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_7237289
_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         'C45 H40 N8 O17 Eu'
_chemical_formula_sum            'C45 H40 Eu N8 O17'
_chemical_formula_weight         1116.82
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.15090(10)
_cell_length_b                   16.03780(10)
_cell_length_c                   27.67280(10)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.8872
_cell_measurement_theta_min      3.1211
_cell_volume                     9830.81(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            168253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.930
_diffrn_reflns_theta_min         3.194
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.816
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.258
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9928
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+41.3403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8971
_reflns_number_total             9968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00458g2.cif
_cod_data_source_block           LIFM-25(Eu)
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C45 H40 N8 O17 Eu'
_cod_database_code               7237289
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45321
_shelx_hkl_checksum              80251