Di-μ-chloro-bis{chloro[hydrotris(pyrazol-1-yl)borato)](tetrahydrofuran)ytterbium(III)} toluene solvate
Rabe, Gerd W.; Zhang-Presse, Mei; Riederer, Florian A.; Rheingold, Arnold L.; Acta Crystallographica Section E 62 (2006) m3149–m3151; doi:10.1107/S1600536806044096

data_2211224
_publ_section_title
;Di-\m-chloro-bis{chloro[hydrotris(pyrazol-1-yl)borato)](tetrahydrofuran)ytterbium(III)}
 toluene solvate
;
_journal_coeditor_code           WM2039
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3149
_journal_page_last               m3151
_journal_paper_doi               10.1107/S1600536806044096
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Yb2 (C9 H10 B N6)2 Cl4 (C4 H8 O)2], C7 H8'
_chemical_formula_moiety         'C26 H36 B2 Cl4 N12 O2 Yb2, C7 H8'
_chemical_formula_sum            'C33 H44 B2 Cl4 N12 O2 Yb2'
_chemical_formula_weight         1150.30
_chemical_name_systematic
;
Di-\m-chloro-bis{chloro[hydrotris(pyrazol-1-
yl)borato)](tetrahydrofuran)ytterbium(III)] 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           SHELXL-97
_cell_angle_alpha                105.733(4)
_cell_angle_beta                 105.648(4)
_cell_angle_gamma                103.250(4)
_cell_formula_units_Z            1
_cell_length_a                   9.209(3)
_cell_length_b                   10.919(3)
_cell_length_c                   11.881(3)
_cell_measurement_reflns_used    5645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.15
_cell_volume                     1046.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6253
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    4.742
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             560
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.985
_refine_diff_density_min         -2.795
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.08P)^2^+0.69P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4053
_reflns_number_total             4221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2039.cif
_cod_data_source_block           I
_cod_database_code               2211224
_cod_database_fobs_code          2211224