Electron transport through a (terpyridine)ruthenium metallosurfactant containing a redox-active aminocatechol derivative
Verani, Claudio; Amunugama, Samudra; Asempa, Eyram Akosua; Tripathi, Ramesh Chandra; Wanniarachchi, Dakshika; Baydoun, Habib; Hoffmann, Peter; Jakubikova, Elena; Dalton Transactions  (2022) –; doi:10.1039/D2DT00938B

data_7710283
_publ_section_title
;
 Electron transport through a (terpyridine)ruthenium metallosurfactant
 containing a redox-active aminocatechol derivative
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00938B
_journal_year                    2022
_chemical_formula_moiety         'C50 H56.69 Cl N4 O2 Ru, F6 P, C7 H8'
_chemical_formula_sum            'C60 H67 Cl F6 N4 O2 P Ru'
_chemical_formula_weight         1157.66
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-07 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                68.182(3)
_cell_angle_beta                 88.474(3)
_cell_angle_gamma                66.262(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8026(6)
_cell_length_b                   15.0623(8)
_cell_length_c                   19.8264(10)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.21
_cell_volume                     3214.9(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.1
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113112
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.811
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8531.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         17146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0773P)^2^+5.1638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12585
_reflns_number_total             17146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00938b2.cif
_cod_data_source_block           hhbdw169_0m
_cod_database_code               7710283
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H10A)=Sof(H10B)=Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=1-FVAR(1)
 Sof(C17A)=Sof(H17C)=Sof(H17D)=FVAR(1)
 Sof(C19B)=1-FVAR(2)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=FVAR(2)
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18B(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C10(H10A,H10B), C17B(H17A,H17B), C17A(H17C,H17D)
3.b Me refined with riding coordinates:
 C19B(H19A,H19B,H19C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C21(H21), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C47(H47), C53(H53), C56(H56), C57(H57),
 C58(H58), C60(H60), C61(H61)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C18(H18A,H18B,H18C),
 C18B(H18D,H18E,H18F), C19A(H19D,H19E,H19F)
;
_shelx_res_checksum              24514
_shelx_fab_checksum              9286
_olex2_submission_special_instructions 'No special instructions were received'