Studies of Cobalt-Mediated Electrocatalytic CO2 Reduction Using a Redox-Active Ligand.
Lacy, David C.; McCrory, Charles C. L.; Peters, Jonas C.; Inorganic chemistry 53 (2014) 4980–4988; doi:10.1021/ic403122j

data_4338257
_publ_section_title
;
 Studies of Cobalt-Mediated Electrocatalytic CO2 Reduction Using a
 Redox-Active Ligand.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4980
_journal_page_last               4988
_journal_paper_doi               10.1021/ic403122j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H45 B Co F3 N5 O3 S'
_chemical_formula_sum            'C42 H45 B Co F3 N5 O3 S'
_chemical_formula_weight         826.63
_chemical_name_common            '[Co(II)N4H(MeCN)](OTf)(BPh4)'
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.6630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3997(12)
_cell_length_b                   12.7606(8)
_cell_length_c                   18.5157(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3938.4(4)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            96844
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+4.0468P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             8048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic403122j_si_001.cif
_cod_data_source_block           '[Co(II)N4H(MeCN)](OTf)(BPh4)'
_cod_depositor_comments
'Adding full bibliography for 4338256--4338258.cif.'
_cod_database_code               4338257
_shelxl_version_number           2013-2
_shelx_res_checksum              87687