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_4077434
_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            'C91 H15 O11.5 Os5 P S2'
_chemical_formula_weight         2338.12
_space_group_IT_number           2
_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                77.4150(10)
_cell_angle_beta                 80.7050(10)
_cell_angle_gamma                70.5860(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0093(2)
_cell_length_b                   13.5022(2)
_cell_length_c                   26.9630(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3338.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1551
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12961
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    9.639
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_refine_diff_density_max         3.569
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.454
_refine_ls_extinction_coef       0.00102(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1280
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+868.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3107
_refine_ls_wR_factor_ref         0.3262
_reflns_number_gt                5553
_reflns_number_total             8154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010695s.cif
_cod_data_source_block           tra58_(compound_1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+868.2937P] 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^)+(0.0000P)^2^+868.2937P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C91 H15 O11.50 Os5 P S2'
_cod_database_code               4077434