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_7056126
_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_moiety         'C41 H36 Cl N2 O P2 Ru, F6 P'
_chemical_formula_sum            'C41 H36 Cl F6 N2 O P3 Ru'
_chemical_formula_weight         916.15
_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
;
2017-04-04 deposited with the CCDC.
2017-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.085(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4950(4)
_cell_length_b                   16.3401(6)
_cell_length_c                   19.2663(6)
_cell_measurement_reflns_used    71900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     3860.2(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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      -0.0574522
_diffrn_orient_matrix_UB_12      0.0042865
_diffrn_orient_matrix_UB_13      0.0294995
_diffrn_orient_matrix_UB_21      0.0408923
_diffrn_orient_matrix_UB_22      -0.0400926
_diffrn_orient_matrix_UB_23      0.034421
_diffrn_orient_matrix_UB_31      0.0409669
_diffrn_orient_matrix_UB_32      0.046031
_diffrn_orient_matrix_UB_33      0.0272334
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.963
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.802
_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    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0600P)^2^+2.9209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0
_reflns_number_gt                7776
_reflns_number_total             7863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00125h2.cif
_cod_data_source_block           shelx
_cod_database_code               7056126
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84749