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_4335165
_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_sum            'C57 H66 B2 F8 N12 Ni'
_chemical_formula_weight         1151.55
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.320(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.564(5)
_cell_length_b                   15.4972(17)
_cell_length_c                   18.9103(19)
_cell_measurement_temperature    100(2)
_cell_volume                     12313(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  KappaCCD
_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  0.1207
_diffrn_reflns_av_sigmaI/netI    0.1727
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29659
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.9201
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10743
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                5060
_reflns_number_total             10743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3026123_si_001.cif
_cod_data_source_block           ni
_cod_database_code               4335165