Di-μ-iodido-bis[(diethyl ether-κ<i>O</i>)(η^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)ytterbium(II)]
Schultz, Madeleine; Acta Crystallographica Section E 64 (2008) m232–m232; doi:10.1107/S1600536807066871

data_2217351
_publ_section_title
;Di-\m-iodido-bis[(diethyl
 ether-\k<i>O</i>)(\h^5^-1,3-di-<i>tert</i>-butylcyclopentadienyl)ytterbium(II)]
;
_journal_coeditor_code           TK2232
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m232
_journal_page_last               m232
_journal_paper_doi               10.1107/S1600536807066871
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Yb2 (C13 H21)2 I2 (C4 H10 O)2]'
_chemical_formula_moiety         'C34 H62 I2 O2 Yb2'
_chemical_formula_sum            'C34 H62 I2 O2 Yb2'
_chemical_formula_weight         1102.72
_chemical_melting_point          330
_chemical_name_systematic
;
Di-\m-iodido-bis[(diethyl
ether-\kO)(\h^5^-1,3-di-tert-butylcyclopentadienyl)ytterbium(II)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 112.8000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7190(3)
_cell_length_b                   11.16900(10)
_cell_length_c                   14.4440(3)
_cell_measurement_reflns_used    6017
_cell_measurement_temperature    160
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.0
_cell_volume                     2040.28(7)
_computing_cell_refinement       'XPREP (Sheldrick, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8321
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.3
_diffrn_reflns_theta_min         1.7
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.097
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+9.3362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.057
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                2679
_reflns_number_total             2928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2232.cif
_cod_data_source_block           I
_cod_original_cell_volume        2040.28(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217351
_cod_database_fobs_code          2217351