Flexible Functional Module Regulate Ultraviolet Optical Nonlinearity Achieving a Balance between Second-harmonic Generation Response and Birefringence
Cao, Liling; Tian, Haotian; Lin, Donghong; Lin, Chensheng; Xu, Feng; Han, Yinglei; Yan, Tao; Chen, Jindong; Li, Bing-Xuan; Ye, Ning; Luo, Min; Chemical Science  (2022) –; doi:10.1039/D2SC01910H

data_1567001
_publ_section_title
;
 Flexible Functional Module Regulate Ultraviolet Optical Nonlinearity
 Achieving a Balance between Second-harmonic Generation Response and
 Birefringence
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01910H
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C3 H4 K Li O5'
_chemical_formula_weight         166.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5885(3)
_cell_length_b                   7.5236(2)
_cell_length_c                   9.3685(4)
_cell_measurement_temperature    293(2)
_cell_volume                     605.36(4)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2170
_diffrn_reflns_point_group_measured_fraction_full 0.793
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.473
_exptl_absorpt_coefficient_mu    0.827
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             336
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.91(4)
_refine_ls_extinction_coef       0.126(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0408P)^2^+0.1539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.470
_reflns_Friedel_fraction_full    0.567
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                1039
_reflns_number_total             1045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01910h2.cif
_cod_data_source_block           1
_cod_database_code               1567001
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              73407