A trigonal-bipyramidal coordinated ytterbium(III) alkyl: tris(trimethylsilylmethyl)bis(tetrahydrofuran-<i>O</i>)ytterbium(III)
Niemeyer, Mark; Acta Crystallographica Section E 57 (2001) m553–m555; doi:10.1107/S1600536801018566

data_2200674
_publ_section_title
;
 A trigonal-bipyramidal coordinated ytterbium(III) alkyl:
 tris(trimethylsilylmethyl)bis(tetrahydrofuran-<i>O</i>)ytterbium(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m553
_journal_page_last               m555
_journal_paper_doi               10.1107/S1600536801018566
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Yb(CH~2~SiC~3~H~9~)~3~(C~4~H~8~O)~2~]'
_chemical_formula_moiety         'C20 H49 O2 Si3 Yb'
_chemical_formula_sum            'C20 H49 O2 Si3 Yb'
_chemical_formula_weight         578.90
_chemical_melting_point_lt       293
_chemical_name_systematic
;
Tris(trimethylsilylmethyl)bis(tetrahydrofuran-O)ytterbium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.293(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6627(12)
_cell_length_b                   18.549(2)
_cell_length_c                   14.742(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      6.0
_cell_volume                     2903.3(6)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens 1989)'
_computing_data_reduction        'XDISK (Siemens 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .921
_diffrn_measured_fraction_theta_max .921
_diffrn_measurement_device_type
'Rebuild Syntex P2~1~/Siemens P3 four-circle diffractometer'
_diffrn_measurement_method       'Wyckoff scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7465
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_T_max  .818
_exptl_absorpt_correction_T_min  .467
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          .094
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .127
_reflns_number_gt                5064
_reflns_number_total             7113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6074.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_lt' since the value was specified 'less
than' ('<') a certain temperature. The value '<293K' was changed to
'293' - it should be numeric and without a unit designator.

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

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_lt' since the value was specified 'less
than' ('<') a certain temperature. The value '<293K' was changed to
'293' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200674
_cod_database_fobs_code          2200674