Bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato-<i>O</i>)(η^5^-methylcyclopentadienyl)(tetrahydrofuran-<i>O</i>)ytterbium
Yao, Yingming; Shen, Qi; Sun, Jie; Xue, Feng; Acta Crystallographica Section C 54 (1998) 625–627; doi:10.1107/S0108270197015205

data_2007254
_publ_section_title
Bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato-<i>O</i>)(\h^5^-methylcyclopentadienyl)(tetrahydrofuran-<i>O</i>)ytterbium
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              625
_journal_page_last               627
_journal_paper_doi               10.1107/S0108270197015205
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C40 H61 O3 Yb1'
_chemical_formula_sum            'C40 H61 O3 Yb'
_chemical_formula_weight         762.96
_chemical_name_systematic
;
mono methylcyclopentadienyl bis(2,6-ditertbutyl-4-methylphenoxo) ytterbium
tetrafuranate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.51(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.206(5)
_cell_length_b                   15.259(3)
_cell_length_c                   20.718(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      11.9
_cell_volume                     3794(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-7R diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4951
_diffrn_reflns_theta_max         22.51
_diffrn_standards_decay_%        0.34
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.665
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(Fo)=4Fo^2^/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .039
_reflns_number_observed          3666
_reflns_number_total             4671
_reflns_observed_criterion       '[F>2\s(F)]'
_cod_data_source_file            na1292.cif
_cod_data_source_block           na1292
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 105 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/\s^2^(Fo)=4Fo^2^/\s^2^(Fo^2^)' 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)=4Fo^2^/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H61 O3 Yb1'
_cod_database_code               2007254