Structural, Spectral, Electric-Field-Induced Second Harmonic, and Theoretical Study of Ni(II), Cu(II), Zn(II), and VO(II) Complexes with [N2O2] Unsymmetrical Schiff Bases of S-Methylisothiosemicarbazide Derivatives
Julieta Gradinaru; Alessandra Forni; Vadim Druta; Francesca Tessore; Sandro Zecchin; Silvio Quici; Nicolae Garbalau; Inorganic Chemistry 46 (2007) 884–895; doi:10.1021/ic062035r

data_4307536
_publ_contact_author_address
;    CNR - Istituto di Scienze e Tecnologie Molecolari
     Via Golgi 19
     I-20133 Milano
     Italy
;
_publ_contact_author_email       a.forni@istm.cnr.it
_publ_contact_author_fax         39(2)50314300
_publ_contact_author_name        'Dr. Alessandra Forni'
_publ_contact_author_phone       39(2)50314273
_publ_section_title
;
Structural, Spectral, Electric-Field-Induced Second Harmonic, and
Theoretical Study of Ni(II), Cu(II), Zn(II), and VO(II) Complexes with
[N2O2] Unsymmetrical Schiff Bases of S-Methylisothiosemicarbazide
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              884
_journal_page_last               895
_journal_paper_doi               10.1021/ic062035r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C19 H17 Cu N3 O2 S'
_chemical_formula_sum            'C19 H17 Cu N3 O2 S'
_chemical_formula_weight         414.96
_chemical_name_systematic
; 
[8-(2'-oxyphenyl)-3-methyl-1-phenyl-6-thiomethyl-1-one-4,5,7-
triazaocta-1,3,5,7-tetraenato(-)-2'-olato(-)O,O',N4N7]copper(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.312(3)
_cell_length_b                   18.545(17)
_cell_length_c                   20.892(12)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     3608(4)
_computing_cell_refinement       'MOSFLM version 6.11c (Leslie, 1992)'
_computing_data_collection       'Mar software'
_computing_data_reduction        'MOSFLM, SCALA (Evans, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97,PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Mar345 Imaging Plate'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'Si(111) and Si(220) double-crystal'
_diffrn_radiation_source         'NdBFe multipole wiggler'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19016
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.8674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2391
_reflns_number_total             2815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062035rsi20061024_043631_2.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4307536