Influence of gold nanoparticles applied to catalytic hydrogenation of acetophenone with cationic complexes containing ruthenium
Souza, Lanarck C.; Santos, Thiago A.; do Prado, Cássio R.A.; Lima, Benedito A. V.; Correa, Rodrigo S.; Batista, Alzir A.; Otubo, Larissa; Ellena, Javier A.; Ueno, Leonardo Tsuyoshi; Dinelli, Luís Rogério; Bogado, André Luiz; RSC Adv.  (2016) –; doi:10.1039/C6RA05616D

data_7225344
_publ_section_title
;
 Influence of gold nanoparticles applied to catalytic hydrogenation of
 acetophenone with cationic complexes containing ruthenium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05616D
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H40 Cl N2 O P2 Ru, F6 P, C H4 O'
_chemical_formula_sum            'C40 H44 Cl F6 N2 O2 P3 Ru'
_chemical_formula_weight         928.2
_chemical_name_common            cis-[RuCl(CH3OH)(dppb)(bipy)](PF6)
_chemical_name_systematic        CBMet
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-14T17:57:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-03-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8352(11)
_cell_length_b                   19.9178(7)
_cell_length_c                   21.3951(6)
_cell_measurement_reflns_used    52879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     8026.5(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.180745E-1
_diffrn_orient_matrix_UB_12      0.461516E-1
_diffrn_orient_matrix_UB_13      -0.92428E-2
_diffrn_orient_matrix_UB_21      -0.266673E-1
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.404159E-1
_diffrn_orient_matrix_UB_31      -0.422012E-1
_diffrn_orient_matrix_UB_32      0.197664E-1
_diffrn_orient_matrix_UB_33      0.215805E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55540
_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        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3792
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+4.6108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                5719
_reflns_number_total             8202
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ra05616d2.cif
_cod_data_source_block           cbmet
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7225344
_publcif_datablock.id            {a2b9dbdd-7dde-4ea2-ac82-a08ffa5bf376}