Enhancement of 4-electron O2 reduction by a Cu(II)-pyridylamine complex via protonation of a pendant pyridine in the second coordination sphere in water
Hiroaki Kotani; Tomomi Yagi; Tomoya Ishizuka; Takahiko Kojima; Chem.Commun. 51 (2015) 13385–; doi:10.1039/C5cc03012A

data_7117648
_publ_section_title
;
 Enhancement of 4-electron O2 reduction by a Cu(II)-pyridylamine complex
 via protonation of a pendant pyridine in the second coordination sphere
 in water
;
_journal_name_full               Chem.Commun.
_journal_page_first              13385
_journal_paper_doi               10.1039/C5cc03012A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C19 H21 B2 Cu F8 N4'
_chemical_formula_weight         542.56
_chemical_name_systematic
;
 ?
;
_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
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.731(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.516(7)
_cell_length_b                   9.366(4)
_cell_length_c                   15.706(7)
_cell_measurement_temperature    120(2)
_cell_volume                     2115.9(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_laue_measured_fraction_full 0.750
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8041
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         22.816
_diffrn_reflns_theta_min         1.416
_exptl_absorpt_coefficient_mu    1.118
_exptl_crystal_colour            turcoise
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                1880
_reflns_number_total             2872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03012a2_3.cif
_cod_data_source_block           Yagi13
_cod_database_code               7117648
_shelxl_version_number           2013-4
_shelx_res_checksum              56555
_shelx_hkl_checksum              4581