Altering Binding Affinities of Tetraruthenocycles for Polycyclic Aromatic Hydrocarbons by Post-Assembly Modification
Kim, Younghun; Kang, Philjae; Oh, Hansol; Cho, Hyeon Mo; Choi, Moon-Gun; Chemical Communications  (2022) –; doi:10.1039/D2CC01544G

data_7130031
_publ_section_title
;
 Altering Binding Affinities of Tetraruthenocycles for Polycyclic Aromatic
 Hydrocarbons by Post-Assembly Modification
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01544G
_journal_year                    2022
_chemical_formula_moiety
'C76 H72 Cl4 N12 O8 Ru4, 2.751(C F3 O3 S), 2(H0.912 O0.42), 2(C3 H6 O), C20 H12, 2(C F2.624 O1.873 S0.624)'
_chemical_formula_sum            'C106.74 H97.64 Cl4 F13.48 N12 O22.85 Ru4 S4'
_chemical_formula_weight         2844.52
_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             2022-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                85.17(3)
_cell_angle_beta                 79.84(3)
_cell_angle_gamma                72.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.352(2)
_cell_length_b                   14.444(3)
_cell_length_c                   19.699(4)
_cell_measurement_reflns_used    147553
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.546
_cell_measurement_theta_min      0.361
_cell_volume                     2765.5(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD Detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            29921
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.935
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>HKL3000sm Scalepack</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       prism
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         15261
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0613
_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^)+(0.1037P)^2^+4.0325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13626
_reflns_number_total             15261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01544g2.cif
_cod_data_source_block           H2perylene
_cod_database_code               7130031
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H16(0.05) H17(0.049) H19(0.058) H20(0.06) H28(0.051) H29(0.052)
 H31(0.054) H32(0.052) H34(0.069) H35(0.062) H37(0.051) H38(0.055) H39A(0.114)
 H39B(0.114) H39C(0.114) H40(0.063) H41A(0.132) H41B(0.132) H41C(0.132)
 H42A(0.1) H42B(0.1) H42C(0.1) H44(0.064) H45(0.06) H47(0.08) H48(0.084)
 H49A(0.162) H49B(0.162) H49C(0.162) H50(0.099) H51A(0.139) H51B(0.139)
 H51C(0.139) H52A(0.123) H52B(0.123) H52C(0.123) H1DA(0.103) H1DB(0.103)
 H3CA(0.244) H3CB(0.244) H3CC(0.244) H4CA(0.184) H4CB(0.184) H4CC(0.184)
 H100(0.069) H101(0.062) H103(0.059) H104(0.067) H105(0.059) H109(0.059)
 Fixed X: H16(0.376) H17(0.5767) H19(0.6745) H20(0.4704) H28(1.0497)
 H29(1.2399) H31(1.389) H32(1.2016) H34(-0.0586) H35(-0.0252) H37(0.2298)
 H38(0.1901) H39A(0.119) H39B(-0.0433) H39C(0.0306) H40(0.1258) H41A(0.0531)
 H41B(0.0407) H41C(-0.058) H42A(0.3489) H42B(0.294) H42C(0.2934) H44(0.2757)
 H45(0.4878) H47(0.6786) H48(0.4698) H49A(0.1507) H49B(0.1703) H49C(0.2273)
 H50(0.8164) H51A(0.7368) H51B(0.8927) H51C(0.8008) H52A(0.7348) H52B(0.8585)
 H52C(0.7037) H1DA(0.1995) H1DB(0.3084) H3CA(0.8037) H3CB(0.7645) H3CC(0.647)
 H4CA(0.5259) H4CB(0.6417) H4CC(0.6249) H100(0.8346) H101(0.6685) H103(0.5845)
 H104(0.6162) H105(0.8065) H109(1.031)
 Fixed Y: H16(0.6929) H17(0.6541) H19(0.878) H20(0.9124) H28(0.5975)
 H29(0.5743) H31(0.7454) H32(0.774) H34(0.845) H35(0.8958) H37(1.045)
 H38(0.9953) H39A(0.8789) H39B(0.923) H39C(0.8137) H40(0.9487) H41A(1.1491)
 H41B(1.1096) H41C(1.0929) H42A(0.9482) H42B(1.0181) H42C(1.0631) H44(0.3975)
 H45(0.3958) H47(0.1628) H48(0.1667) H49A(0.3605) H49B(0.2467) H49C(0.2863)
 H50(0.2571) H51A(0.2016) H51B(0.1857) H51C(0.1291) H52A(0.418) H52B(0.3621)
 H52C(0.3874) H1DA(0.2734) H1DB(0.2179) H3CA(0.9745) H3CB(0.8746) H3CC(0.9759)
 H4CA(0.9295) H4CB(0.8275) H4CC(0.8879) H100(0.6851) H101(0.6113) H103(0.497)
 H104(0.3875) H105(0.3615) H109(0.657)
 Fixed Z: H16(0.5622) H17(0.483) H19(0.5497) H20(0.6262) H28(0.2533)
 H29(0.1669) H31(0.2571) H32(0.3457) H34(0.6728) H35(0.7746) H37(0.6646)
 H38(0.561) H39A(0.5034) H39B(0.5242) H39C(0.5469) H40(0.8346) H41A(0.7898)
 H41B(0.8683) H41C(0.8194) H42A(0.7795) H42B(0.8438) H42C(0.7667) H44(0.99)
 H45(1.018) H47(0.8978) H48(0.8684) H49A(0.9122) H49B(0.9259) H49C(0.8519)
 H50(0.9285) H51A(1.0688) H51B(1.033) H51C(1.0065) H52A(0.9572) H52B(0.9976)
 H52C(1.037) H1DA(0.7461) H1DB(0.7011) H3CA(0.9927) H3CB(1.0058) H3CC(1.016)
 H4CA(0.9233) H4CB(0.9252) H4CC(0.8538) H100(0.6965) H101(0.6925) H103(0.6371)
 H104(0.5526) H105(0.4649) H109(0.612)
;
_shelx_res_checksum              9244
_shelx_hkl_checksum              72867
_olex2_submission_special_instructions 'No special instructions were received'