Synthesis and Structural Characterization of Half-Sandwich Nickel Complexes Bearing Two Different N-Heterocyclic Carbene Ligands
Oertel, Anna Magdalena; Ritleng, Vincent; Burr, Loïc; Chetcuti, Michael J.; Organometallics 30 (2011) 6685–; doi:10.1021/om200864z

data_4065504
_publ_section_title
;
 Synthesis and Structural Characterization of Half-Sandwich Nickel
 Complexes Bearing Two Different N-Heterocyclic Carbene Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6685
_journal_paper_doi               10.1021/om200864z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C12 H16 N3 Ni, B F4'
_chemical_formula_sum            'C12 H16 B F4 N3 Ni'
_chemical_formula_weight         347.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.351(2)
_cell_angle_beta                 93.501(2)
_cell_angle_gamma                93.098(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8787(6)
_cell_length_b                   10.1410(8)
_cell_length_c                   10.8037(9)
_cell_measurement_reflns_used    7942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.59
_cell_volume                     744.59(11)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10183
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.6893
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0378P)^2^+0.8044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                4182
_reflns_number_total             4643
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om200864z_si_001.cif
_cod_data_source_block           mcamo100512
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4065504