Reactivity of Permethylated Magnesium Complexes toward β-Diimines
Michel, Olaf; Yamamoto, Koji; Tsurugi, Hayato; Maichle-Mössmer, Cäcilia; Törnroos, Karl W.; Mashima, Kazushi; Anwander, Reiner; Organometallics 30 (2011) 3818–; doi:10.1021/om200361m

data_4064839
_publ_section_title
;
 Reactivity of Permethylated Magnesium Complexes toward \b-Diimines
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3818
_journal_paper_doi               10.1021/om200361m
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H56 Al2 Ba N2'
_chemical_formula_sum            'C32 H56 Al2 Ba N2'
_chemical_formula_weight         660.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.51
_cell_angle_beta                 89.44
_cell_angle_gamma                76.86
_cell_formula_units_Z            2
_cell_length_a                   8.5950(2)
_cell_length_b                   11.4426(3)
_cell_length_c                   18.5980(5)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.67
_cell_volume                     1779.53(8)
_computing_cell_refinement
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (2010). APEX2, version 2010.1-2, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2008). SAINT, version 7.56A, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Brandenburg, K. (2009). DIAMOND. Version 3.2c. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material
;
Bruker AXS (2008). SHELXTL. Version 2008/1. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker TXS APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30649
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.77924
_exptl_absorpt_correction_T_min  0.60673
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
SADABS-2008/1 - Bruker AXS area detector scaling and 
absorption correction. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.496
_exptl_crystal_size_min          0.242
_refine_diff_density_max         1.852
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10861
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_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0259P)^2^+0.7554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                10569
_reflns_number_total             10861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200361m_si_001.cif
_cod_data_source_block           om221
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1779.57(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064839