Nitrogen fixation to cyanide at a molybdenum center
Curley, John J.; Cozzolino, Anthony F.; Cummins, Christopher C.; Dalton Transactions 40 (2011) 2429–; doi:10.1039/c0dt01326a

data_7014953
_publ_section_title
;
 Nitrogen fixation to cyanide at a molybdenum center
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2429
_journal_paper_doi               10.1039/c0dt01326a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C37 H54 Mo N4'
_chemical_formula_sum            'C37 H54 Mo N4'
_chemical_formula_weight         650.78
_chemical_name_common
tris(3,5-dimethylphenyl(tertbutyl)amido)-(cyano)-molybdenum
_chemical_name_systematic
tris(3,5-dimethylphenyl(tertbutyl)amido)-(cyano)-molybdenum
_chemical_properties_physical    'moisture-sensitive, air-sensitive'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.186(2)
_cell_length_b                   10.5923(7)
_cell_length_c                   22.4853(16)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.490
_cell_measurement_theta_min      2.196
_cell_volume                     7176.2(8)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 3.0 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2008)'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         101.3
_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       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            95861
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_recrystallization_method THF
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+12.3074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                9081
_reflns_number_total             10489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01326A.TXT
_cod_data_source_block           shelxl
_cod_original_cell_volume        7176.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014953