Aromatic amine N-oxide organometallic compounds: searching for prospective agents against infectious diseases.
Rodríguez Arce, Esteban; Mosquillo, M. Florencia; Pérez-Díaz, Leticia; Echeverría, Gustavo A; Piro, Oscar E.; Merlino, Alicia; Coitiño, E Laura; Maríngolo Ribeiro, Camila; Leite, Clarice Q. F.; Pavan, Fernando R.; Otero, Lucía; Gambino, Dinorah; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14453–14464; doi:10.1039/c5dt00557d

data_7035671
_publ_section_title
;
 Aromatic amine N-oxide organometallic compounds: searching for
 prospective agents against infectious diseases.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14453
_journal_page_last               14464
_journal_paper_doi               10.1039/c5dt00557d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C39 H32 F6 Fe N O P3 Pd S'
_chemical_formula_weight         931.88
_chemical_name_systematic
; 
1,l'-bis (dipheny1phosphino)ferrocene pyridine-2-thiolato-1-oxide palladium 
hexafluorophosphate  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.232(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3446(16)
_cell_length_b                   22.319(3)
_cell_length_c                   17.307(3)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1476
_cell_measurement_theta_min      2.9939
_cell_volume                     3836.6(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.2072
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18298
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                3308
_reflns_number_total             7532
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt00557d2.cif
_cod_data_source_block           PdMPO
_cod_depositor_comments
'Adding full bibliography for 7035671--7035672.cif.'
_cod_original_cell_volume        3836.6(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7035671