A proton channel allows a hydrogen oxidation catalyst to operate at a moderate overpotential with water acting as a base
Sheri Lense; Arnab Dutta; John A. S. Roberts; Wendy J. Shaw; Chem.Commun. 50 (2014) 792–; doi:10.1039/c3cc46829a

data_7110247
_publ_section_title
;
 A proton channel allows a hydrogen oxidation catalyst to operate at a
 moderate overpotential with water acting as a base
;
_journal_name_full               Chem.Commun.
_journal_page_first              792
_journal_paper_doi               10.1039/c3cc46829a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C26 H40 N6 Ni0.50 P2'
_chemical_formula_sum            'C26 H40 N6 Ni0.5 P2'
_chemical_formula_weight         527.93
_chemical_name_common            '[Ni(PCy2NPyridazine2)2]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.283(5)
_cell_angle_beta                 93.181(6)
_cell_angle_gamma                117.615(6)
_cell_formula_units_Z            4
_cell_length_a                   10.8228(11)
_cell_length_b                   11.4209(12)
_cell_length_c                   24.907(2)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.32
_cell_volume                     2719.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16222
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method acetonitrile
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         16224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0542P)^2^+2.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                12774
_reflns_number_total             16224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46829a.txt
_cod_data_source_block           p1t
_cod_original_formula_sum        'C26 H40 N6 Ni0.50 P2'
_cod_database_code               7110247