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_4509843
_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
'C30 H14 Na2 O50 Ru12, 6(C18 H15 O P), 2(C7 H8), 4(H2 O)'
_chemical_formula_sum            'C76 H64 Na O30 P3 Ru6'
_chemical_formula_weight         2179.59
_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   mixed
_cell_angle_alpha                101.4600(10)
_cell_angle_beta                 113.7560(10)
_cell_angle_gamma                107.5850(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3958(9)
_cell_length_b                   17.5531(9)
_cell_length_c                   17.6055(9)
_cell_measurement_temperature    100.(2)
_cell_volume                     4111.9(4)
_computing_cell_refinement       'APEX2 v2013.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL XS 2013/1 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0260
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99952
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.31
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.910
_refine_diff_density_min         -1.825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         24604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+7.0579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                20618
_reflns_number_total             24604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs4007974_si_002.cif
_cod_data_source_block           I
_cod_database_code               4509843