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_4104663
_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 K2 N6'
_chemical_formula_sum            'C70 H106 Co2 K2 N6'
_chemical_formula_weight         1227.67
_chemical_name_common            holkd14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 100.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.557(4)
_cell_length_b                   21.451(4)
_cell_length_c                   15.372(3)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.33
_cell_volume                     7320(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65540
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.8780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         13278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0486P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                8583
_reflns_number_total             13278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808783u_si_002_3.cif
_cod_data_source_block           K2LCoNNCoL
_cod_database_code               4104663