Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO<sub>2</sub> Reduction.
Chapovetsky, Alon; Welborn, Matthew; Luna, John M.; Haiges, Ralf; Miller, 3rd, Thomas F; Marinescu, Smaranda C.; ACS central science 4 (2018) 397–404; doi:10.1021/acscentsci.7b00607

data_4515850
_publ_section_title
;
 Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance
 CO<sub>2</sub> Reduction.
;
_journal_issue                   3
_journal_name_full               'ACS central science'
_journal_page_first              397
_journal_page_last               404
_journal_paper_doi               10.1021/acscentsci.7b00607
_journal_volume                  4
_journal_year                    2018
_chemical_formula_moiety         'C25 H24 Co N10, 2(B F4)'
_chemical_formula_sum            'C25 H24 B2 Co F8 N10'
_chemical_formula_weight         697.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                72.461(8)
_cell_angle_beta                 79.742(8)
_cell_angle_gamma                64.354(8)
_cell_formula_units_Z            2
_cell_length_a                   12.026(6)
_cell_length_b                   12.302(6)
_cell_length_c                   14.145(7)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.1335
_cell_measurement_theta_min      2.3476
_cell_volume                     1796.0(15)
_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  'SHELXTL XL 2014/7 (Bruker AXS, 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  0.0928
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30085
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_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    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+5.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2609
_reflns_number_gt                3971
_reflns_number_total             6104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc7b00607_si_002.cif
_cod_data_source_block           I
_cod_database_code               4515850
_shelx_res_checksum              4887
_shelx_hkl_checksum              13511
_shelx_fab_checksum              33151