Three new coordination geometries of homoleptic Zn complexes of curcuminoids and their high antiproliferative potential
Meza-Morales, William; Alvarez-Ricardo, Yair; Obregón-Mendoza, Marco A.; Arenaza-Corona, Antonino; Ramírez-Apan, María Teresa; Toscano, Rubén A.; Poveda-Jaramillo, Juan Carlos; Enríquez, Raúl G.; RSC Advances 13 (2023) 8577–8585; doi:10.1039/D3RA00167A

data_7246443
_publ_section_title
;
 Three new coordination geometries of homoleptic Zn complexes of
 curcuminoids and their high antiproliferative potential
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              8577
_journal_page_last               8585
_journal_paper_doi               10.1039/D3RA00167A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C54.96 H57.58 N1.65 O18 Zn'
_chemical_formula_sum            'C54.96 H57.58 N1.65 O18 Zn'
_chemical_formula_weight         1094.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-01-07 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                76.704(8)
_cell_angle_beta                 88.171(7)
_cell_angle_gamma                79.407(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7998(19)
_cell_length_b                   11.640(3)
_cell_length_c                   15.758(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.66
_cell_volume                     1368.5(6)
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (H\"ubschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 Venture \k geometry diffractometer 208039-1'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28466
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             573
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5180
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0818
_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/[\s^2^(Fo^2^)+(0.1013P)^2^+2.2969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3217
_reflns_number_total             5180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00167a2.cif
_cod_data_source_block           Compound_5
_cod_database_code               7246443
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              99623
_shelx_hkl_checksum              72984