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_7110894
_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         'C32 H12 B F24, C10 H10 Ni'
_chemical_formula_structural     'C42 H22 B F24 Ni'
_chemical_formula_sum            'C42 H22 B F24 Ni'
_chemical_formula_weight         1052.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.792(3)
_cell_length_b                   12.679(3)
_cell_length_c                   21.434(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4290.2(15)
_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      293(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    0.0422
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2802
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.0214
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.451
_refine_ls_goodness_of_fit_obs   1.457
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.516
_refine_ls_restrained_S_obs      1.450
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_obs          0.0921
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+31.9699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1973
_refine_ls_wR_factor_obs         0.1857
_reflns_number_observed          2760
_reflns_number_total             2802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001190hsup1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+31.9699P] 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^)+(0.0337P)^2^+31.9699P] 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        4290.1(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110894