Chiral Mono- and Bis-annelated Cyclopentadienyl Ligands Derived from Tartaric Acid: Synthesis of [(η5-Cyclopentadienyl)RuCl(cod)] and [(η5-Cyclopentadienyl)(η6-benzene)Ru]PF6Derivatives
McGlacken, Gerard P.; O'Brien, Ciara T.; Whitwood, Adrian C.; Fairlamb, Ian J. S.; Organometallics 26 (2007) 3722–; doi:10.1021/om700393b

data_4073493
_publ_section_title
;
 Chiral Mono- and Bis-annelated Cyclopentadienyl Ligands Derived from
 Tartaric Acid:&#x00A0; Synthesis of [(\h5-Cyclopentadienyl)RuCl(cod)] and
 [(\h5-Cyclopentadienyl)(\h6-benzene)Ru]PF6Derivatives
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3722
_journal_paper_doi               10.1021/om700393b
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C9 H12 O2'
_chemical_formula_sum            'C9 H12 O2'
_chemical_formula_weight         152.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                97.094(4)
_cell_angle_beta                 98.241(4)
_cell_angle_gamma                93.637(4)
_cell_formula_units_Z            2
_cell_length_a                   5.0093(9)
_cell_length_b                   5.7478(10)
_cell_length_c                   13.953(3)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.98
_cell_volume                     393.20(13)
_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      115(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2654
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0724P)^2^+0.0593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                1795
_reflns_number_total             2174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700393b-file003.cif
_cod_data_source_block           ijf0434m
_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        393.19(12)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4073493