Rational Structure Design of Isoxazolone-based Crystals with Large Second-Order Optical Nonlinearity
Gao, Mingxiao; Zhang, Xinyuan; Guo, Yangwu; Yao, Jiyong; Zhang, Guochun; Hu, Zhanggui; Wu, Yicheng; CrystEngComm  (2020) –; doi:10.1039/D0CE01100B

data_7241184
_publ_section_title
;
 Rational Structure Design of Isoxazolone-based Crystals with Large
 Second-Order Optical Nonlinearity
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01100B
_journal_year                    2020
_chemical_formula_moiety         'C24 H17 N O3'
_chemical_formula_sum            'C24 H17 N O3'
_chemical_formula_weight         367.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-06-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8338(4)
_cell_length_b                   5.81950(10)
_cell_length_c                   11.9509(2)
_cell_measurement_reflns_used    8502
_cell_measurement_temperature    296.7(4)
_cell_measurement_theta_max      79.0080
_cell_measurement_theta_min      7.5550
_cell_volume                     1808.43(5)
_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      296.7(4)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10427
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.407
_diffrn_reflns_theta_min         3.399
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.089
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 1112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(9)
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3110
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0519P)^2^+0.1398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_full    0.649
_reflns_Friedel_fraction_max     0.595
_reflns_number_gt                3057
_reflns_number_total             3110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01100b2.cif
_cod_data_source_block           C24H17NO3
_cod_database_code               7241184
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
;
_shelx_res_checksum              39472
_olex2_submission_special_instructions 'No special instructions were received'