Pairing of Propellers: Dimerization of Octahedral Ruthenium(II) and Osmium(II) Complexes of Eilatin via π-π Stacking Featuring Heterochiral Recognition
Dalia Gut; Amira Rudi; Jacob Kopilov; Israel Goldberg; Moshe Kol; Journal of the American Chemical Society 124 (2002) 5449–5456; doi:10.1021/ja012636b

data_4114793
_publ_section_title
;
 Pairing of Propellers: Dimerization of Octahedral Ruthenium(II) and
 Osmium(II) Complexes of Eilatin via \p-\p Stacking Featuring Heterochiral
 Recognition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5449
_journal_page_last               5456
_journal_paper_doi               10.1021/ja012636b
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '(C48 H28 N8 Ru).2(P F6).(C2 H3 N).(H2 O)'
_chemical_formula_sum            'C50 H33 F12 N9 O P2 Ru'
_chemical_formula_weight         1166.86
_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                85.671(10)
_cell_angle_beta                 79.804(10)
_cell_angle_gamma                63.816(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6450(10)
_cell_length_b                   13.3990(10)
_cell_length_c                   15.3240(10)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      1.35
_cell_volume                     2293.1(4)
_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      115
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi & omega 1 deg. scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9415
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.513
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.775
_refine_ls_shift/su_mean         0.359
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+4.0963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                7733
_reflns_number_total             9415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012636b_2.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+4.0963P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+4.0963P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2293.1(3)
_cod_database_code               4114793