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_1512791
_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         'C7 H7 Cu N7 O'
_chemical_formula_sum            'C7 H7 Cu N7 O'
_chemical_formula_weight         268.74
_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
_cell_angle_alpha                90.0
_cell_angle_beta                 99.9107(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.52999(14)
_cell_length_b                   11.13677(15)
_cell_length_c                   8.09356(12)
_cell_measurement_reflns_used    6581
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      66.9249
_cell_measurement_theta_min      3.9661
_cell_volume                     934.97(2)
_computing_cell_refinement       'Crysalis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'Crysalis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'Crysalis PRO (Oxford Diffraction, 2010)'
_computing_publication_material  'publCIF (MacMahon, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8674
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.1812
_exptl_crystal_size_mid          0.0886
_exptl_crystal_size_min          0.0454
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0595P)^2^+0.8881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1551
_reflns_number_total             1678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-563-568-2.cif
_cod_data_source_block           ind4_4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1512791