Antiparasitic activity and ultrastructural alterations provoked by organoruthenium complexes against Leishmania amazonensis
Colina-Vegas, Legna; Lima Prado Godinho, Joseane; Coutinho, Thallita; Correa, Rodrigo S.; de Souza, Wanderley; Cola Fernandes Rodrigues, Juliany; Batista, Alzir Azevedo; Navarro, Maribel; New Journal of Chemistry 43 (2019) 1431–; doi:10.1039/C8NJ04657C

data_7058046
_publ_section_title
;
 Antiparasitic activity and ultrastructural alterations provoked by
 organoruthenium complexes against Leishmania amazonensis
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1431
_journal_paper_doi               10.1039/C8NJ04657C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C23 H26 Cl F2 N6 O Ru, Cl'
_chemical_formula_sum            'C24 H31 Cl2 F2 N6 O2.5 Ru'
_chemical_formula_weight         653.52
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-20 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                82.615(3)
_cell_angle_beta                 81.957(4)
_cell_angle_gamma                81.799(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9997(9)
_cell_length_b                   11.4597(6)
_cell_length_c                   13.9001(9)
_cell_measurement_reflns_used    19541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.497
_cell_measurement_theta_min      3.308
_cell_volume                     1396.30(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0285363
_diffrn_orient_matrix_UB_12      0.0790178
_diffrn_orient_matrix_UB_13      -0.0301184
_diffrn_orient_matrix_UB_21      -0.0945362
_diffrn_orient_matrix_UB_22      0.0156241
_diffrn_orient_matrix_UB_23      -0.0322828
_diffrn_orient_matrix_UB_31      -0.0552083
_diffrn_orient_matrix_UB_32      0.0371691
_diffrn_orient_matrix_UB_33      0.0582691
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19541
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.308
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       Prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.1675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4469
_reflns_number_total             5102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04657c2.cif
_cod_data_source_block           global
_cod_depositor_comments
'Adding full bibliography for 7058046--7058047.cif.'
_cod_original_formula_sum        'C24 H31 Cl2 F2 N6 O2.50 Ru'
_cod_database_code               7058046
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B)
2.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C19(H19), C20(H20)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'