From Eilatin to Isoeilatin: A Skeletal Rearrangement Strongly Influences π-Stacking of Ru(II) Complex
Sheba D. Bergman; Dvora Reshef; Limor Frish; Yoram Cohen; Israel Goldberg; Moshe Kol; Inorganic Chemistry 43 (2004) 3792–3794; doi:10.1021/ic049806g

data_4311188
_publ_section_title
;
 From Eilatin to Isoeilatin: A Skeletal Rearrangement Strongly Influences
 \p-Stacking of Ru(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3792
_journal_page_last               3794
_journal_paper_doi               10.1021/ic049806g
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C105 H76.5 F24 N17.5 P4 Ru2'
_chemical_formula_weight         2365.36
_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                67.1940(6)
_cell_angle_beta                 67.4110(7)
_cell_angle_gamma                89.9870(5)
_cell_formula_units_Z            2
_cell_length_a                   16.5010(2)
_cell_length_b                   17.2430(3)
_cell_length_c                   20.3870(3)
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.07
_cell_volume                     4861.06(13)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21524
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.8887
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralellpiped
_exptl_crystal_F_000             2386
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1456
_refine_ls_number_reflns         21524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.597
_refine_ls_shift/su_mean         0.165
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+14.2274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                13685
_reflns_number_total             21524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049806gsi20040217_095636_1.cif
_cod_data_source_block           mk95
_cod_original_formula_sum        'C105 H76.50 F24 N17.50 P4 Ru2'
_cod_database_code               4311188