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_7246444
_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
'C46 H46 O12 Zn, C3 H7 N O, 4(C0.50 H1.75 N0.25)'
_chemical_formula_sum            'C51 H60 N2 O13 Zn'
_chemical_formula_weight         974.38
_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   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                90
_cell_angle_beta                 98.828(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.514(8)
_cell_length_b                   17.306(5)
_cell_length_c                   10.282(3)
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.32
_cell_volume                     5541(3)
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_collection       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21277
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2628
_reflns_number_total             5445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00167a2.cif
_cod_data_source_block           Compound_7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7246444
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              88194
_shelx_hkl_checksum              44355