Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure
Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP03863A

data_7228622
_publ_section_title
;
 Structure and molecular packing in smectic BCr and Ad phases of Schiff
 base liquid crystal compounds through analyses of layer spacing, entropy
 and crystal structure
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP03863A
_journal_year                    2017
_chemical_formula_moiety         'C18 H20 Cl N O'
_chemical_formula_sum            'C18 H20 Cl N O'
_chemical_formula_weight         301.81
_chemical_name_common            4-pentyloxybenzylidene-4'-chloroaniline
_chemical_name_systematic        4-pentyloxybenzylidene-4'-chloroaniline
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.7782(16)
_cell_angle_beta                 90.5052(14)
_cell_angle_gamma                95.6436(10)
_cell_formula_units_Z            4
_cell_length_a                   18.4072(7)
_cell_length_b                   8.61246(16)
_cell_length_c                   9.9664(2)
_cell_measurement_reflns_used    4530
_cell_measurement_temperature    106(1)
_cell_measurement_theta_max      68.09
_cell_measurement_theta_min      4.45
_cell_volume                     1568.72(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      106(1)
_diffrn_measured_fraction_theta_full 0.508
_diffrn_measured_fraction_theta_max 0.505
_diffrn_measurement_device_type  'KEK UNIAXIS goniometer - IPDSC scanner'
_diffrn_measurement_method       '\W scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.5412
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.508
_diffrn_reflns_Laue_measured_fraction_max 0.505
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6530
_diffrn_reflns_point_group_measured_fraction_full 0.508
_diffrn_reflns_point_group_measured_fraction_max 0.505
_diffrn_reflns_theta_full        67.626
_diffrn_reflns_theta_max         68.214
_diffrn_reflns_theta_min         4.445
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1133P)^2^+4.7614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2945
_refine_ls_wR_factor_ref         0.2983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5573
_reflns_number_total             6530
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cp03863a2.cif
_cod_data_source_block           I
_cod_original_cell_volume        1568.73(7)
_cod_database_code               7228622
_shelx_res_checksum              62868