Identification of fatty liver disease at diverse stages using two-photon absorption of triphenylamine-based BODIPY analogues
Shao, Tao; Liu, Tianyan; Liu, Hui; Zhang, Mingzhu; Shen, Yu; Gao, Awei; Tian, Xiaohe; Zhang, Qiong; Wu, Jieying; Tian, Yupeng; Journal of Materials Chemistry B 7 (2019) 3704–; doi:10.1039/C9TB00421A

data_7237696
_publ_section_title
;
 Identification of fatty liver disease at diverse stages using two-photon
 absorption of triphenylamine-based BODIPY analogues
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              3704
_journal_paper_doi               10.1039/C9TB00421A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C21 H21 B F2 N2 O'
_chemical_formula_weight         366.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-07 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.368(2)
_cell_angle_beta                 91.808(2)
_cell_angle_gamma                96.518(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8533(14)
_cell_length_b                   11.2855(15)
_cell_length_c                   15.709(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1871.3(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13230
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.854
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0923P)^2^+0.6129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4701
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tb00421a2.cif
_cod_data_source_block           1
_cod_database_code               7237696
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2014/6
_shelx_res_checksum              14376
_shelx_hkl_checksum              32564