Formic Acid As a Hydrogen Storage Medium: Ruthenium-Catalyzed Generation of Hydrogen from Formic Acid in Emulsions
Czaun, Miklos; Goeppert, Alain; Kothandaraman, Jotheeswari; May, Robert B.; Haiges, Ralf; Prakash, G. K. Surya; Olah, George A.; ACS Catalysis 4 (2014) 311–; doi:10.1021/cs4007974

data_4509842
_publ_section_title
;
 Formic Acid As a Hydrogen Storage Medium: Ruthenium-Catalyzed Generation
 of Hydrogen from Formic Acid in Emulsions
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              311
_journal_paper_doi               10.1021/cs4007974
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C40 H32 O6 P2 Ru, 2(C H Cl3)'
_chemical_formula_sum            'C42 H34 Cl6 O6 P2 Ru'
_chemical_formula_weight         1010.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.563(3)
_cell_angle_beta                 91.490(3)
_cell_angle_gamma                112.378(3)
_cell_formula_units_Z            2
_cell_length_a                   9.915(2)
_cell_length_b                   11.919(2)
_cell_length_c                   20.194(4)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    133.(2)
_cell_measurement_theta_max      28.5913
_cell_measurement_theta_min      2.2634
_cell_volume                     2180.0(7)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Smart V5.632'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                6376
_reflns_number_total             9554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs4007974_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        2180.0(8)
_cod_database_code               4509842