Ruthenium-Stabilized Low-Coordinate Phosphorus Atoms.p-Cymene Ligand as Reactivity Switch
Menye-Biyogo, Richard; Delpech, Fabien; Castel, Annie; Pimienta, Véronique; Gornitzka, Heinz; Rivière, Pierre; Organometallics 26 (2007) 5091–; doi:10.1021/om7004854

data_4073587
_publ_section_title
;
 Ruthenium-Stabilized Low-Coordinate Phosphorus Atoms.p-Cymene Ligand as
 Reactivity Switch
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5091
_journal_paper_doi               10.1021/om7004854
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C53 H81 B F4 P2 Ru'
_chemical_formula_weight         968.00
_chemical_name_systematic
; 
 ? 
;
_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                90.854(16)
_cell_angle_beta                 95.220(19)
_cell_angle_gamma                99.50(2)
_cell_formula_units_Z            2
_cell_length_a                   10.669(11)
_cell_length_b                   13.778(13)
_cell_length_c                   18.348(18)
_cell_measurement_reflns_used    142
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.273
_cell_measurement_theta_min      2.231
_cell_volume                     2648(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker CCD 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  0.4753
_diffrn_reflns_av_sigmaI/netI    0.9534
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9216
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violette
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     556
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.3810
_refine_ls_R_factor_gt           0.1102
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2964
_reflns_number_gt                1026
_reflns_number_total             5434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7004854-file003.cif
_cod_data_source_block           3aBF4
_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 
;
_cod_original_cell_volume        2648(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073587