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_7104930
_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         'C32 H36 N8 Ni2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C34 H41 N8 Ni2 O0.5'
_chemical_formula_weight         687.17
_chemical_name_systematic
;
?
;
_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                 97.060(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.529(2)
_cell_length_b                   8.8499(9)
_cell_length_c                   20.938(2)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.740
_cell_measurement_theta_min      2.813
_cell_volume                     3223.5(6)
_computing_cell_refinement       'Bruker SAINT 7.34a'
_computing_data_collection       'Bruker SAINT 7.34a'
_computing_data_reduction        'Bruker SAINT 7.34a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode + INCOATEC Muti-Layer-Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            96839
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Vers. 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         11664
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0338P)^2^+1.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                10026
_reflns_number_total             11664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912604j.txt
_cod_data_source_block           1
_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      P2(1)/c
_cod_original_formula_sum        'C34 H41 N8 Ni2 O0.50'
_cod_database_code               7104930