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_4509844
_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         '2(C38.70 H30 Cl0.30 O2.70 P2 Ru), C7 H8'
_chemical_formula_sum            'C42.2 H34 Cl0.3 O2.71 P2 Ru'
_chemical_formula_weight         757.84
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.9990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7301(6)
_cell_length_b                   12.3659(4)
_cell_length_c                   18.3431(6)
_cell_measurement_temperature    100.(2)
_cell_volume                     3918.6(2)
_computing_cell_refinement       'APEX2 v2013.6-2 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.32B (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 1.000
_diffrn_measured_fraction_theta_max 0.981
_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  0.0365
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            94892
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1551
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.148
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         13990
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+5.2691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                11194
_reflns_number_total             13990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs4007974_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C42.20 H34 Cl0.30 O2.71 P2 Ru'
_cod_database_code               4509844
_shelx_res_checksum              71871
_shelx_hkl_checksum              42141