-C9H6PPh3, 1-C9H6PMePh2, and 1-C9H6PMe2Ph and of the
 Corresponding Ruthenium(II) Complexes [Ru(\h5-C5H5)(\h5-PHIN)]PF6
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_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6098
_journal_paper_doi               10.1021/om200545j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C17 H17 P'
_chemical_formula_weight         252.28
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.207(10)
_cell_length_b                   30.207(10)
_cell_length_c                   7.786(5)
_cell_measurement_reflns_used    1553
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.34
_cell_volume                     6153(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      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1776
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19404
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0912P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                1639
_reflns_number_total             2680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200545j_si_008.cif
_cod_data_source_block           mb25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4065054