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_7225346
_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_formula_sum            'C37 H34 Cl2 N2 P2 Ru'
_chemical_formula_weight         740.57
_chemical_name_systematic        cis-[RuCl2(dppp)(bipy)]
_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
;
2016-03-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.401(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.8260(10)
_cell_length_b                   30.221(2)
_cell_length_c                   21.141(2)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      2.910
_cell_volume                     6896.4(10)
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.948
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.2443
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19731
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.352
_diffrn_reflns_theta_min         2.976
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.876
_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    1.427
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00101(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2611
_refine_ls_R_factor_gt           0.0896
_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^)+(0.0623P)^2^+3.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4352
_reflns_number_total             11986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra05616d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
2017-03-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C74 H68 Cl4 N4 P4 Ru2'
_cod_original_formula_weight         1481.14
_cod_original_formula_units_Z            4
_cod_database_code               7225346
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8201