Switchable behaviors of quadratic nonlinear optical properties originating from bi-step phase transitions in a molecule-based crystal
Tao, Kewen; Wu, Zhenyue; Han, Shiguo; Zhang, Jing; Ji, Chengmin; Wang, Yuyin; Zhang, Weichuan; Luo, Junhua; Sun, Zhihua; Journal of Materials Chemistry C 6 (2018) 4150–; doi:10.1039/C8TC00407B

data_7237283
_publ_section_title
;
 Switchable behaviors of quadratic nonlinear optical properties
 originating from bi-step phase transitions in a molecule-based crystal
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4150
_journal_paper_doi               10.1039/C8TC00407B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C6 H2 N3 O7, C7 H16 N'
_chemical_formula_sum            'C13 H18 N4 O7'
_chemical_formula_weight         342.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2587(3)
_cell_length_b                   6.7913(2)
_cell_length_c                   12.8788(3)
_cell_measurement_reflns_used    2308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.7700
_cell_measurement_theta_min      4.1720
_cell_volume                     1596.98(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4977
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.194
_diffrn_reflns_theta_min         4.201
_exptl_absorpt_coefficient_mu    1.002
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             720
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00281(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0100P)^2^+1.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1379
_reflns_number_total             1672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00407b2.cif
_cod_data_source_block           x
_cod_database_code               7237283
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              69318
_shelx_hkl_checksum              64889