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_7036556
_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_sum            'C28 H28 Cl3 N3 O Ru'
_chemical_formula_weight         630
_chemical_name_systematic
'(\h6-p-cymene)(N-(2-((5-chloro-2-hydroxyphenyl)methylimino)ethyl)-7-chloroquinolin-4-amine) chlororuthenium(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.675(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3205(14)
_cell_length_b                   15.822(5)
_cell_length_c                   18.804(5)
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7875
_cell_measurement_theta_min      3.0175
_cell_volume                     2694.4(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29607
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaner, J. & Tompa, H. 1965)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.5527
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/petroleum ether'
_exptl_crystal_size_max          0.1152
_exptl_crystal_size_mid          0.0830
_exptl_crystal_size_min          0.0579
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    109
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0163
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3412
_reflns_number_total             6414
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5dt02410b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 7036554--7036558.cif.

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2694.3(12)
_cod_original_formula_sum        'C28 H28 Cl3 N3 O1 Ru1'
_cod_database_code               7036556