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_4116860
_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            'C33 H46 N2 P Si2 Ta'
_chemical_formula_weight         738.83
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1812(3)
_cell_length_b                   8.6093(3)
_cell_length_c                   18.0832(3)
_cell_measurement_reflns_used    19510
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     3453.25(14)
_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
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03914
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_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_exptl_absorpt_coefficient_mu    3.317
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_exptl_absorpt_process_details
;
d*TREK (MSC, 1996-1998)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1496.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
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_refine_diff_density_max         0.69
_refine_diff_density_min         -0.72
_refine_ls_abs_structure_details
;
Polarity determined by parallel refinement of the opposite polarity.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.710
_refine_ls_goodness_of_fit_ref   1.710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.0360
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                8291
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_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            ja982377z_2.cif
_cod_data_source_block           (PhP(CH2SiMe2NPh)2)TaMe3.C6H6
_cod_original_cell_volume        3453.25(11)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C33 H46 N2 P Si2 Ta '
_cod_database_code               4116860