Linear Bis(perfluoroalkyl) Complexes of Nickel Bipyridine
Yamaguchi, Yoshitaka; Ichioka, Hiromi; Klein, Axel; Brennessel, William W.; Vicic, David A.; Organometallics 31 (2012) 1477–; doi:10.1021/om2012776

data_4068235
_publ_section_title
;
 Linear Bis(perfluoroalkyl) Complexes of Nickel Bipyridine
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1477
_journal_paper_doi               10.1021/om2012776
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H32 F6 N2 Ni O'
_chemical_formula_sum            'C24 H32 F6 N2 Ni O'
_chemical_formula_weight         537.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.237(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.386(18)
_cell_length_b                   12.908(11)
_cell_length_c                   18.422(15)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.80
_cell_volume                     5077(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24010
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5648
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2823
_reflns_number_gt                2936
_reflns_number_total             5648
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2012776_si_001.cif
_cod_data_source_block           '__CF3'
_cod_database_code               4068235