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_4308275
_publ_contact_author             'Sjoerd Harder'
_publ_contact_author_email       sjoerd.harder@uni-essen.de
_publ_section_title
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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            'C22 H33.33 N1.33 O0.67 Yb0.67'
_chemical_formula_weight         442.53
_chemical_name_common            '(DIPP-nacnac)YbH.THF dimer'
_chemical_name_systematic
;
 ?
;
_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                90.00
_cell_angle_beta                 93.654(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   13.2493(5)
_cell_length_b                   14.5646(5)
_cell_length_c                   18.9955(7)
_cell_measurement_temperature    183(2)
_cell_volume                     3658.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            112191
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.579
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.5710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                7743
_reflns_number_total             9354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700403d-file002.cif
_cod_data_source_block           hasj57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-90(2)' was changed to
'183(2)' - it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-90(2)' was changed
to '183(2)' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4308275