Synthesis and Ruthenium Coordination Complexes of the Chelating Phosphine Phosphonium-1-indenylide 1,1-Bis(diphenylphosphino)methane-1-indenylide,1-C9H6Ph2PCH2PPh2
Hussain, Riaz; Fowler, Kevin G.; Sauriol, Francoise; Baird, Michael C.; Budzelaar, Peter H. M.; Organometallics 31 (2012) 6926–; doi:10.1021/om300715a

data_4079404
_publ_section_title
;
 Synthesis and Ruthenium Coordination Complexes of the Chelating Phosphine
 Phosphonium-1-indenylide
 1,1-Bis(diphenylphosphino)methane-1-indenylide,1-C9H6Ph2PCH2PPh2
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6926
_journal_paper_doi               10.1021/om300715a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C34 H28 P2'
_chemical_formula_weight         498.50
_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-97
_cell_angle_alpha                94.046(4)
_cell_angle_beta                 114.453(3)
_cell_angle_gamma                105.143(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9216(5)
_cell_length_b                   11.6984(5)
_cell_length_c                   12.2897(5)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      3.63
_cell_volume                     1350.89(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9408
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9475
_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       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0408P)^2^+1.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                3855
_reflns_number_total             5239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300715a_si_002.cif
_cod_data_source_block           mb41
_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 
;
_cod_original_cell_volume        1350.89(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079404