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_4114794
_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_sum            'C44 H28 F12 N8 Os P2'
_chemical_formula_weight         1148.88
_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                77.294(10)
_cell_angle_beta                 78.438(10)
_cell_angle_gamma                81.707(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4420(10)
_cell_length_b                   13.4470(10)
_cell_length_c                   16.3970(10)
_cell_measurement_reflns_used    10420
_cell_measurement_temperature    115
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.21
_cell_volume                     2397.9(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, 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 0.735
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16218
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       'rods & cubes'
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10420
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+6.6451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                8297
_reflns_number_total             10420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012636b_3.cif
_cod_data_source_block           Compound-4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+6.6451P] 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^)+(0.0469P)^2^+6.6451P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114794