Shining Light on Dinitrogen Cleavage: Structural Features, Redox Chemistry, and Photochemistry of the Key Intermediate Bridging Dinitrogen Complex
John J. Curley; Timothy R. Cook; Steven Y. Reece; Peter Müller; Christopher C. Cummins; Journal of the American Chemical Society 130 (2008) 9394–9405; doi:10.1021/ja8002638

data_4108070
_publ_contact_author_address
;Massachusetts Institute of Technology
77 Massachusetts Avenue
Cambridge, MA
02139
6-435
;
_publ_contact_author_email       ccummins@mit.edu
_publ_contact_author_name        'Christopher C. Cummins'
_publ_section_title
;
 Shining Light on Dinitrogen Cleavage: Structural Features, Redox
 Chemistry, and Photochemistry of the Key Intermediate Bridging Dinitrogen
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9394
_journal_page_last               9405
_journal_paper_doi               10.1021/ja8002638
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C104 H120 B F24 Mo2 N8'
_chemical_formula_weight         2140.77
_chemical_name_common            'compound 2[B(ArF)4] in main text'
_chemical_name_systematic
;

 ?

;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.018(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   34.303(4)
_cell_length_c                   27.698(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.23
_cell_volume                     10107(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0995
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.15
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_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         22286
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+18.8814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                15788
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8002638-file001_1.cif
_cod_data_source_block           07115
_cod_original_cell_volume        10107.6(19)
_cod_original_formula_sum        'C104 H120 B1 F24 Mo2 N8'
_cod_database_code               4108070