Structural isomerism of Ru(II)-carbonyl complexes: synthesis, characterization and their antitrypanosomal activities
Barbosa, Marilia; Correa, Rodrigo S.; Bastos, Tanira; Pozzi, Lucas; Moreira, Diogo R.; Ellena, Javier A.; Doriguetto, Antonio C.; Silveira, Rafael; Rodrigues de Oliveira, Clayton; Kuznetsov, Aleksey E.; Malta, Valeria rodrigues dos santos; Soares, Milena Botelho; Batista, Alzir A.; New J. Chem. 41 (2017) 4468–4477; doi:10.1039/C7NJ00125H

data_7056125
_publ_section_title
;
 Structural isomerism of Ru(II)-carbonyl complexes: synthesis,
 characterization and their antitrypanosomal activities
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              4468
_journal_page_last               4477
_journal_paper_doi               10.1039/C7NJ00125H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C39 H36 Cl F6 N2 O P3 Ru'
_chemical_formula_weight         892.13
_chemical_name_systematic        ct-[RuCl(CO)(dppb)(bipy)]PF6
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6581(2)
_cell_length_b                   16.2338(2)
_cell_length_c                   16.5500(2)
_cell_measurement_reflns_used    36533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      2.910
_cell_volume                     3933.62(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35061
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.033
_diffrn_reflns_theta_min         3.096
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+3.3679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8097
_reflns_number_total             10900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00125h2.cif
_cod_data_source_block           shelx
_cod_database_code               7056125
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              78220