Oxidation of carbon monoxide in basic solution catalyzed by nickel cyano carbonyls under ambient conditions and the prototype of a CO-powered alkaline fuel cell
Wenfeng Lo; Chunhua Hu; Tyler Berenson; Nathaniel Tracer; Daniel Shlian; Michael Khaloo; Avraham Benhaim; Jianfeng Jiang; Chem.Commun. 51 (2015) 9432–; doi:10.1039/C5cc01872B

data_7117222
_publ_section_title
;
 Oxidation of carbon monoxide in basic solution catalyzed by nickel cyano
 carbonyls under ambient conditions and the prototype of a CO-powered
 alkaline fuel cell
;
_journal_name_full               Chem.Commun.
_journal_page_first              9432
_journal_paper_doi               10.1039/C5cc01872B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C20 H40 N4 Ni O2'
_chemical_formula_weight         427.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.857(3)
_cell_length_b                   10.303(2)
_cell_length_c                   15.562(3)
_cell_measurement_reflns_used    2962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.65
_cell_volume                     2352.7(8)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13307
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.9203
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.9971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                1973
_reflns_number_total             2418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01872b2.cif
_cod_data_source_block           14yuj35
_cod_original_cell_volume        2352.6(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7117222