Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study.
Yoshida, Jun; Tamura, Syuhei; Hoshino, Keisuke; Yuge, Hidetaka; Sato, Hisako; Yamazaki, Akane; Yoneda, Shigetaka; Watanabe, Go; The journal of physical chemistry. B 122 (2018) 10615–10626; doi:10.1021/acs.jpcb.8b07653

data_1554049
_publ_section_title
;
 Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion
 in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics
 Simulation Study.
;
_journal_issue                   46
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              10615
_journal_page_last               10626
_journal_paper_doi               10.1021/acs.jpcb.8b07653
_journal_volume                  122
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C17 H18 Br O6 Ru'
_chemical_formula_sum            'C17 H18 Br O6 Ru'
_chemical_formula_weight         499.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3747(7)
_cell_length_b                   7.8561(6)
_cell_length_c                   14.2286(12)
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.522
_cell_measurement_theta_min      2.475
_cell_volume                     919.70(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6964
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         1.457
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1138 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.7582. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       plate
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 
Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0199
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.899
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                3770
_reflns_number_total             3961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b07653_si_002.cif
_cod_data_source_block           rubisacacbrtrop
_cod_database_code               1554049
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.415
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C16(H16), C17(H17), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;