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_7036557
_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 H29 Cl2 N3 O1 Ru1'
_chemical_formula_sum            'C28 H29 Cl2 N3 O Ru'
_chemical_formula_weight         595.6
_chemical_name_common            'Cymene chloroquinoline ruthenium'
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.018(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9756(16)
_cell_length_b                   15.207(3)
_cell_length_c                   18.917(3)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.079
_cell_measurement_theta_min      2.329
_cell_volume                     2515.7(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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_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_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29412
_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         27.091
_diffrn_reflns_theta_min         1.736
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark orange-red'
_exptl_crystal_density_diffrn    1.5725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, hexane'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details
'  5254 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    235
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0468
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                10197
_reflns_number_total             11009
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5dt02410b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036554--7036558.cif.
;
_cod_original_formula_sum        'C28 H29 Cl2 N3 O1 Ru1'
_cod_database_code               7036557
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.866