Stable heteroleptic complexes of divalent lanthanides with bulky pyrazolylborate ligands‒iodides, hydrocarbyls and triethylborohydrides.
Zhang, X. W.; Maunder, Graham H.; Giessmann, Stefan; MacDonald, Robert; Ferguson, Michael J.; Bond, Andrew H.; Rogers, Robin D.; Sella, Andrea; Takats, Josef; Dalton transactions (Cambridge, England : 2003) 40 (2011) 195–210; doi:10.1039/c0dt00162g

data_7014311
_publ_section_title
;
 Stable heteroleptic complexes of divalent lanthanides with bulky
 pyrazolylborate ligands--iodides, hydrocarbyls and
 triethylborohydrides.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              195
_journal_page_last               210
_journal_paper_doi               10.1039/c0dt00162g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C29 H49 B I N7 Yb'
_chemical_formula_sum            'C29 H49 B I N7 Yb'
_chemical_formula_weight         806.50
_chemical_name_common
;(tris-3-t-butyl-5-methylpyrazolyl)borate ytterbium iodide t-
butylisonitrile
;
_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                 90.700(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.581(2)
_cell_length_b                   21.078(6)
_cell_length_c                   16.443(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      12.12
_cell_volume                     3666.9(15)
_computing_cell_refinement       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_collection       'Nicolet P3 software (Nicolet, 1980)'
_computing_data_reduction        'RDNIC (Howie. 1980)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nicolet R3mV'
_diffrn_measurement_method       \q-2\q
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6781
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North, A.C.T.; Phillips, D.C.; Mathews, F.S. Acta Cryst. 1968. A24'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+10.5969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5131
_reflns_number_total             6416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0DT00162G.TXT
_cod_data_source_block           2-Yb-CNtBu
_cod_original_cell_volume        3667.0(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014311