Terahertz radiation and second-harmonic generation from a single-component polar organic ferroelectric crystal
Venkataramudu, Uppari; Sahoo, Chakradhar; Leelashree, Solaiappan; Venkatesh, Mottamchetty; Ganesh, Damarla; Naraharisetty, Sri Ram Gopal; Chaudhary, Anil Kumar; Srinath, Sanyadanam; Chandrasekar, Rajadurai; Journal of Materials Chemistry C 6 (2018) 9330–; doi:10.1039/C8TC02638F

data_7237401
_publ_section_title
;
 Terahertz radiation and second-harmonic generation from a
 single-component polar organic ferroelectric crystal
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9330
_journal_paper_doi               10.1039/C8TC02638F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C18 H15 N5 S'
_chemical_formula_sum            'C18 H15 N5 S'
_chemical_formula_weight         333.41
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-19 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8855(4)
_cell_length_b                   12.8855(4)
_cell_length_c                   19.6018(10)
_cell_measurement_reflns_used    1989
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      71.691
_cell_measurement_theta_min      4.106
_cell_volume                     3254.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3244
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.661
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.691
_diffrn_reflns_theta_min         4.106
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0564P)^2^+0.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.320
_reflns_Friedel_fraction_full    0.349
_reflns_Friedel_fraction_max     0.331
_reflns_number_gt                1989
_reflns_number_total             2111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02638f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3254.6(3)
_cod_database_code               7237401
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79679