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_2311341
_publ_section_title
;
 Crystal structures of two ytterbium(III) complexes comprising
 alkynylamidinate ligands.
;
_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 (C21 H27 N2)3]'
_chemical_formula_moiety         'C63 H81 N6 Yb'
_chemical_formula_sum            'C63 H81 N6 Yb'
_chemical_formula_weight         1095.37
_chemical_name_systematic
Tris(3-phenyl-<i>N</i>,<i>N</i>'-dicyclohexylpropynamidinato-\k^2^<i>N</i>,<i>N</i>')ytterbium(III)
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_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                120
_cell_formula_units_Z            12
_cell_length_a                   20.3469(3)
_cell_length_b                   20.3469(3)
_cell_length_c                   50.3074(11)
_cell_measurement_reflns_used    36835
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.105
_cell_measurement_theta_min      1.989
_cell_volume                     18036.8(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0653
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            36832
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         2.002
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.7217
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-AREA and X-RED; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             6852
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_platon_squeeze_details
;
TITL LI0065
CELL   20.3469   20.3469   50.3074     90.00     90.00    120.00
SPGR R-3c
C101 1.000 1.000 0.000 !       1.37 eA-3
C102 0.665 0.328 0.332 !       1.31 eA-3
C103 0.671 0.344 0.830 !       1.31 eA-3
C104 0.284 0.678 0.160 !       1.27 eA-3
C105 0.028 0.038 0.992 !       1.25 eA-3
C106 0.435 0.689 0.163 !       1.08 eA-3
C107 0.642 0.403 0.339 !       0.86 eA-3
C108 0.912 0.943 0.491 !       0.85 eA-3
C109 0.968 0.998 0.024 !       0.54 eA-3
;
_refine_diff_density_max         0.305
_refine_diff_density_min         -1.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+35.9511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                2774
_reflns_number_total             3578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2671sup1.cif
_cod_data_source_block           li0065_sq
_cod_original_cell_volume        18036.8(7)
_cod_database_code               2311341
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.701
_shelx_hkl_checksum              68189
_shelx_res_checksum              66592
_shelx_fab_checksum              36220