A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway
King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.; Bigi, Julian P.; Long, Jeffrey R.; Chang, Christopher J.; Chemical Science 4 (2013) 1578–; doi:10.1039/c3sc22239j

data_1514476
_publ_section_title
;
 A mechanistic study of proton reduction catalyzed by a pentapyridine
 cobalt complex: evidence for involvement of an anation-based pathway
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1578
_journal_paper_doi               10.1039/c3sc22239j
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C31 H28 Cl0 Co F12 N6 P2'
_chemical_formula_weight         833.46
_chemical_name_common            AEK1052
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.79
_cell_angle_beta                 108.38
_cell_angle_gamma                90.82
_cell_formula_units_Z            2
_cell_length_a                   11.462
_cell_length_b                   12.501
_cell_length_c                   13.164
_cell_measurement_temperature    373(2)
_cell_volume                     1668.729
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.5764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4400
_reflns_number_total             5362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22239j.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1668.6
_cod_database_code               1514476