Crystal structures of two ytterbium(III) complexes comprising alkynylamidinate ligands.
Wang, Sida; Sroor, Farid M.; Liebing, Phil; Lorenz, Volker; Hilfert, Liane; Edelmann, Frank T.; Acta crystallographica. Section E, Crystallographic communications 72 (2016) 1229–1233; doi:10.1107/S2056989016012135

data_2311340
_publ_section_title
;
 Crystal structures of two ytterbium(III) complexes comprising
 alkynylamidinate ligands.
;
_journal_coeditor_code           ZL2671
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1229
_journal_page_last               1233
_journal_paper_doi               10.1107/S2056989016012135
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Yb (C5 H5)2 (C12 H19 N2)]'
_chemical_formula_moiety         'C22 H29 N2 Yb'
_chemical_formula_sum            'C22 H29 N2 Yb'
_chemical_formula_weight         494.51
_chemical_name_systematic
Bis(\h^5^-cyclopentadienyl)(3-cyclopropyl-<i>N</i>,<i>N</i>'-diisopropylpropynamidinato-\k^2^<i>N</i>,<i>N</i>')ytterbium(III)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4578(2)
_cell_length_b                   19.2910(6)
_cell_length_c                   22.2114(5)
_cell_measurement_reflns_used    21907
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.156
_cell_measurement_theta_min      1.834
_cell_volume                     4052.48(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA and X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.156
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  0.4478
_exptl_absorpt_correction_T_min  0.3256
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-AREA and X-RED; Stoe & Cie, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.719
_refine_ls_extinction_coef       0.00042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                3263
_reflns_number_total             4045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2671sup1.cif
_cod_data_source_block           li0090
_cod_database_code               2311340
_shelx_estimated_absorpt_t_min   0.311
_shelx_estimated_absorpt_t_max   0.391
_shelx_hkl_checksum              94073
_shelx_res_checksum              35935