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_4077436
_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            'C98 H22 N O11 Os5 P'
_chemical_formula_weight         2371.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.766(10)
_cell_length_b                   55.356(11)
_cell_length_c                   10.054(2)
_cell_measurement_temperature    293(2)
_cell_volume                     27141(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            69452
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    9.428
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_F_000             17600
_refine_diff_density_max         3.272
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.289
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.000000(3)
_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_all   1.176
_refine_ls_goodness_of_fit_obs   1.219
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_obs          0.0738
_refine_ls_shift/esd_max         -10.219
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1913
_refine_ls_wR_factor_obs         0.1760
_reflns_number_observed          7846
_reflns_number_total             9757
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om010695s.cif
_cod_data_source_block           mop_(compound_3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1128P)^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^)+(0.1128P)^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        27140.2(94)
_cod_database_code               4077436