N-donor functionalized N-heterocyclic carbene nickel(II) complexes in the Kumada coupling
Berding, Joris; van Dijkman, Thomas F.; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth; Dalton Transactions  (2009) 6948–; doi:10.1039/b905036a

data_7002100
_publ_section_title
;
 N-donor functionalized N-heterocyclic carbene nickel(II) complexes in
 the Kumada coupling
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6948
_journal_paper_doi               10.1039/b905036a
_journal_year                    2009
_chemical_formula_moiety         'C24 H24 N6 Ni O2, 2(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C26 H33 N6 Ni O4.5'
_chemical_formula_weight         560.29
_chemical_name_systematic
;
?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8263(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7321(3)
_cell_length_b                   8.5908(1)
_cell_length_c                   33.5771(6)
_cell_measurement_reflns_used    132761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     5288.74(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            41023
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         11971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+2.2204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                8536
_reflns_number_total             11971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b905036a.txt
_cod_data_source_block           s4110a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H33 N6 Ni O4.50'
_cod_database_code               7002100