#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716018.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_7716018
loop_
_publ_author_name
'Côrte-Real, Leonor'
'Sergi, Baris'
'Yildirim, Busra'
'Colucas, Raquel'
'Starosta, Radosław'
'Fontrodona, Xavier'
'Romero, Isabel'
'André, Vânia'
'Acilan, Ceyda'
'Correia, Isabel'
_publ_section_title
;
 Enhanced selectivity towards melanoma cells with zinc(II)-Schiff bases
 containing imidazole derivatives.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9416
_journal_page_last               9432
_journal_paper_doi               10.1039/d4dt00733f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C17 H18 N4 O'
_chemical_formula_weight         294.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-17 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.652(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.439(2)
_cell_length_b                   17.238(4)
_cell_length_c                   10.585(3)
_cell_measurement_reflns_used    1407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.32
_cell_volume                     1482.7(7)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2014)'
_computing_data_collection       'BRUKER SMART (Bruker, 2014)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2014)'
_computing_molecular_graphics    â\/EoeMercury
_computing_publication_material  â\/EoeWinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Photon area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15536
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.570
_diffrn_reflns_theta_min         2.321
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+0.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1842
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00733f2.cif
_cod_data_source_block           lcr21
_cod_depositor_comments
;
Adding full bibliography for 7716017--7716018.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C34 H36 N8 O2'
_cod_original_formula_weight         588.71
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1482.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716018
_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   0.985
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0173(2) 0.34855(9) 0.26860(17) 0.0329(5) Uani 1 1 d . . . . .
H01 H 1.0757 0.3453 0.2182 0.049 Uiso 1 1 calc R U . . .
N1 N 0.8663(2) 0.38779(10) 0.45432(19) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.4068(2) 0.31477(10) 1.00566(18) 0.0218(4) Uani 1 1 d . . . . .
N4 N 0.2173(2) 0.31767(11) 1.11435(18) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.7289(3) 0.36027(12) 0.7391(2) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.7924(3) 0.40828(13) 0.5442(2) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.8704(3) 0.44099(13) 0.3583(2) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.7986(3) 0.51557(13) 0.3537(2) 0.0225(5) Uani 1 1 d . . . . .
C8 C 0.9509(3) 0.41987(13) 0.2604(2) 0.0225(5) Uani 1 1 d . . . . .
C17 C 0.3527(3) 0.35125(14) 1.0998(2) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.1829(3) 0.25773(13) 1.0244(2) 0.0256(6) Uani 1 1 d . . . . .
H16 H 0.0940 0.2240 1.0122 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7176(3) 0.53364(13) 0.4514(2) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.6674 0.5817 0.4512 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7138(3) 0.48042(13) 0.5449(2) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.6600 0.4914 0.6088 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7976(3) 0.35015(14) 0.6476(2) 0.0261(6) Uani 1 1 d . . . . .
H11 H 0.8538 0.3040 0.6456 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2977(3) 0.25538(13) 0.9566(3) 0.0278(6) Uani 1 1 d . . . . .
H15 H 0.3022 0.2207 0.8903 0.033 Uiso 1 1 calc R U . . .
C5 C 0.8090(3) 0.56847(13) 0.2549(2) 0.0270(6) Uani 1 1 d . . . . .
H5 H 0.7635 0.6178 0.2525 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5944(3) 0.27836(13) 0.8710(2) 0.0280(6) Uani 1 1 d . . . . .
H13A H 0.5055 0.2754 0.7909 0.034 Uiso 1 1 calc R U . . .
H13B H 0.6053 0.2278 0.9126 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8863(3) 0.54686(14) 0.1625(2) 0.0292(6) Uani 1 1 d . . . . .
H6 H 0.8930 0.5818 0.0973 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9559(3) 0.47272(14) 0.1644(2) 0.0278(6) Uani 1 1 d . . . . .
H7 H 1.0064 0.4592 0.0995 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5513(3) 0.33733(14) 0.9613(3) 0.0301(6) Uani 1 1 d . . . . .
H14A H 0.6448 0.3441 1.0373 0.036 Uiso 1 1 calc R U . . .
H14B H 0.5295 0.3868 0.9162 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7538(3) 0.29817(15) 0.8367(3) 0.0339(6) Uani 1 1 d . . . . .
H12A H 0.8360 0.3142 0.9154 0.041 Uiso 1 1 calc R U . . .
H12B H 0.7947 0.2523 0.8026 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4359(4) 0.41964(16) 1.1745(3) 0.0437(8) Uani 1 1 d . . . . .
H18C H 0.3547 0.4564 1.1844 0.065 Uiso 1 1 calc R U . . .
H18B H 0.5062 0.4434 1.1279 0.065 Uiso 1 1 calc R U . . .
H18A H 0.5005 0.4033 1.2595 0.065 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
C2 N1 C9 117.74(19) . . ?
C17 N3 C15 107.30(19) . . ?
C17 N3 C14 125.68(19) . . ?
C15 N3 C14 126.98(19) . . ?
C17 N4 C16 105.88(19) . . ?
C11 N2 C12 115.5(2) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 C11 115.4(2) . . ?
C3 C2 C11 121.0(2) . . ?
N1 C9 C10 122.3(2) . . ?
N1 C9 C8 118.5(2) . . ?
C10 C9 C8 119.2(2) . . ?
C5 C10 C9 120.1(2) . . ?
C5 C10 C4 122.5(2) . . ?
C9 C10 C4 117.4(2) . . ?
O1 C8 C7 124.0(2) . . ?
O1 C8 C9 117.18(19) . . ?
C7 C8 C9 118.8(2) . . ?
N4 C17 N3 110.7(2) . . ?
N4 C17 C18 125.6(2) . . ?
N3 C17 C18 123.6(2) . . ?
C15 C16 N4 109.9(2) . . ?
C3 C4 C10 119.6(2) . . ?
C4 C3 C2 119.3(2) . . ?
N2 C11 C2 123.0(2) . . ?
C16 C15 N3 106.2(2) . . ?
C6 C5 C10 119.5(2) . . ?
C14 C13 C12 112.3(2) . . ?
C5 C6 C7 121.1(2) . . ?
C8 C7 C6 121.2(2) . . ?
N3 C14 C13 112.74(19) . . ?
N2 C12 C13 111.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.344(3) . ?
N1 C2 1.319(3) . ?
N1 C9 1.377(3) . ?
N3 C17 1.357(3) . ?
N3 C15 1.381(3) . ?
N3 C14 1.472(3) . ?
N4 C17 1.326(3) . ?
N4 C16 1.382(3) . ?
N2 C11 1.267(3) . ?
N2 C12 1.463(3) . ?
C2 C3 1.410(3) . ?
C2 C11 1.476(3) . ?
C9 C10 1.416(3) . ?
C9 C8 1.431(3) . ?
C10 C5 1.408(3) . ?
C10 C4 1.420(3) . ?
C8 C7 1.373(3) . ?
C17 C18 1.486(3) . ?
C16 C15 1.353(3) . ?
C4 C3 1.356(3) . ?
C5 C6 1.366(3) . ?
C13 C14 1.506(3) . ?
C13 C12 1.524(3) . ?
C6 C7 1.404(3) . ?
