Pyramidal Stability of Chiral-at-Metal Half-Sandwich 16-Electron Fragments [CpRu(P−P′)]
Brunner, Henri; Muschiol, Manfred; Tsuno, Takashi; Takahashi, Takemoto; Zabel, Manfred; Organometallics 27 (2008) 3514–; doi:10.1021/om800148r

data_4071399
_publ_section_title
;
 Pyramidal Stability of Chiral-at-Metal Half-Sandwich 16-Electron
 Fragments [CpRu(P&#x2212;P&#x2032;)]
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3514
_journal_paper_doi               10.1021/om800148r
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C32 H31 I P2 Ru'
_chemical_formula_structural     'C32 H31 I P2 Ru'
_chemical_formula_sum            'C32 H31 I P2 Ru'
_chemical_formula_weight         705.48
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.851(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4821(15)
_cell_length_b                   15.0654(8)
_cell_length_c                   11.0948(8)
_cell_measurement_reflns_used    15358
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.9596
_cell_measurement_theta_min      2.9725
_cell_volume                     1417.0(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_details
;
  1 omega   14.00   65.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -10.0296   45.0000    0.0000    0.0000    0.0000 51

  2 omega  -38.00   13.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -10.0296   45.0000    0.0000    0.0000    0.0000 51

  3 omega  -43.00   12.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -10.0296   75.0000    0.0000    0.0000    0.0000 55

  4 omega  -38.00   13.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -10.0296   45.0000  120.0000    0.0000    0.0000 51

  5 omega  -33.00   18.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -10.0296  -45.0000  240.0000    0.0000    0.0000 51

  6 omega  -12.00   39.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358  -45.0000    0.0000    0.0000    0.0000 51

  7 omega   35.00   86.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358   45.0000  120.0000    0.0000    0.0000 51

  8 omega   35.00   86.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358   45.0000  240.0000    0.0000    0.0000 51

  9 omega  -67.00  -28.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358  -75.0000  120.0000    0.0000    0.0000 39

 10 omega  -16.00   12.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358   45.0000    0.0000    0.0000    0.0000 28

 11 omega  -16.00   35.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358   45.0000  120.0000    0.0000    0.0000 51

 12 omega   12.00   63.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358 -116.0000  272.0000    0.0000    0.0000 51

 13 omega   34.00   80.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.3358   75.0000    0.0000    0.0000    0.0000 46

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22392
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  1.07185
_exptl_absorpt_correction_T_min  0.93327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.3 (release 12-05-2006 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange to red'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.229
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.037(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                5544
_reflns_number_total             6459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om800148r-file002.cif
_cod_data_source_block           mui
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21'
_cod_database_code               4071399