Rational structural design of benzothiazolium-based crystal HDB-T with high nonlinearity and efficient terahertz-wave generation
Shi, Jingkai; Liang, Fei; He, Yixin; Zhang, Xinyuan; Lin, Zheshuai; Xu, De Gang; Hu, Zhanggui; Yao, Jianquan; Wu, Yicheng; Chemical Communications  (2019) –; doi:10.1039/C9CC03188J

data_7123650
_publ_section_title
;
 Rational structural design of benzothiazolium-based crystal HDB-T with
 high nonlinearity and efficient terahertz-wave generation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03188J
_journal_year                    2019
_chemical_formula_moiety         'C7 H7 O3 S, C16 H14 N O S'
_chemical_formula_sum            'C23 H21 N O4 S2'
_chemical_formula_weight         439.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.60340(10)
_cell_length_b                   6.94140(10)
_cell_length_c                   19.1717(2)
_cell_measurement_reflns_used    17375
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      78.9710
_cell_measurement_theta_min      4.6000
_cell_volume                     2076.48(4)
_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      230(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24828
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.310
_diffrn_reflns_theta_min         4.613
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       chip
_exptl_crystal_F_000             920
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2015 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0507P)^2^+0.6463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                4363
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03188j2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7123650
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Restrained distances
 H00F-H00O = H00F-H00M = H00O-H00M
 1.45 with sigma of 0.02
 H00F-C00U = H00M-C00U = H00O-C00U
 0.9 with sigma of 0.02
 H00F-C00M = H00M-C00M = H00O-C00M
 2 with sigma of 0.02
2. Rigid bond restraints
 C00Q, C00S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
;
_shelx_res_checksum              12979
_olex2_submission_special_instructions 'No special instructions were received'