Di(carbene)-Supported Nickel Systems for CO2Reduction Under Ambient Conditions
Lu, Zhiyao; Williams, Travis J.; ACS Catalysis 6 (2016) 6670–; doi:10.1021/acscatal.6b02101

data_4513949
_publ_section_title
;
 Di(carbene)-Supported Nickel Systems for CO2Reduction Under Ambient
 Conditions
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              6670
_journal_paper_doi               10.1021/acscatal.6b02101
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C58 H66 N8 Ni3 O4, C H2 Cl2'
_chemical_formula_sum            'C59 H68 Cl2 N8 Ni3 O4'
_chemical_formula_weight         1200.24
_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                 109.9220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9867(14)
_cell_length_b                   8.2956(5)
_cell_length_c                   32.6131(19)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.5168
_cell_measurement_theta_min      2.6298
_cell_volume                     5846.8(6)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0587
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            141899
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.753
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         17841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+10.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                12343
_reflns_number_total             17841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b02101_si_003.cif
_cod_data_source_block           C59H68Cl2N8Ni3O4
_cod_depositor_comments
'Adding full bibliography for 4513948--4513950.cif.'
_cod_database_code               4513949
_shelx_res_checksum              12788
_shelx_hkl_checksum              17007