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_4513948
_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         'C24 H36 B3 I N12 Ni2, C H2 Cl2'
_chemical_formula_sum            'C25 H38 B3 Cl2 I N12 Ni2'
_chemical_formula_weight         854.32
_chemical_name_common            Zhiyao042215
_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   mixed
_cell_angle_alpha                78.8847(12)
_cell_angle_beta                 71.0045(12)
_cell_angle_gamma                87.4156(12)
_cell_formula_units_Z            2
_cell_length_a                   12.3061(10)
_cell_length_b                   12.6455(10)
_cell_length_c                   13.1675(10)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.22
_cell_volume                     1900.8(3)
_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_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58909
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.806
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0257P)^2^+1.2161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                9852
_reflns_number_total             11486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b02101_si_002.cif
_cod_data_source_block           C25H38B3Cl2IN12Ni2
_cod_depositor_comments
'Adding full bibliography for 4513948--4513950.cif.'
_cod_database_code               4513948
_shelx_res_checksum              99179
_shelx_hkl_checksum              56684
_shelx_fab_checksum              87459