Half-sandwich nickel(II) complexes bearing 1,3-di(cycloalkyl)imidazol-2-ylidene ligands.
Yau, Johnathon; Hunt, Kaarel E.; McDougall, Laura; Kennedy, Alan R.; Nelson, David J.; Beilstein journal of organic chemistry 11 (2015) 2171–2178; doi:10.3762/bjoc.11.235

data_4031743
_publ_section_title
;
 Half-sandwich nickel(II) complexes bearing
 1,3-di(cycloalkyl)imidazol-2-ylidene ligands.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              2171
_journal_page_last               2178
_journal_paper_doi               10.3762/bjoc.11.235
_journal_volume                  11
_journal_year                    2015
_chemical_formula_sum            'C32 H53 Cl N2 Ni'
_chemical_formula_weight         559.92
_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                 97.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5685(2)
_cell_length_b                   13.9639(3)
_cell_length_c                   25.1631(6)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.8880
_cell_measurement_theta_min      3.6210
_cell_volume                     2983.48(12)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL-97 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.08
_diffrn_reflns_theta_min         5.27
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.2665
_exptl_crystal_size_mid          0.2150
_exptl_crystal_size_min          0.1523
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.056
_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     325
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0496P)^2^+1.1258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4521
_reflns_number_total             5828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1860-5397-11-235-S1.cif
_cod_data_source_block           nelson_nijan2015
_cod_depositor_comments
'Adding full bibliography for 4031742--4031743.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4031743