Bis[tris(3-<i>tert</i>-butyl-5-methylpyrazol-1-yl)hydridoborato]ytterbium(II) toluene solvate
Saliu, Kuburat O.; Takats, Josef; Ferguson, Michael J.; Acta Crystallographica Section E 65 (2009) m643–m644; doi:10.1107/S1600536809017152

data_2222094
_publ_section_title
;Bis[tris(3-<i>tert</i>-butyl-5-methylpyrazol-1-yl)hydridoborato]ytterbium(II)
 toluene solvate
;
_journal_coeditor_code           LH2812
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m643
_journal_page_last               m644
_journal_paper_doi               10.1107/S1600536809017152
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Yb (C24 H40 B N6)2] , C7 H8'
_chemical_formula_moiety         'C48 H80 B2 N12 Yb , C7 H8'
_chemical_formula_sum            'C55 H88 B2 N12 Yb'
_chemical_formula_weight         1112.03
_chemical_name_systematic
;
Bis[tris(3-<i>tert</i>-butyl-5-methylpyrazol-1-yl)hydridoborato]ytterbium(II)
toluene solvate
;
_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           SHELXL97
_cell_angle_alpha                96.1072(19)
_cell_angle_beta                 96.1001(18)
_cell_angle_gamma                98.9737(19)
_cell_formula_units_Z            2
_cell_length_a                   11.8621(17)
_cell_length_b                   12.1587(17)
_cell_length_c                   20.650(3)
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     2902.2(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer with SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24467
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.8012
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+1.1666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                11816
_reflns_number_total             13091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2812.cif
_cod_data_source_block           I
_cod_original_cell_volume        2902.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2222094
_cod_database_fobs_code          2222094