Ligating properties of a potentially tetradentate Schiff base [(CH3)2NCH2CH2N=CHC6H3(OH)(OMe)] with zinc(II), cadmium(II), cobalt(II), cobalt(III) and manganese(III) ions: synthesis and structural studies.
Sen, Soma; Talukder, Pritha; Dey, Subrata K.; Mitra, Samiran; Rosair, Georgina; Hughes, David L.; Yap, Glenn P. A.; Pilet, Guillaume; Gramlich, V.; Matsushita, T.; Dalton transactions (Cambridge, England : 2003)  (2006) 1758–1767; doi:10.1039/b512053e

data_7006562
_publ_section_title
;
 Ligating properties of a potentially tetradentate Schiff base
 [(CH3)2NCH2CH2N=CHC6H3(OH)(OMe)] with zinc(II), cadmium(II),
 cobalt(II), cobalt(III) and manganese(III) ions: synthesis and
 structural studies.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1758
_journal_page_last               1767
_journal_paper_doi               10.1039/b512053e
_journal_year                    2006
_chemical_formula_moiety         '2(C25 H36 Co N5 O4 S), C4 Co N4 S4'
_chemical_formula_structural     '[Co(LH)2(NCS)]2 [Co(NCS)4]'
_chemical_formula_sum            'C54 H72 Co3 N14 O8 S6'
_chemical_formula_weight         1414.41
_chemical_name_common            'Compound 4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                104.05(9)
_cell_angle_beta                 93.52(11)
_cell_angle_gamma                109.48(8)
_cell_formula_units_Z            2
_cell_length_a                   14.227(18)
_cell_length_b                   19.468(20)
_cell_length_c                   13.857(18)
_cell_measurement_reflns_used    5
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.4
_cell_volume                     3467(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Software (MSC, 1993)'
_computing_data_collection       'MSC/AFC Diffractometer Software (MSC, 1993)'
_computing_data_reduction        'MSC texSan/PROCESS (MSC, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       'scintillation counter; \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1902
_diffrn_reflns_av_sigmaI/netI    0.2561
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6804
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        6.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.2345
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                2520
_reflns_number_total             6457
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512053e.txt
_cod_data_source_block           ps1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3467(7)
_cod_database_code               7006562