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_4336170
_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_formula_moiety         'C15 H18 I3 O6 Ru'
_chemical_formula_sum            'C15 H18 I3 O6 Ru'
_chemical_formula_weight         776.06
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.61
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7944(6)
_cell_length_b                   10.1095(5)
_cell_length_c                   16.1617(7)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5145
_cell_measurement_theta_min      2.3681
_cell_volume                     2013.33(16)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0241
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22057
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.406
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.56
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.93
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0239P)^2^+3.6007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                4187
_reflns_number_total             4608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401240f_si_005.cif
_cod_data_source_block           Ru(acacI)3
_cod_original_cell_volume        2013.31(16)
_cod_database_code               4336170