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_1554048
_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_formula_moiety         'C19 H28 O3'
_chemical_formula_sum            'C19 H28 O3'
_chemical_formula_weight         304.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.793(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.184(3)
_cell_length_b                   9.3308(11)
_cell_length_c                   8.3408(10)
_cell_measurement_reflns_used    2659
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.76
_cell_volume                     1722.7(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0568
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18120
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.457
_diffrn_reflns_theta_min         1.840
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1087 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.8881. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             664
_exptl_crystal_preparation       'recrystallized from ethanol'
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2422
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b07653_si_001.cif
_cod_data_source_block           20180305_0ma
_cod_original_cell_volume        1722.8(3)
_cod_database_code               1554048
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00D), C00E(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00D(H00E,H00F), C00F(H00H,H00I), C00H(H00M,H00N), C00I(H00O,
 H00P), C00J(H00Q,H00R), C00K(H00S,H00T), C00L(H00U,H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00A(H00C)
2.d Idealised Me refined as rotating group:
 C00G(H00J,H00K,H00L), C00M(H00W,H00X,H00Y)
;
_olex2_exptl_crystal_mounting_method 'mounted with a loop'
_olex2_submission_special_instructions 'No special instructions were received'