Synthesis, crystal structure, antimicrobial activity and electrochemistry study of chromium(III) and copper(II) complexes based on semicarbazone Schiff base and azide ligands
B. Shaabani; A.A. Khandar; M. Dusek; M. Pojarova; F. Mahmoudi; Inorganica Chimica Acta 394 (2013) 563–568; doi:10.1016/j.ica.2012.08.027

data_1512790
_publ_section_title
;
 Synthesis, crystal structure, antimicrobial activity and electrochemistry
 study of chromium(III) and copper(II) complexes based on semicarbazone
 Schiff base and azide ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              563
_journal_page_last               568
_journal_paper_doi               10.1016/j.ica.2012.08.027
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C16 H20 Cr2 N14 O4'
_chemical_formula_sum            'C16 H20 Cr2 N14 O4'
_chemical_formula_weight         576.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7622(2)
_cell_length_b                   11.1757(2)
_cell_length_c                   11.8650(2)
_cell_measurement_reflns_used    7592
_cell_measurement_temperature    120
_cell_measurement_theta_max      67
_cell_measurement_theta_min      4
_cell_volume                     1121.14(4)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13892
_diffrn_reflns_theta_full        65.628
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_min         5.532
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.507
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0002503
_refine_ls_shift/su_mean         0.1301513
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 674. 900. 361. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0896
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0896
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1724
_reflns_number_total             1986
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ICA-2013-394-563-568-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               1512790