Influence of the Spatial Distribution of Copper Sites on the Selectivity of the Oxygen Reduction Reaction
Smits, Nicole; Rademaker, Dana; Konovalov, Andrey; Siegler, Maxime; Hetterscheid, Dennis; Dalton Transactions  (2021) –; doi:10.1039/D1DT03296H

data_7709127
_publ_section_title
;
 Influence of the Spatial Distribution of Copper Sites on the Selectivity
 of the Oxygen Reduction Reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03296H
_journal_year                    2021
_chemical_formula_moiety
'C48 H57 Cu3 F9 N9 O15 S3, 3(C F3 O3 S), 2(C3 H6 O), 0.773(O)'
_chemical_formula_sum            'C57 H69 Cu3 F18 N9 O26.77 S6'
_chemical_formula_weight         2033.51
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4026(4)
_cell_length_b                   29.9073(5)
_cell_length_c                   16.2508(3)
_cell_measurement_reflns_used    14607
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      71.89
_cell_measurement_theta_min      3.16
_cell_volume                     8525.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55376
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.897
_diffrn_reflns_theta_min         2.519
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       lath
_exptl_crystal_F_000             4133
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         16724
_refine_ls_number_restraints     1121
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0628P)^2^+14.0062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12426
_reflns_number_total             16724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03296h2.cif
_cod_data_source_block           Cu3L1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709127
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              15952
_shelx_hkl_checksum              69369
_shelx_fab_checksum              91264