Glycosylated metal chelators as anti-parasitic agents with tunable selectivity.
Reddy, Andrew; Sangenito, Leandro Stefano; Guedes, Arthur de Azevedo; Branquinha, Marta Helena; Kavanagh, Kevin; McGinley, John; Dos Santos, André Luis Souza; Velasco-Torrijos, Trinidad; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5297–5307; doi:10.1039/c6dt04615k

data_7042909
_publ_section_title
;
 Glycosylated metal chelators as anti-parasitic agents with tunable
 selectivity.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5297
_journal_page_last               5307
_journal_paper_doi               10.1039/c6dt04615k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C30 H34 Cl4 Cu2 N6 O2, C26 H28 Cl4 Cu2 N4 O2'
_chemical_formula_sum            'C56 H62 Cl8 Cu4 N10 O4'
_chemical_formula_weight         1476.91
_chemical_melting_point          451
_chemical_name_systematic
'Cis-dichloro(N-[4-(hydroxyphenyl)methyl]-2-pyridinemethamino)copper '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.9980(10)
_cell_angle_beta                 96.5800(10)
_cell_angle_gamma                115.3470(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9914(6)
_cell_length_b                   12.6755(6)
_cell_length_c                   12.6960(6)
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.22
_cell_volume                     1492.65(13)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.211
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction.
wR2(int) was 0.0472 before and 0.0380 after correction.
The Ratio of minimum to maximum transmission is 0.925.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       fragment
_exptl_crystal_F_000             752
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7707
_reflns_number_total             8816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04615k2.cif
_cod_data_source_block           tcd375
_cod_original_cell_volume        1492.64(13)
_cod_database_code               7042909
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              54212