Ester-Containing Imidazolium-Type Ionic Liquid Crystals Derived from Bio-based Fatty Alcohols
del Río, Enrique; Vidil, Thomas; Gati, Wafa; Grau, Étienne; Taton, Daniel; Cramail, Henri; ACS Sustainable Chemistry & Engineering 9 (2021) 12687–12698; doi:10.1021/acssuschemeng.1c05122

data_4519080
_publ_section_title
;
 Ester-Containing Imidazolium-Type Ionic Liquid Crystals Derived from
 Bio-based Fatty Alcohols
;
_journal_issue                   37
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              12687
_journal_page_last               12698
_journal_paper_doi               10.1021/acssuschemeng.1c05122
_journal_volume                  9
_journal_year                    2021
_chemical_formula_moiety         'C18 H33 N2 O2, B F4'
_chemical_formula_sum            'C18 H33 B F4 N2 O2'
_chemical_formula_weight         396.27
_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
_audit_creation_date             2020-11-19
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90
_cell_angle_beta                 99.137(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.223(4)
_cell_length_b                   8.252(2)
_cell_length_c                   15.149(4)
_cell_measurement_reflns_used    1111
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      72.6
_cell_volume                     2125.7(9)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'osmic Varimax mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         2.598
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0702
_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^)+(0.1477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2815
_reflns_number_total             3867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc1c05122_si_004.cif
_cod_data_source_block           edrn82_a
_cod_original_cell_volume        2125.6(9)
_cod_database_code               4519080
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.850
_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 Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D), C00D(H00E,H00F), C00F(H00H,H00I), C00G(H00J,H00K), C00H(H00L,
 H00M), C00I(H00N,H00O), C00K(H00S,H00T), C00L(H00U,H00V), C00M(H00W,H00X),
 C00N(H00Y,H), C00O(H00Z,HA), C00P(H00,HB)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00G)
2.c Idealised Me refined as rotating group:
 C00J(H00P,H00Q,H00R), C00Q(H0AA,HC,HD)
;
_shelx_res_checksum              42841
_shelx_hkl_checksum              78794
_olex2_submission_special_instructions 'No special instructions were received'