Synthesis, Structural, and Magnetic Characterization of Linear and Bent Geometry Cobalt(II) and Nickel(II) Amido Complexes: Evidence of Very Large Spin-Orbit Coupling Effects in Rigorously Linear Coordinated Co2+
Aimee M. Bryan; W. Alexander Merrill; William M. Reiff; James C. Fettinger; Philip P. Power; Inorganic Chemistry 51 (2012) 3366–3373; doi:10.1021/ic2012414

data_4328603
_publ_section_title
;
 Synthesis, Structural, and Magnetic Characterization of Linear and Bent
 Geometry Cobalt(II) and Nickel(II) Amido Complexes: Evidence of Very
 Large Spin-Orbit Coupling Effects in Rigorously Linear Coordinated Co2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3366
_journal_page_last               3373
_journal_paper_doi               10.1021/ic2012414
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C48 H52 Co N2'
_chemical_formula_sum            'C48 H52 Co N2'
_chemical_formula_weight         715.85
_chemical_name_common            Co{N(H)ArMe6}2_compound3
_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                107.353(2)
_cell_angle_beta                 100.442(2)
_cell_angle_gamma                95.132(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6706(13)
_cell_length_b                   11.7687(16)
_cell_length_c                   18.198(3)
_cell_measurement_temperature    90(2)
_cell_volume                     1921.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_diffrn_measurement_method       \W
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20985
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9533
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (sheldrick, 2006)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.477
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+7.2203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                6173
_reflns_number_total             8804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012414_si_001_3.cif
_cod_data_source_block           alex
_cod_database_code               4328603