Syntheses and Structures of Ytterbium(II) Hydride and Hydroxide Complexes: Similarities and Differences with Their Calcium Analogues
Christian Ruspic; Jan Spielmann; Sjoerd Harder; Inorganic Chemistry 46 (2007) 5320–5326; doi:10.1021/ic700403d

data_4308276
_publ_contact_author             'Sjoerd Harder'
_publ_contact_author_email       sjoerd.harder@uni-essen.de
_publ_section_title
;
Syntheses and Structures of Ytterbium(II) Hydride and Hydroxide
Complexes: Similarities and Differences with Their Calcium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5320
_journal_page_last               5326
_journal_paper_doi               10.1021/ic700403d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36.5 H54 N2 O2 Yb'
_chemical_formula_weight         725.86
_chemical_name_common            'DIPP-nacnac-Yb(OH)THF-dimer (toluene)0.5'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.950(7)
_cell_angle_beta                 114.063(7)
_cell_angle_gamma                111.239(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6955(15)
_cell_length_b                   12.7651(15)
_cell_length_c                   13.3877(14)
_cell_measurement_temperature    183(2)
_cell_volume                     1739.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8802
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.721
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8802
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0475
_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^)+(0.1073P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                8116
_reflns_number_total             8802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700403d-file003.cif
_cod_data_source_block           hasj56
_cod_original_cell_volume        1739.1(3)
_cod_original_formula_sum        'C36.50 H54 N2 O2 Yb'
_cod_database_code               4308276