Characterization and reactivity of peralkylated LnIIAlIII heterobimetallic complexes
Sommerfeldt, Hanne-Marthe; Meermann, Christian; Schrems, Marcus G.; Törnroos, Karl W.; Frøystein, Nils Åge; Miller, Robert J.; Scheidt, Ernst-Wilhelm; Scherer, Wolfgang; Anwander, Reiner; Dalton Transactions  (2008) 1899–1907; doi:10.1039/b716603f

data_7003485
_publ_section_title
;
 Characterization and reactivity of peralkylated LnIIAlIII
 heterobimetallic complexes
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1899
_journal_page_last               1907
_journal_paper_doi               10.1039/b716603f
_journal_year                    2008
_chemical_formula_moiety         'C20 H32 Al2 N2 Yb'
_chemical_formula_sum            'C20 H32 Al2 N2 Yb'
_chemical_formula_weight         527.48
_chemical_name_common
bis(tetramethyl-aluminate)-phenanthroline-ytterbium
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.0840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8663(6)
_cell_length_b                   22.3747(8)
_cell_length_c                   12.3257(4)
_cell_measurement_reflns_used    20268
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.424
_cell_volume                     4633.2(3)
_computing_cell_refinement
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_molecular_graphics
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of
G\"ottingen, Germany.
;
_computing_structure_solution
;
Altomare, A. et al. (1994). SIR92. J. Appl. Cryst. 27, 435.
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66391
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  '28 h'
_diffrn_standards_number         747
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  0.95948
_exptl_absorpt_correction_T_min  0.33003
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14.
Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.505
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         11073
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.502
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0000P)^2^+18.0591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                9774
_reflns_number_total             11073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b716603f.txt
_cod_data_source_block           Compound3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003485