Weakly-coordinating anions stabilise the unprecedented monovalent and divalent η-benzene nickel cations [(η-C5H5)Ni(η-C6H6)Ni(η-C5H5)]2+ and [Ni(η-C6H6)2]2+
Priego, José L.; Doerrer, Linda H.; Rees, Leigh H.; Green, Malcolm. L. H.; Chemical Communications  (2000) 779–; doi:10.1039/b001190h

data_7110896
_publ_section_title
;
 Weakly-coordinating anions stabilise the unprecedented monovalent and
 divalent \h-benzene nickel cations [(\h-C5H5)Ni(\h-C6H6)Ni(\h-C5H5)]2+
 and [Ni(\h-C6H6)2]2+
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              779
_journal_paper_doi               10.1039/b001190h
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C43 H23 B F24 Ni'
_chemical_formula_structural     'C43 H23 B F24 Ni'
_chemical_formula_sum            'C43 H23 B F24 Ni'
_chemical_formula_weight         1065.13
_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
_cell_angle_alpha                86.902(6)
_cell_angle_beta                 90.131(6)
_cell_angle_gamma                61.171(6)
_cell_formula_units_Z            2
_cell_length_a                   12.889(5)
_cell_length_b                   13.191(6)
_cell_length_c                   14.420(4)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2143.6(14)
_computing_cell_refinement       DENZO
_computing_data_collection       'Enraf-Nonius DIP2000 Software - XPRESS'
_computing_data_reduction        'DENZO & SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7119
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.7811
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0026(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      1.317
_refine_ls_restrained_S_obs      1.384
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         0.194
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+2.4124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2037
_refine_ls_wR_factor_obs         0.1873
_reflns_number_observed          5856
_reflns_number_total             7119
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001190hsup1.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+2.4124P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+2.4124P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2143.55(14)
_cod_database_code               7110896