Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study
David Schweinfurth; J. Krzystek; Igor Schapiro; Serhiy Demeshko; Johannes Klein; Joshua Telser; Andrew Ozarowski; Cheng-Yong Su; Franc Meyer; Mihail Atanasov; Frank Neese; Biprajit Sarkar; Inorganic Chemistry 52 (2013) 6880–6892; doi:10.1021/ic3026123

data_4335166
_publ_section_title
;
 Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived
 Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic,
 and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6880
_journal_page_last               6892
_journal_paper_doi               10.1021/ic3026123
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C60 H60 N20 Ni, 2(B F4)'
_chemical_formula_sum            'C60 H60 B2 F8 N20 Ni'
_chemical_formula_weight         1293.61
_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                93.789(17)
_cell_angle_beta                 105.242(13)
_cell_angle_gamma                94.670(14)
_cell_formula_units_Z            1
_cell_length_a                   10.1706(14)
_cell_length_b                   11.408(3)
_cell_length_c                   13.979(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.5
_cell_volume                     1553.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6435
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.309
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4599
_reflns_number_total             6077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3026123_si_002.cif
_cod_data_source_block           web01a
_cod_database_code               4335166