One-Pot Generation of a Tris-cationic Homobimetallic Planar-Chiral Ruthenacycle
Djukic, Jean-Pierre; Fetzer, Ludivine; Czysz, Andrew; Iali, Wissam; Sirlin, Claude; Pfeffer, Michel; Organometallics 29 (2010) 1675–; doi:10.1021/om901066k

data_4067669
_publ_section_title
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 One-Pot Generation of a Tris-cationic Homobimetallic Planar-Chiral
 Ruthenacycle
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1675
_journal_paper_doi               10.1021/om901066k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C27 H31 N6 Ru2, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C31 H37 F18 N8 P3 Ru2'
_chemical_formula_weight         1158.74
_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                84.529(2)
_cell_angle_beta                 78.884(2)
_cell_angle_gamma                84.606(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3248(5)
_cell_length_b                   13.3224(4)
_cell_length_c                   14.0713(6)
_cell_measurement_reflns_used    13590
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2250.00(15)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23544
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.92035
_exptl_absorpt_correction_T_min  0.79291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 The residual electron density was assigned to one molecule of the
 acetonitrile solvent [49.7/2 = 24.85 e per asymetric unit; one molecule
 of CH3CN would give 22e].
;
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6482
_reflns_number_total             10294
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om901066k_si_002.cif
_cod_data_source_block           3a_3PF6
_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 
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_cod_database_code               4067669