Tris(β-diketonato) Ru(III) Complexes as Chiral Dopants for Nematic Liquid Crystals: the Effect of the Molecular Structure on the Helical Twisting Power
Jun Yoshida; Go Watanabe; Kaori Kakizawa; Yasuhiro Kawabata; Hidetaka Yuge; Inorganic Chemistry 52 (2013) 11042–11050; doi:10.1021/ic401240f

data_4336169
_publ_contact_author_address
;
Department of Chemistry, School of Science, 
Kitasato University, 1-15-1 Kitasato, Minami-ku, 
Sagamihara, Kanagawa, 252-0329, Japan.
;
_publ_contact_author_email       yoshidaj@kitasato-u.ac.jp
_publ_contact_author_fax         '+81 042-778-7980'
_publ_contact_author_name        'Jun Yoshida'
_publ_contact_author_phone       '+81 042-778-9953'
_publ_section_title
;
 Tris(\b-diketonato) Ru(III) Complexes as Chiral Dopants for Nematic
 Liquid Crystals: the Effect of the Molecular Structure on the Helical
 Twisting Power
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11042
_journal_page_last               11050
_journal_paper_doi               10.1021/ic401240f
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_sum            'C15 H19 I2 O6 Ru'
_chemical_formula_weight         650.17
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   34.044(5)
_cell_length_b                   34.044(5)
_cell_length_c                   7.401(5)
_cell_measurement_reflns_used    8069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1025
_cell_measurement_theta_min      3.0510
_cell_volume                     8578(6)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            47668
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.633
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       needle
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                4235
_reflns_number_total             4926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401240f_si_004.cif
_cod_data_source_block           Ru(acac)(acacI)2
_cod_database_code               4336169