Electronic structure of the members of the electron transfer series [NiL](z) (z = 3+, 2+, 1+, 0) and [NiL(X)](n) (X = Cl, CO, P(OCH(3))(3)) species containing a tetradentate, redox-noninnocent, Schiff base macrocyclic ligand L: an experimental and density functional theoretical study.
Ghosh, Meenakshi; Weyhermüller, Thomas; Wieghardt, Karl; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1996–2007; doi:10.1039/b916682c

data_7024409
_publ_section_title
;
 Electronic structure of the members of the electron transfer series
 [NiL](z) (z = 3+, 2+, 1+, 0) and [NiL(X)](n) (X = Cl, CO, P(OCH(3))(3))
 species containing a tetradentate, redox-noninnocent, Schiff base
 macrocyclic ligand L: an experimental and density functional theoretical
 study.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1996
_journal_page_last               2007
_journal_paper_doi               10.1039/b916682c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '(C15 H20 N4 Ni), 0.5 (C4 H12 O)'
_chemical_formula_sum            'C17 H26 N4 Ni O0.5'
_chemical_formula_weight         353.13
_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                83.570(3)
_cell_angle_beta                 70.279(3)
_cell_angle_gamma                86.023(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5799(15)
_cell_length_b                   9.3919(16)
_cell_length_c                   10.7666(18)
_cell_measurement_temperature    100(2)
_cell_volume                     811.1(2)
_computing_cell_refinement       'Bruker SAINT 6.34A'
_computing_data_collection       'Bruker SAINT 6.34A'
_computing_data_reduction        'Bruker SAINT 6.34A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method
'images at 0.5 deg. stepwise rotation in omega abd phi, 10 sec. frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, INCOATEC Multi-Layer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.260
_refine_diff_density_min         -2.900
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+4.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.2944
_reflns_number_gt                3555
_reflns_number_total             4511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916682c.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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17 H26 N4 Ni O0.50'
_cod_database_code               7024409