A nickel complex with a biscarbene pincer-type ligand shows high electrocatalytic reduction of CO2 over H2O.
Sheng, Meili; Jiang, Nan; Gustafson, Samantha; You, Bo; Ess, Daniel H.; Sun, Yujie; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16247–16250; doi:10.1039/c5dt02916c

data_7036172
_publ_section_title
;
 A nickel complex with a biscarbene pincer-type ligand shows high
 electrocatalytic reduction of CO2 over H2O.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16247
_journal_page_last               16250
_journal_paper_doi               10.1039/c5dt02916c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C15 H16 N6 Ni,2(C F3 S O3)'
_chemical_formula_sum            'C17 H16 F6 N6 Ni O6 S2'
_chemical_formula_weight         637.19
_chemical_name_common            CNC-Ni
_chemical_name_systematic        CNC-Ni
_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
_audit_update_record
;
2015-08-04 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                75.583(3)
_cell_angle_beta                 71.623(3)
_cell_angle_gamma                87.992(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1515(7)
_cell_length_b                   11.4521(9)
_cell_length_c                   12.1239(9)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150.(1)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.24
_cell_volume                     1166.55(16)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-87
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24115
_diffrn_reflns_theta_full        29.81
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile and diethyl ether'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.4192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5448
_reflns_number_total             6470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02916c2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7036172.cif.'
_cod_database_code               7036172
_shelx_res_checksum              32141