Chiral Dicationic Bis(aqua) Complexes [Ru(OH2)2(PNNP)]2+: The Effect of Double Chloride Abstraction on Asymmetric Cyclopropanation
Bonaccorsi, Cristina; Santoro, Francesco; Gischig, Sebastian; Mezzetti, Antonio; Organometallics 25 (2006) 2002–; doi:10.1021/om0510627

data_4074961
_publ_section_title
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 Chiral Dicationic Bis(aqua) Complexes [Ru(OH2)2(PNNP)]2+:&#x00A0; The
 Effect of Double Chloride Abstraction on Asymmetric Cyclopropanation
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_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2002
_journal_paper_doi               10.1021/om0510627
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H32 Cl2 F24 N2 P2 Ru'
_chemical_formula_sum            'C52 H32 Cl2 F24 N2 P2 Ru'
_chemical_formula_weight         1374.71
_chemical_name_common            '[RuCl2(PNNP)]'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                94.138(3)
_cell_angle_beta                 91.495(3)
_cell_angle_gamma                101.742(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5439(18)
_cell_length_b                   12.7227(19)
_cell_length_c                   17.051(3)
_cell_measurement_reflns_used    17943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.281
_cell_measurement_theta_min      2.3695
_cell_volume                     2655.0(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27500
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              MoK\a
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs vers. 2.03'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         23982
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.1737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                22085
_reflns_number_total             23982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0510627si20051212_011841.cif
_cod_data_source_block           '[RuCl2(PNNP)]'
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4074961