Redox-inactive metal single-site molecular complexes: a new generation of electrocatalysts for oxygen evolution?
Benkó, Tímea; Lukács, Dávid; Frey, Krisztina; Németh, Miklós; Móricz, Márta M.; Liu, Dongyu; Kováts, Éva; May, Nóra V.; Vayssieres, Lionel; Li, Mingtao; Pap, József S.; Catalysis Science & Technology 11 (2021) 6411–6424; doi:10.1039/D1CY01087E

data_1564379
_publ_section_title
;
 Redox-inactive metal single-site molecular complexes: a new generation of
 electrocatalysts for oxygen evolution?
;
_journal_issue                   19
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6411
_journal_page_last               6424
_journal_paper_doi               10.1039/D1CY01087E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C18 H14 Cu N5 O, Cl O4, C H4 O'
_chemical_formula_sum            'C19 H18 Cl Cu N5 O6'
_chemical_formula_weight         511.37
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.738(2)
_cell_angle_beta                 105.882(2)
_cell_angle_gamma                95.876(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8810(2)
_cell_length_b                   10.7847(3)
_cell_length_c                   12.0770(4)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5700
_cell_measurement_theta_min      3.4960
_cell_volume                     980.28(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5908
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -61.00  39.00   1.00    5.00    --   11.04 -57.00  60.00  100
  2  \w    -22.00  50.00   1.00    5.00    --   11.04 -93.00 -28.47   72
  3  \w    -17.00  84.00   1.00    5.00    --   11.04  57.00-150.00  101
  4  \w    -13.00  85.00   1.00    5.00    --   11.04  38.00  90.00   98
  5  \w    -42.00  15.00   1.00    5.00    --  -11.51 -77.00 -90.00   57
  6  \w    -44.00  21.00   1.00    5.00    --  -11.51  77.00-180.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473492000
_diffrn_orient_matrix_UB_12      -0.0517836000
_diffrn_orient_matrix_UB_13      0.0174558000
_diffrn_orient_matrix_UB_21      -0.0297220000
_diffrn_orient_matrix_UB_22      0.0407250000
_diffrn_orient_matrix_UB_23      0.0360927000
_diffrn_orient_matrix_UB_31      -0.0758167000
_diffrn_orient_matrix_UB_32      0.0068999000
_diffrn_orient_matrix_UB_33      -0.0462076000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.690
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0359P)^2^+0.8485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3901
_reflns_number_total             4791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy01087e2.cif
_cod_data_source_block           exp_1061
_cod_depositor_comments
'Adding full bibliography for 1564378--1564379.cif.'
_cod_database_code               1564379
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu Cl N5 O6 C18 H20'
_chemical_oxdiff_usercomment     'PJ2021/2: Cu-ind-OH2 #1'
_diffrn_oxdiff_digest_frames
;
010a720b75f50a0e864ee4d446f9c37a6b00493cd7d
;
_diffrn_oxdiff_digest_hkl
;
013642628c3d02a1395b9507cadefdf1c08de3
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9)
;
_shelx_res_checksum              59043
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.846