A Versatile Series of Nickel(II) Complexes Derived from Tetradentate Imine/Pyridyl Ligands and Various Pseudohalides: Azide and Cyanate Compared
Mohammad Habib; Tapan K. Karmakar; Guillem Aromí; Jordi Ribas-Ariño; Hoong-Kun Fun; Suchada Chantrapromma; Swapan K. Chandra; Inorganic Chemistry 47 (2008) 4109–4117; doi:10.1021/ic701754u

data_4304272
_publ_section_title
;
A Versatile Series of Nickel(II) Complexes Derived from Tetradentate
Imine/Pyridyl Ligands and Various Pseudohalides: Azide and Cyanate
Compared
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4109
_journal_page_last               4117
_journal_paper_doi               10.1021/ic701754u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C56 H47 N12 Ni2 O0.75 S4'
_chemical_formula_weight         1145.72
_chemical_name_systematic
; 
 ? 
;
_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                92.4880(10)
_cell_angle_beta                 90.2890(10)
_cell_angle_gamma                98.2270(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8934(3)
_cell_length_b                   14.1523(3)
_cell_length_c                   15.5819(3)
_cell_measurement_temperature    100.0(1)
_cell_volume                     2811.15(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68887
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.8064
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         16471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0580P)^2^+0.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                11105
_reflns_number_total             16471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701754u-file001_3.cif
_cod_data_source_block           Compd.3
_cod_database_code               4304272