Antimalarial activity of ruthenium(ii) and osmium(ii) arene complexes with mono- and bidentate chloroquine analogue ligands.
Ekengard, Erik; Glans, Lotta; Cassells, Irwin; Fogeron, Thibault; Govender, Preshendren; Stringer, Tameryn; Chellan, Prinessa; Lisensky, George C.; Hersh, William H.; Doverbratt, Isa; Lidin, Sven; de Kock, Carmen; Smith, Peter J.; Smith, Gregory S.; Nordlander, Ebbe; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19314–19329; doi:10.1039/c5dt02410b

data_7036558
_publ_section_title
;
 Antimalarial activity of ruthenium(ii) and osmium(ii) arene complexes
 with mono- and bidentate chloroquine analogue ligands.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19314
_journal_page_last               19329
_journal_paper_doi               10.1039/c5dt02410b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C28 H28 Cl2 I N3 O Ru'
_chemical_formula_sum            'C28 H28 Cl2 I N3 O Ru'
_chemical_formula_weight         721.40
_chemical_name_systematic
'(\h6-p-cymene)(N-(2-((5-iodo-2-hydroxyphenyl)methylimino)ethyl)-7-chloroquinolin-4-amine) chlororuthenium(II)'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX2 v2014.11-0'
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.422(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5071(11)
_cell_length_b                   18.214(3)
_cell_length_c                   22.628(4)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.196
_cell_measurement_theta_min      2.411
_cell_volume                     2681.1(8)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.10.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear dark orange-red'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/petroleum ether'
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+4.5110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5336
_reflns_number_total             6003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02410b2.cif
_cod_data_source_block           ee_164_p286_0m_a
_cod_depositor_comments
'Adding full bibliography for 7036554--7036558.cif.'
_cod_original_cell_volume        2681.0(8)
_cod_database_code               7036558
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              17895