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_7237284
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 93.473(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7455(2)
_cell_length_b                   18.3207(6)
_cell_length_c                   12.8506(5)
_cell_measurement_reflns_used    4090
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      72.4340
_cell_measurement_theta_min      4.1810
_cell_volume                     1585.19(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      260(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3078
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.074
_diffrn_reflns_theta_min         4.207
_exptl_absorpt_coefficient_mu    1.009
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             720
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0723
_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^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2636
_reflns_number_total             3078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00407b2.cif
_cod_data_source_block           x_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237284
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              75847
_shelx_hkl_checksum              9390