Chiroptical switching behavior of heteroleptic ruthenium complexes bearing acetylacetonato and tropolonato ligands
Yoshida, Jun; Yamazaki, Kana; Tateyama, Kazunori; Yuge, Hidetaka; Sato, Hisako; Dalton Transactions  (2021) –; doi:10.1039/D1DT02592A

data_7708288
_publ_section_title
;
 Chiroptical switching behavior of heteroleptic ruthenium complexes
 bearing acetylacetonato and tropolonato ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02592A
_journal_year                    2021
_chemical_formula_sum            'C19 H17 O6 Ru'
_chemical_formula_weight         442.39
_chemical_name_systematic        D-Ru(acac)(trop)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0315(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6206(4)
_cell_length_b                   7.38672(13)
_cell_length_c                   8.17443(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1727.90(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.246
_diffrn_reflns_theta_min         3.089
_exptl_absorpt_coefficient_mu    7.649
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 1510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0228P)^2^+1.8525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0521
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                3421
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02592a2.cif
_cod_data_source_block           exp_975
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7708288
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.613
_shelx_res_checksum              40309
_shelx_hkl_checksum              65007