Isolation of four new Co(II)/Co(III) and Ni(II) complexes with a pentadentate Schiff base ligand: syntheses, structural descriptions and magnetic studies.
Banerjee, Sambuddha; Nandy, Madhusudan; Sen, Soma; Mandal, Sandip; Rosair, Georgina M.; Slawin, Alexandra M. Z.; Gómez García, Carlos J; Clemente-Juan, Juan M; Zangrando, Ennio; Guidolin, Nicol; Mitra, Samiran; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1652–1661; doi:10.1039/c0dt00923g

data_7014519
_publ_section_title
;
 Isolation of four new Co(II)/Co(III) and Ni(II) complexes with a
 pentadentate Schiff base ligand: syntheses, structural descriptions
 and magnetic studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1652
_journal_page_last               1661
_journal_paper_doi               10.1039/c0dt00923g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H48 Co4 N5 O13 1+, (N O3 1-), 2(H2 O)'
_chemical_formula_sum            'C40 H52 Co4 N6 O18'
_chemical_formula_weight         1140.60
_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                86.68(2)
_cell_angle_beta                 88.72(3)
_cell_angle_gamma                65.55(2)
_cell_formula_units_Z            2
_cell_length_a                   11.983(3)
_cell_length_b                   13.084(3)
_cell_length_c                   16.634(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.5
_cell_volume                     2370.1(11)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'XPRESS (MacScience, 2002)'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type
'Enraf-Nonius dip1030 image plate diffractometer'
_diffrn_measurement_method       '\f-scans with narrow frames'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31286
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_correction_T_min  0.4334
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                6250
_reflns_number_total             10208
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0DT00923G.TXT
_cod_data_source_block           ju389
_cod_original_cell_volume        2370.1(10)
_cod_database_code               7014519