Metal−Metal Bonding in Mixed Valence Ni25+Complexes and Spectroscopic Evidence for a Ni26+Species
Berry, John F.; Bothe, Eberhard; Cotton, F. Albert; Ibragimov, Sergey A.; Murillo, Carlos A.; Villagrán, Dino; Wang, Xiaoping; Inorganic Chemistry 45 (2006) 4396–4406; doi:10.1021/ic060125q

data_4332207
_publ_section_title
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 Metal&#x2212;Metal Bonding in Mixed Valence Ni25+Complexes and
 Spectroscopic Evidence for a Ni26+Species
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_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4396
_journal_page_last               4406
_journal_paper_doi               10.1021/ic060125q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C76 H64 B F4 N12 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H68 B Cl4 F4 N12 Ni2'
_chemical_formula_weight         1519.47
_chemical_name_common            '[Ni2(TPG)4]BF4, 2CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5916(14)
_cell_length_b                   18.8152(15)
_cell_length_c                   21.6622(18)
_cell_measurement_reflns_used    8550
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     7170.0(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21976
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.248(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8028
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+5.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                6418
_reflns_number_total             8028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060125qsup1.cif
_cod_data_source_block           2BF4TwoCH2Cl2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4332207