Hydrophobic Interactions of Ru-bda-Type Catalysts for Promoting Water Oxidation Activity
Liu, Tianqi; Li, Ge; Shen, Nannan; Ahlquist, Mårten S. G.; Sun, Licheng; Energy & Fuels  (2021) –; doi:10.1021/acs.energyfuels.1c02097

data_1564257
_publ_section_title
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 Hydrophobic Interactions of Ru-bda-Type Catalysts for Promoting Water
 Oxidation Activity
;
_journal_name_full               'Energy &amp; Fuels'
_journal_paper_doi               10.1021/acs.energyfuels.1c02097
_journal_year                    2021
_chemical_formula_moiety         'C28 H26 N6 O6 Ru, 0.5(C4 H10 O), 0.5(C H4 O)'
_chemical_formula_sum            'C30.5 H33 N6 O7 Ru'
_chemical_formula_weight         695.695
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2021-04-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.687(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6957(14)
_cell_length_b                   14.8918(12)
_cell_length_c                   23.1457(19)
_cell_measurement_temperature    277(2)
_cell_volume                     6092.7(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      277.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            200989
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.572
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             2847.414
_refine_diff_density_max         1.4643
_refine_diff_density_min         -1.3778
_refine_diff_density_rms         0.1948
_refine_ls_d_res_high            0.7756
_refine_ls_d_res_low             9.1317
_refine_ls_goodness_of_fit_ref   1.2543
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     808
_refine_ls_number_reflns         13624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2543
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          11.8874
_refine_ls_shift/su_mean         0.0657
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+31.8065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -22
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -17
_reflns_number_gt                9129
_reflns_number_total             13624
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ef1c02097_si_002.cif
_cod_data_source_block           a_a
_cod_depositor_comments
;

2022-05-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C61 H66 N12 O14 Ru2'
_cod_original_formula_weight         1391.390
_cod_original_formula_moiety         '2(C28 H26 N6 O6 Ru), C4 H10 O, C H4 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1564257
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C55(H55a,H55b), C47(H47a,H47b), C19(H19a,H19b), C27(H27a,H27b), C58(H58a,
 H58b), C59(H59a,H59b)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C8(H8), C42(H42), C23(H23), C15(H15), C52(H52), C16(H16),
 C41(H41), C24(H24), C14(H14), C36(H36), C51(H51), C50(H50), C21(H21), C22(H22),
  C49(H49), C5(H5a), C33(H33), C10(H10), C9(H9), C3(H3), C4(H4), C13(H13),
 C32(H32), C31(H31), C38(H38), C37(H37), N12(H12), N6(H6)
2.c Idealised Me refined as rotating group:
 C57(H57a,H57b,H57c), C56(H56a,H56b,H56c), C61(H61a,H61b,H61c), C28(H28a,H28b,
 H28c), C20(H20a,H20b,H20c), C60(H60a,H60b,H60c), C48(H48a,H48b,H48c)
2.d Idealised tetrahedral OH refined as rotating group:
 O14(H14a)
;
_olex2_submission_special_instructions 'No special instructions were received'