A solvated ytterbium diaryl: bis(1,1':3',1''-terphenyl-<i>C</i>^2'^)bis(tetrahydrofuran-<i>O</i>)ytterbium(II)
Niemeyer, Mark; Acta Crystallographica Section E 57 (2001) m578–m580; doi:10.1107/S1600536801018797

data_2200809
_publ_section_title
;A solvated ytterbium diaryl:
 bis(1,1':3',1''-terphenyl-<i>C</i>^2'^)bis(tetrahydrofuran-<i>O</i>)ytterbium(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m578
_journal_page_last               m580
_journal_paper_doi               10.1107/S1600536801018797
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Yb (C18 H13)2 (C4 H8 O)2]'
_chemical_formula_moiety         'C44 H42 O2 Yb'
_chemical_formula_sum            'C44 H42 O2 Yb'
_chemical_formula_weight         775.82
_chemical_name_systematic
;
bis(1,1':3',1''-terphenyl-\kC^2'^)bis(tetrahydrofuran-\kO)ytterbium(II)
;
_chemical_temperature_decomposition_gt 378
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.923(14)
_cell_angle_beta                 74.367(18)
_cell_angle_gamma                66.560(16)
_cell_formula_units_Z            2
_cell_length_a                   9.754(3)
_cell_length_b                   11.9028(18)
_cell_length_c                   17.093(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      8.1
_cell_volume                     1732.5(7)
_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
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       Wyckoff
_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  .032
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8446
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.74
_exptl_absorpt_correction_T_max  .684
_exptl_absorpt_correction_T_min  .494
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .86
_refine_diff_density_min         -.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                7095
_reflns_number_total             7975
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value '>378K
(dec)' was changed to '378' - 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_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value '>378K
(dec)' was changed to '378' - 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_cell_volume        1732.5(6)
_cod_database_code               2200809
_cod_database_fobs_code          2200809