Nickel N-Heterocyclic Carbene-Pyridine Complexes that Exhibit High Selectivity for Electrocatalytic Reduction of Carbon Dioxide Over Water
V. Sara Thoi; Christopher J. Chang; Chem.Commun.  (2011) 6578–; doi:10.1039/c1cc10449g

data_7106487
_publ_section_title
;
 Nickel N-Heterocyclic Carbene-Pyridine Complexes that Exhibit High
 Selectivity for Electrocatalytic Reduction of Carbon Dioxide Over Water
;
_journal_name_full               Chem.Commun.
_journal_page_first              6578
_journal_paper_doi               10.1039/c1cc10449g
_journal_year                    2011
_chemical_formula_moiety         'C19 H18 N6 Ni, 2(P F6)'
_chemical_formula_sum            'C19 H18 F12 N6 Ni P2'
_chemical_formula_weight         679.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   33.730(4)
_cell_length_b                   33.730(4)
_cell_length_c                   13.4121(18)
_cell_measurement_reflns_used    95329
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      25.279
_cell_measurement_theta_min      2.389
_cell_volume                     13215(3)
_computing_cell_refinement       'Bruker APEX2 v. 2009.3'
_computing_data_collection       'Bruker APEX2 v. 2009.3'
_computing_data_reduction        'Bruker APEX2 v. 2009.3'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      119(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            94483
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+24.9130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                4630
_reflns_number_total             5384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10449g.txt
_cod_data_source_block           propyl
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7106487