New Mode of Coordination for the Dinitrogen Ligand: A Dinuclear Tantalum Complex with a Bridging N2 Unit That Is Both Side-On and End-On
Michael D. Fryzuk; Samuel A. Johnson; Steven J. Rettig; Journal of the American Chemical Society 120 (1998) 11024–11025; doi:10.1021/ja982377z

data_4116859
_publ_contact_author_address
;
University of British Columbia
Department of Chemistry
2036 Main Mall
Vancouver, BC V6T 1Z1
Canada
;
_publ_contact_author_email       ' fryzuk@chem.ubc.ca '
_publ_contact_author_fax         ' 604-822-2847 '
_publ_contact_author_name        'Michael D. Fryzuk'
_publ_contact_author_phone       ' 604-822-2897 '
_publ_section_title
;
 New Mode of Coordination for the Dinitrogen Ligand: A Dinuclear Tantalum
 Complex with a Bridging N2 Unit That Is Both Side-On and End-On
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11024
_journal_page_last               11025
_journal_paper_doi               10.1021/ja982377z
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C60 H74 N6 P2 Si4 Ta2'
_chemical_formula_weight         1415.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             1998-08-06
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
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_cell_length_b                   15.11740(10)
_cell_length_c                   32.5768(4)
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_cell_measurement_temperature    180.2
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_cell_volume                     6367.2(4)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      180.2
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_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
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_diffrn_orient_matrix_UB_12      0.00000
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_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
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_diffrn_reflns_av_R_equivalents  0.03360
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -38
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_exptl_absorpt_process_details
;
d*TREK (MSC, 1996-1998)
;
_exptl_crystal_colour            brown
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_exptl_crystal_size_mid          0.40
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_refine_diff_density_min         -2.83
_refine_ls_abs_structure_details 'by Flack parameter refinement'
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.776
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_constraints    0
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_refine_ls_number_restraints     24
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_refine_ls_shift/su_max          0.1390
_refine_ls_shift/su_mean         0.4590
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0654
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                '15996 including Friedel pairs'
_reflns_number_total             9226
_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            ja982377z_1.cif
_cod_data_source_block           (N2)[(PhP(CH2SiMe2NPh)2)TaH2]2.2C6H6
_cod_original_cell_volume        6367.2(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C60 H74 N6 P2 Si4 Ta2 '
_cod_database_code               4116859