A new TPE-based tetrapodal ligand and its Ln(iii) complexes: multi-stimuli responsive AIE (aggregation-induced emission)/ILCT(intraligand charge transfer)-bifunctional photoluminescence and NIR emission sensitization.
Zhu, Yi-Xuan; Wei, Zhang-Wen; Pan, Mei; Wang, Hai-Ping; Zhang, Jian-Yong; Su, Cheng-Yong; Dalton transactions (Cambridge, England : 2003) 45 (2016) 943–950; doi:10.1039/c5dt03640b

data_7037411
_publ_section_title
;
 A new TPE-based tetrapodal ligand and its Ln(iii) complexes:
 multi-stimuli responsive AIE (aggregation-induced
 emission)/ILCT(intraligand charge transfer)-bifunctional
 photoluminescence and NIR emission sensitization.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              943
_journal_page_last               950
_journal_paper_doi               10.1039/c5dt03640b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C50 H40 N6 O11 Tb'
_chemical_formula_sum            'C50 H40 N6 O11 Tb'
_chemical_formula_weight         1059.80
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_Hall           '-P 2ab 2b'
_space_group_name_H-M_alt        'P b a n'
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-17 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.363
_cell_length_b                   17.009
_cell_length_c                   15.655
_cell_measurement_temperature    173(2)
_cell_volume                     7552.383
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_laue_measured_fraction_full 0.954
_diffrn_reflns_laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16361
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        65.103
_diffrn_reflns_theta_max         65.103
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.958
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_description       Block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.735
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2782
_reflns_number_total             6155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03640b2.cif
_cod_data_source_block           LIFM-21Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037411.cif.
;
_cod_original_cell_volume        7552.1
_cod_database_code               7037411
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86911