Cu(ii) and V(iv)O complexes with tri- or tetradentate ligands based on (2-hydroxybenzyl)-l-alanines reveal promising anticancer therapeutic potential.
Ribeiro, Nádia; Bulut, Ipek; Cevatemre, Buse; Teixeira, Carlos; Yildizhan, Yasemin; André, Vânia; Adão, Pedro; Pessoa, João Costa; Acilan, Ceyda; Correia, Isabel; Dalton transactions (Cambridge, England : 2003) 50 (2021) 157–169; doi:10.1039/d0dt03331f

data_7705752
_publ_section_title
;
 Cu(ii) and V(iv)O complexes with tri- or tetradentate ligands based on
 (2-hydroxybenzyl)-l-alanines reveal promising anticancer therapeutic
 potential.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              157
_journal_page_last               169
_journal_paper_doi               10.1039/d0dt03331f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C30 H37 Cl Cu N2 O3'
_chemical_formula_weight         572.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.453(6)
_cell_length_b                   10.493(2)
_cell_length_c                   20.097(4)
_cell_measurement_reflns_used    19065
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      2.814
_cell_volume                     6268(3)
_computing_cell_refinement       'BRUKER SMART (Bruker, 2014)'
_computing_data_collection       'BRUKER SMART (Bruker, 2014)'
_computing_data_reduction        'BRUKER SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Mercury 4.2.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19065
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.814
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10806
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.684
_reflns_Friedel_fraction_full    0.719
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                6843
_reflns_number_total             10806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03331f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705752.cif.
;
_cod_original_cell_volume        6268(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C30 H37 Cl1 Cu1 N2 O3'
_cod_database_code               7705752
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              30406
_shelx_fab_checksum              11502
_platon_squeeze_void_probe_radius 1.20