Reversible Interconversion between μ,η2:η2- and μ3,η2:η2:η2-C60on a Carbido Pentaosmium Cluster Framework
Lee, Kwangyeol; Choi, Zel-Ho; Cho, Youn-Jaung; Song, Hyunjoon; Park, Joon T.; Organometallics 20 (2001) 5564–; doi:10.1021/om010695s

data_4077438
_publ_section_title
;
 Reversible Interconversion between \m,\h2:\h2- and \m3,\h2:\h2:\h2-C60on
 a Carbido Pentaosmium Cluster Framework
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5564
_journal_paper_doi               10.1021/om010695s
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C99 H22 N O10 P Ru5 S4'
_chemical_formula_weight         2049.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.875(3)
_cell_length_b                   13.7791(19)
_cell_length_c                   28.923(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7293.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54150
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.220
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.160
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         13632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                10650
_reflns_number_total             13632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010695s.cif
_cod_data_source_block           choi_(compound_5')
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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^)+(0.2000P)^2^+0.0000P] 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        7292.7(17)
_cod_database_code               4077438