Selective complexation of 3d metal(ii) ions with multidentate and chiral isomers derived from condensation of 2-pyridinecarboxaldehyde with triethylenetetramine
Lee, Yong-Min; Kim, Eun-Sook; Kim, Hee-Jin; Choi, Hee Jung; Kim, Young-Inn; Kang, Sung Kwon; Choi, Sung-Nak; Dalton Transactions  (2009) 126–133; doi:10.1039/b815621b

data_7000219
_publ_section_title
;
 Selective complexation of 3d metal(ii) ions with multidentate and
 chiral isomers derived from condensation of 2-pyridinecarboxaldehyde
 with triethylenetetramine
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              126
_journal_page_last               133
_journal_paper_doi               10.1039/b815621b
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 Mn N8 S2'
_chemical_formula_sum            'C20 H24 Mn N8 S2'
_chemical_formula_weight         495.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.3730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4649(8)
_cell_length_b                   17.7127(10)
_cell_length_c                   16.6848(10)
_cell_measurement_reflns_used    1791
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.77
_cell_measurement_theta_min      2.44
_cell_volume                     4570.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39391
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03, (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0482P)^2^+2.3467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3977
_reflns_number_total             8514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815621b.txt
_cod_data_source_block           Mn(edibPy)(NCS)2
_cod_database_code               7000219