#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/90/7059037.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_7059037
loop_
_publ_author_name
'Rocha, Mariana'
'Ruiz, María Carolina'
'Echeverría, Gustavo A.'
'Piro, Oscar E.'
'Leon, Ignacio'
'Di Virgilio, Ana Laura'
'Frontera, Antonio'
'Gil, Diego Mauricio'
_publ_section_title
;
 Diethylaminophenyl-based Schiff base Cu(II) and V(IV) complexes:
 experimental and theoretical study and cytotoxicity assays
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18832
_journal_page_last               18842
_journal_paper_doi               10.1039/C9NJ04975D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C24 H34 Cu N4 O3'
_chemical_formula_weight         490.09
_chemical_name_systematic
'6,6'-((1E,1'E)-(ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(3-(diethylamino)phenolato) copper (II) monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-04 deposited with the CCDC.	2019-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.654(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5737(8)
_cell_length_b                   9.8513(4)
_cell_length_c                   12.4452(4)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.4560
_cell_measurement_theta_min      4.0870
_cell_volume                     2394.88(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.867
_diffrn_reflns_theta_min         3.281
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1036
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+3.8242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2273
_reflns_number_total             2575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04975d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059037
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.936
_oxdiff_exptl_absorpt_empirical_full_min 0.862
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.58471(12) 0.4680(2) 0.48504(18) 0.0336(5) Uani 1 1 d . . .
C2 C 0.58399(11) 0.5938(2) 0.42825(17) 0.0328(5) Uani 1 1 d . . .
C3 C 0.62028(12) 0.7034(2) 0.47458(18) 0.0362(5) Uani 1 1 d . . .
H3 H 0.6199 0.7852 0.4374 0.043 Uiso 1 1 calc R U .
C4 C 0.65746(13) 0.6955(3) 0.57531(19) 0.0397(5) Uani 1 1 d . . .
C5 C 0.65269(14) 0.5728(3) 0.6334(2) 0.0450(6) Uani 1 1 d . . .
H5 H 0.6732 0.5660 0.7027 0.054 Uiso 1 1 calc R U .
C6 C 0.61835(13) 0.4648(3) 0.58863(19) 0.0406(5) Uani 1 1 d . . .
H6 H 0.6170 0.3849 0.6282 0.049 Uiso 1 1 calc R U .
C7 C 0.55477(12) 0.3460(2) 0.44358(18) 0.0359(5) Uani 1 1 d . . .
H7 H 0.5567 0.2703 0.4883 0.043 Uiso 1 1 calc R U .
C8 C 0.49867(13) 0.1999(2) 0.31110(19) 0.0402(5) Uani 1 1 d . . .
H8A H 0.4520 0.1875 0.3312 0.048 Uiso 1 1 calc R U .
H8B H 0.5267 0.1271 0.3426 0.048 Uiso 1 1 calc R U .
C9 C 0.70249(15) 0.9283(3) 0.5569(2) 0.0544(7) Uani 1 1 d . . .
H9A H 0.7046 0.9081 0.4809 0.065 Uiso 1 1 calc R U .
H9B H 0.7452 0.9719 0.5810 0.065 Uiso 1 1 calc R U .
C10 C 0.74163(17) 0.7867(4) 0.7154(2) 0.0632(8) Uani 1 1 d . . .
H10A H 0.7595 0.6949 0.7196 0.076 Uiso 1 1 calc R U .
H10B H 0.7801 0.8482 0.7123 0.076 Uiso 1 1 calc R U .
C11 C 0.6454(2) 1.0252(4) 0.5704(3) 0.0757(10) Uani 1 1 d . . .
H11A H 0.6035 0.9871 0.5396 0.114 Uiso 1 1 calc R U .
H11B H 0.6547 1.1090 0.5347 0.114 Uiso 1 1 calc R U .
H11C H 0.6412 1.0421 0.6457 0.114 Uiso 1 1 calc R U .
C12 C 0.7054(2) 0.8159(5) 0.8135(3) 0.0815(11) Uani 1 1 d . . .
H12A H 0.6875 0.9066 0.8098 0.122 Uiso 1 1 calc R U .
H12B H 0.7367 0.8074 0.8757 0.122 Uiso 1 1 calc R U .
H12C H 0.6685 0.7526 0.8188 0.122 Uiso 1 1 calc R U .
N1 N 0.52507(10) 0.33196(19) 0.34857(15) 0.0355(4) Uani 1 1 d . . .
N2 N 0.69664(13) 0.8011(2) 0.61546(18) 0.0535(6) Uani 1 1 d . . .
O O 0.55004(9) 0.61237(17) 0.33435(12) 0.0409(4) Uani 1 1 d . . .
O1W O 0.5000 0.8647(4) 0.2500 0.170(3) Uani 1 2 d DS T P
H1W H 0.516(4) 0.8133(18) 0.203(4) 0.204 Uiso 1 1 d D U .
Cu Cu 0.5000 0.47828(4) 0.2500 0.03520(15) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
C6 C1 C7 118.1(2) . .
C6 C1 C2 117.5(2) . .
C7 C1 C2 124.4(2) . .
O C2 C3 118.2(2) . .
O C2 C1 123.2(2) . .
C3 C2 C1 118.6(2) . .
C2 C3 C4 123.0(2) . .
N2 C4 C3 121.9(2) . .
N2 C4 C5 121.1(2) . .
C3 C4 C5 117.0(2) . .
C6 C5 C4 120.4(2) . .
C5 C6 C1 123.2(2) . .
N1 C7 C1 125.1(2) . .
N1 C8 C8 106.48(15) . 2_655
N2 C9 C11 114.3(3) . .
C12 C10 N2 112.5(3) . .
C7 N1 C8 121.0(2) . .
C7 N1 Cu 125.58(16) . .
C8 N1 Cu 112.93(15) . .
C4 N2 C9 122.1(2) . .
C4 N2 C10 121.5(2) . .
C9 N2 C10 116.1(2) . .
C2 O Cu 126.89(15) . .
O Cu O 92.89(10) . 2_655
O Cu N1 163.78(8) . 2_655
O Cu N1 93.79(7) 2_655 2_655
O Cu N1 93.79(7) . .
O Cu N1 163.78(8) 2_655 .
N1 Cu N1 83.74(11) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.410(3) .
C1 C7 1.420(3) .
C1 C2 1.426(3) .
C2 O 1.320(3) .
C2 C3 1.396(3) .
C3 C4 1.411(3) .
C4 N2 1.369(3) .
C4 C5 1.414(4) .
C5 C6 1.359(4) .
C7 N1 1.291(3) .
C8 N1 1.465(3) .
C8 C8 1.525(5) 2_655
C9 N2 1.457(4) .
C9 C11 1.488(5) .
C10 C12 1.479(5) .
C10 N2 1.485(4) .
N1 Cu 1.9356(19) .
O Cu 1.9172(16) .
Cu O 1.9172(16) 2_655
Cu N1 1.9356(19) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O 0.849(10) 2.39(5) 2.847(4) 115(4) 2_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349560
