Redox-noninnocence of N,N'-bis(6-methyl-2-pyridylmethylene)ethane-1,2-diamine (L): synthesis and characterization of diamagnetic [Ni(II)2(L**)2] and [Zn(II)2(L)Cl4]((L**)2- pi diradical dianion of L).
Mondal, Amrita; Weyhermüller, Thomas; Wieghardt, Karl; Chemical communications (Cambridge, England)  (2009) 6098–6100; doi:10.1039/b912604j

data_7104931
_publ_section_title
;
 Redox-noninnocence of
 N,N'-bis(6-methyl-2-pyridylmethylene)ethane-1,2-diamine (L): synthesis
 and characterization of diamagnetic [Ni(II)2(L**)2] and
 [Zn(II)2(L)Cl4]((L**)2- pi diradical dianion of L).
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6098
_journal_page_last               6100
_journal_paper_doi               10.1039/b912604j
_journal_year                    2009
_chemical_formula_moiety         'C16 H18 Cl4 N4 Zn2, 2 (C2 H3 N)'
_chemical_formula_sum            'C20 H24 Cl4 N6 Zn2'
_chemical_formula_weight         620.99
_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                108.0330(10)
_cell_angle_beta                 91.8910(10)
_cell_angle_gamma                93.1840(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3895(6)
_cell_length_b                   9.3625(8)
_cell_length_c                   9.7615(8)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.24
_cell_measurement_theta_min      3.44
_cell_volume                     640.28(9)
_computing_cell_refinement       'SAINT 7.34A, Bruker AXS'
_computing_data_collection       'SAINT 7.34A, Bruker AXS'
_computing_data_reduction        'SAINT 7.34A, Bruker AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'rotating anode, 50 kV, 40 mA, INCOATEC Multi-Layer-Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23460
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0364P)^2^+0.0806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                5021
_reflns_number_total             5597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912604j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               7104931