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_4108073
_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            'C77 H120 Mo2 N8'
_chemical_formula_weight         1349.69
_chemical_name_common            'compound 2 in main text'
_chemical_name_systematic
;

 

 ?

 

;
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_cell_angle_beta                 99.944(6)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.19
_cell_volume                     7577(5)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_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_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.91
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_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.9119
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_exptl_crystal_colour            purple
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.765
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         21248
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_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0395
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+6.0073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                15406
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_reflns_threshold_expression     >2sigma(I)
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