Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
Keying Ding; Aaron W. Pierpont; William W. Brennessel; Gudrun Lukat-Rodgers; Kenton R. Rodgers; Thomas R. Cundari; Eckhard Bill; Patrick L. Holland; Journal of the American Chemical Society 131 (2009) 9471–9472; doi:10.1021/ja808783u

data_4104661
_publ_section_title
;
 Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9471
_journal_page_last               9472
_journal_paper_doi               10.1021/ja808783u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C70 H106 Co2 N6, 2(C4 H10 O)'
_chemical_formula_sum            'C78 H126 Co2 N6 O2'
_chemical_formula_weight         1297.71
_chemical_name_common            holkd22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.728(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.290(2)
_cell_length_b                   16.966(3)
_cell_length_c                   17.644(3)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.70
_cell_measurement_theta_min      2.41
_cell_volume                     3671.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85647
_diffrn_reflns_theta_full        37.04
_diffrn_reflns_theta_max         37.04
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark orange-brown'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         18458
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.5128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                13682
_reflns_number_total             18458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808783u_si_002_1.cif
_cod_data_source_block           LCoNNCoL
_cod_original_cell_volume        3671.2(10)
_cod_database_code               4104661