Extreme N\τbN Bond Elongation and Facile N-Atom Functionalization Reactions within Two Structurally Versatile New Families of Group 4 Bimetallic "Side-on-Bridged" Dinitrogen Complexes for Zirconium and Hafnium
Masakazu Hirotsu; Philip P. Fontaine; Peter Y. Zavalij; Lawrence R. Sita; Journal of the American Chemical Society 129 (2007) 12690–12692; doi:10.1021/ja0752989

data_4110064
_publ_section_title
;
 Extreme N\\tbN Bond Elongation and Facile N-Atom Functionalization
 Reactions within Two Structurally Versatile New Families of Group 4
 Bimetallic "Side-on-Bridged" Dinitrogen Complexes for Zirconium and
 Hafnium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12690
_journal_page_last               12692
_journal_paper_doi               10.1021/ja0752989
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C36 H65 Br Hf2 N6'
_chemical_formula_sum            'C36 H65 Br Hf2 N6'
_chemical_formula_weight         1018.83
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_cell_angle_beta                 92.1590(10)
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_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
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_diffrn_ambient_temperature      220(2)
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_diffrn_orient_matrix_UB_31      -0.0132353
_diffrn_orient_matrix_UB_32      -0.0664579
_diffrn_orient_matrix_UB_33      0.0222618
_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  0.0346
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_max  0.659
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    not-measure
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_id                cmpd_9a
_exptl_crystal_size_max          0.21
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_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8835
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+8.615P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                7558
_reflns_number_total             8835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0752989si20070716_045246.cif
_cod_data_source_block           cmpd_9a
_cod_database_code               4110064