<i>Trans</i> influence in a <i>mer</i>-octahedral triiodidolanthanide: triiodidotris(tetrahydrofuran-κ<i>O</i>)ytterbium(III)
Emge, Thomas J.; Kornienko, A.; Brennan, John G.; Acta Crystallographica Section C 65 (2009) m422–m425; doi:10.1107/S0108270109038268

data_2017394
_publ_section_title
;
 <i>Trans</i> influence in a <i>mer</i>-octahedral triiodidolanthanide:
 triiodidotris(tetrahydrofuran-\k<i>O</i>)ytterbium(III)
;
_journal_coeditor_code           GG3217
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m422
_journal_page_last               m425
_journal_paper_doi               10.1107/S0108270109038268
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Yb I3 (C4 H8 O)3]'
_chemical_formula_moiety         'C12 H24 I3 O3 Yb'
_chemical_formula_sum            'C12 H24 I3 O3 Yb'
_chemical_formula_weight         770.05
_chemical_name_common            Yb(THF)~3~I~3~
_chemical_name_systematic
;
triiodidotris(tetrahydrofuran-\k<i>O</i>)ytterbium(III)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3507(7)
_cell_length_b                   14.6003(11)
_cell_length_c                   14.3335(11)
_cell_measurement_reflns_used    3829
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.59
_cell_volume                     1956.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8941
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    9.513
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.349
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                1808
_reflns_number_total             2402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gg3217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               2017394
_cod_database_fobs_code          2017394