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_4515851
_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         'C26 H28 B Co F4 N8 O, B F4'
_chemical_formula_sum            'C26 H28 B2 Co F8 N8 O'
_chemical_formula_weight         701.11
_chemical_name_common            Alon091216
_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   mixed
_cell_angle_alpha                84.499(5)
_cell_angle_beta                 89.722(5)
_cell_angle_gamma                77.529(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1224(7)
_cell_length_b                   11.5342(8)
_cell_length_c                   12.3686(8)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      67.6475
_cell_measurement_theta_min      3.5905
_cell_volume                     1403.33(17)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS, 2016)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 758)'
_computing_publication_material  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31703
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+3.0075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                4058
_reflns_number_total             5006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc7b00607_si_005.cif
_cod_data_source_block           Alon091216
_cod_database_code               4515851
_shelx_res_checksum              83827
_shelx_hkl_checksum              66849