#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1512791
loop_
_publ_author_name
'B. Shaabani'
'A.A. Khandar'
'M. Dusek'
'M. Pojarova'
'F. Mahmoudi'
_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 ω 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/[σ²(Fo²)+(0.0595P)²+0.8881P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.38253(3) 0.60300(3) 0.15835(3) 0.01320(14) Uani 1 1 d U
O1 O 0.21771(13) 0.64566(13) 0.01533(17) 0.0150(3) Uani 1 1 d U
N1 N 0.32791(16) 0.45960(16) 0.2675(2) 0.0169(4) Uani 1 1 d U
N2 N 0.21692(17) 0.43067(16) 0.2502(2) 0.0175(4) Uani 1 1 d U
N3 N 0.11158(19) 0.39805(18) 0.2394(3) 0.0281(5) Uani 1 1 d .
N4 N 0.12732(16) 0.76343(16) -0.1996(2) 0.0160(4) Uani 1 1 d D
H1N4 H 0.1404 0.7952 -0.2949 0.019 Uiso 1 1 d RD
H2N4 H 0.0610 0.7246 -0.1943 0.019 Uiso 1 1 d RD
N5 N 0.35021(16) 0.74112(15) 0.3716(2) 0.0138(3) Uani 1 1 d .
N6 N 0.44121(16) 0.70475(15) -0.0109(2) 0.0134(4) Uani 1 1 d U
N7 N 0.57317(16) 0.57019(16) 0.2151(2) 0.0137(3) Uani 1 1 d .
C1 C 0.23327(19) 0.72000(18) -0.1007(2) 0.0128(4) Uani 1 1 d .
C2 C 0.56353(19) 0.71030(18) -0.0091(3) 0.0149(4) Uani 1 1 d .
H2 H 0.5996 0.7567 -0.0847 0.018 Uiso 1 1 calc R
C3 C 0.64147(19) 0.63757(18) 0.1215(2) 0.0137(4) Uani 1 1 d .
C4 C 0.7753(2) 0.63488(19) 0.1474(3) 0.0168(4) Uani 1 1 d .
H4 H 0.8208 0.6810 0.0817 0.020 Uiso 1 1 calc R
C5 C 0.8397(2) 0.5618(2) 0.2737(3) 0.0192(4) Uani 1 1 d .
H5 H 0.9293 0.5590 0.2942 0.023 Uiso 1 1 calc R
C6 C 0.7697(2) 0.49322(19) 0.3690(3) 0.0174(4) Uani 1 1 d .
H6 H 0.8115 0.4439 0.4540 0.021 Uiso 1 1 calc R
C7 C 0.6361(2) 0.49930(19) 0.3354(2) 0.0160(4) Uani 1 1 d .
H7 H 0.5889 0.4526 0.3984 0.019 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Cu1 N1 160.03(7) . .
N6 Cu1 O1 78.56(6) . .
N1 Cu1 O1 99.45(6) . .
N6 Cu1 N7 80.93(7) . .
N1 Cu1 N7 96.18(7) . .
O1 Cu1 N7 156.90(7) . .
N6 Cu1 N5 103.60(6) . .
N1 Cu1 N5 96.33(7) . .
O1 Cu1 N5 92.80(6) . .
N7 Cu1 N5 102.31(6) . .
C1 O1 Cu1 112.01(12) . .
N2 N1 Cu1 121.56(14) . .
N3 N2 N1 176.5(2) . .
C1 N4 H1N4 115.2 . .
C1 N4 H2N4 113.7 . .
H1N4 N4 H2N4 121.0 . .
C1 N5 N6 106.92(16) 4_576 4_576
C1 N5 Cu1 124.88(13) 4_576 .
N6 N5 Cu1 128.19(12) 4_576 .
C2 N6 N5 124.50(17) . 4_575
C2 N6 Cu1 117.11(14) . .
N5 N6 Cu1 118.27(13) 4_575 .
C7 N7 C3 119.26(17) . .
C7 N7 Cu1 128.54(14) . .
C3 N7 Cu1 112.05(13) . .
O1 C1 N4 118.01(17) . .
O1 C1 N5 124.00(18) . 4_575
N4 C1 N5 117.98(18) . 4_575
N6 C2 C3 114.62(18) . .
N6 C2 H2 122.7 . .
C3 C2 H2 122.7 . .
N7 C3 C4 121.66(19) . .
N7 C3 C2 115.05(17) . .
C4 C3 C2 123.28(19) . .
C3 C4 C5 118.6(2) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 119.60(19) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 118.86(19) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
N7 C7 C6 122.03(19) . .
N7 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.9580(17) .
Cu1 N1 1.9586(18) .
Cu1 O1 1.9713(14) .
Cu1 N7 2.0143(17) .
Cu1 N5 2.3797(17) .
O1 C1 1.284(3) .
N1 N2 1.197(3) .
N2 N3 1.156(3) .
N4 C1 1.346(3) .
N4 H1N4 0.8811 .
N4 H2N4 0.8283 .
N5 C1 1.360(3) 4_576
N5 N6 1.368(2) 4_576
N6 C2 1.287(3) .
N6 N5 1.368(2) 4_575
N7 C7 1.337(3) .
N7 C3 1.357(3) .
C1 N5 1.360(3) 4_575
C2 C3 1.466(3) .
C2 H2 0.9300 .
C3 C4 1.388(3) .
C4 C5 1.389(3) .
C4 H4 0.9300 .
C5 C6 1.384(3) .
C5 H5 0.9300 .
C6 C7 1.388(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
