Facile Hydrolysis of Nickel(II) Complexes with N-Heterocyclic Carbene Ligands
Astakhov, Alexander V.; Khazipov, Oleg V.; Degtyareva, Evgeniya S.; Khrustalev, Victor N.; Chernyshev, Victor M.; Ananikov, Valentine P.; Organometallics 34 (2015) 5759–; doi:10.1021/acs.organomet.5b00856

data_4088113
_publ_section_title
;
 Facile Hydrolysis of Nickel(II) Complexes with N-Heterocyclic Carbene
 Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5759
_journal_paper_doi               10.1021/acs.organomet.5b00856
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H44 Br2 N4 Ni'
_chemical_formula_sum            'C30 H44 Br2 N4 Ni'
_chemical_formula_weight         679.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.4590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8444(9)
_cell_length_b                   8.6503(6)
_cell_length_c                   14.2728(10)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.85
_cell_volume                     1516.72(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.5122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3273
_reflns_number_total             4427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00856_si_004.cif
_cod_data_source_block           5d
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088113
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              52457
_shelx_hkl_checksum              46520