Insertion of Zerovalent Nickel into the N-N Bond of N-Heterocyclic-Carbene-Activated N2O
Alexander G. Tskhovrebov; Euro Solari; Rosario Scopelliti; Kay Severin; Inorganic Chemistry 52 (2013) 11688–11690; doi:10.1021/ic401524w

data_4336430
_publ_section_title
;
 Insertion of Zerovalent Nickel into the N-N Bond of
 N-Heterocyclic-Carbene-Activated N2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11688
_journal_page_last               11690
_journal_paper_doi               10.1021/ic401524w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H50 Cl2 N8 Ni2 O2'
_chemical_formula_sum            'C42 H50 Cl2 N8 Ni2 O2'
_chemical_formula_weight         887.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-04-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.832(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.718(3)
_cell_length_b                   14.693(3)
_cell_length_c                   12.573(2)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2126.2(8)
_computing_cell_refinement       'automar, marresearch, 2010'
_computing_data_collection
'marmux - Micro-beam system, marresearch, 2010'
_computing_data_reduction        'automar, marresearch, 2010'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  marmux
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'Genix micro-source sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11474
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.066(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                4597
_reflns_number_total             6125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401524w_si_003.cif
_cod_data_source_block           al456
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336430