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_4515853
_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         'C22 H22 Co N8 O, 2(B F4), C3 H6 O, H2 O'
_chemical_formula_sum            'C25 H30 B2 Co F8 N8 O3'
_chemical_formula_weight         723.12
_chemical_name_common            Alon082916
_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                106.688(8)
_cell_angle_beta                 101.505(8)
_cell_angle_gamma                100.107(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1267(14)
_cell_length_b                   11.9052(15)
_cell_length_c                   12.2051(16)
_cell_measurement_reflns_used    4309
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      67.1706
_cell_measurement_theta_min      4.0065
_cell_volume                     1470.1(3)
_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  '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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1232
_diffrn_reflns_av_unetI/netI     0.1893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29257
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.92
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    5.446
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            'clear light orange-brown'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     502
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2724
_reflns_number_gt                2323
_reflns_number_total             5297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc7b00607_si_003.cif
_cod_data_source_block           Alon082916
_cod_database_code               4515853
_shelx_res_checksum              50837
_shelx_hkl_checksum              69906