Homometallic Ln(iii)-complexes from an ILCT ligand with sensitized vis-NIR emission, excitation-dependent PL color tuning and white-light emission
Liao, Wei-Ming; Li, Chao-Jie; Wu, Xiangwen; Zhang, Jian-Hua; Wang, Zheng; Wang, Hai-Ping; Fan, Ya-Nan; Pan, Mei; Su, Cheng-Yong; Journal of Materials Chemistry C 6 (2018) 3254–; doi:10.1039/C8TC00458G

data_7237288
_publ_section_title
;
 Homometallic Ln(iii)-complexes from an ILCT ligand with sensitized
 vis-NIR emission, excitation-dependent PL color tuning and white-light
 emission
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3254
_journal_paper_doi               10.1039/C8TC00458G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C72 H64 N14 O26 Pr2'
_chemical_formula_sum            'C72 H64 N14 O26 Pr2'
_chemical_formula_weight         1823.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.153(4)
_cell_angle_beta                 94.764(3)
_cell_angle_gamma                91.904(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0807(3)
_cell_length_b                   11.0770(5)
_cell_length_c                   32.5012(13)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.1379
_cell_measurement_theta_min      3.2280
_cell_volume                     3613.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20664
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    11.027
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.814
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    GEOM
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         10649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+81.7947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                7364
_reflns_number_total             10649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00458g2.cif
_cod_data_source_block           LIFM-24(Pr)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3613.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7237288