Variability of (ring centroid)‒Ln‒(ring centroid) angles in the mixed ligand C5Me5/C8H8 complexes (C5Me5)Ln(C8H8) and [(C5Me5)Yb(THF)](μ-η8∶η8-C8H8)[Yb(C5Me5)]
Evans, William J.; Johnston, Matthew A.; Clark, Robert D.; Ziller, Joseph W.; Journal of the Chemical Society, Dalton Transactions  (2000) 1609–; doi:10.1039/a908412f

data_7009058
_publ_section_title
;
 Variability of (ring centroid)--Ln--(ring centroid) angles in the
 mixed ligand C5Me5/C8H8 complexes (C5Me5)Ln(C8H8) and
 [(C5Me5)Yb(THF)](\m-\h8&#x2236;\h8-C8H8)[Yb(C5Me5)]
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1609
_journal_paper_doi               10.1039/a908412f
_journal_year                    2000
_chemical_formula_sum            'C32 H46 O Yb2'
_chemical_formula_weight         792.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7103(8)
_cell_length_b                   14.8166(7)
_cell_length_c                   25.1683(12)
_cell_measurement_temperature    158
_cell_volume                     6231.4(5)
_diffrn_ambient_temperature      158
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37215
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.986
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.725
_refine_diff_density_min         -2.004
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.3105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_obs         0.0998
_reflns_number_observed          5523
_reflns_number_total             7621
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908412f.txt
_cod_data_source_block           maj7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.3105P] 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^)+(0.0571P)^2^+0.3105P] 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               7009058