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_4304270
_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            'C28 H30 Cl2 N14 Ni2 O9'
_chemical_formula_weight         894.98
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 110.9573(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.880(2)
_cell_length_b                   13.2773(16)
_cell_length_c                   14.2533(17)
_cell_measurement_temperature    100.0(1)
_cell_volume                     3513.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17761
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.7980
_exptl_absorpt_correction_T_min  0.5550
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_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     491
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1157P)^2^+10.5624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                6082
_reflns_number_total             7746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701754u-file001_1.cif
_cod_data_source_block           Compd.1
_cod_original_cell_volume        3513.4(7)
_cod_original_sg_symbol_H-M      'C 1 c 1 '
_cod_database_code               4304270