Effects of alkylthio groups on phase transitions of organic molecules and liquid crystals: a comparative study with alkyl and alkoxy groups
Arakawa, Yuki; Ishida, Yuko; Shiba, Takuma; Igawa, Kazunobu; Sasaki, Shunsuke; Tsuji, Hideto; CrystEngComm 24 (2022) 1877–1890; doi:10.1039/D1CE01470F

data_7244421
_publ_section_title
;
 Effects of alkylthio groups on phase transitions of organic molecules and
 liquid crystals: a comparative study with alkyl and alkoxy groups
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1877
_journal_page_last               1890
_journal_paper_doi               10.1039/D1CE01470F
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C15 H11 N O2 S'
_chemical_formula_sum            'C15 H11 N O2 S'
_chemical_formula_weight         269.32
_chemical_name_systematic        '4-cyanophenyl 4-(methylthio)benzoate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-24 deposited with the CCDC.	2022-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                106.416(14)
_cell_angle_beta                 91.946(13)
_cell_angle_gamma                91.011(10)
_cell_formula_units_Z            2
_cell_length_a                   6.728(3)
_cell_length_b                   9.172(5)
_cell_length_c                   10.765(6)
_cell_measurement_reflns_used    2808
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      1.97
_cell_volume                     636.6(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10603
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.031
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.2220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2705
_reflns_number_total             2874
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ce01470f2.cif
_cod_data_source_block           arakawa-YI3-1(2nd)-FRE
_cod_depositor_comments
'Adding full bibliography for 7244421--7244423.cif.'
_cod_database_code               7244421
_shelx_res_checksum              94629
_shelx_hkl_checksum              96142