Antenna triplet DFT calculations to drive the design of luminescent Ln<sup>3+</sup> complexes.
Babetto, Luca; Carlotto, Silvia; Carlotto, Alice; Rancan, Marzio; Bottaro, Gregorio; Armelao, Lidia; Casarin, Maurizio; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14556–14563; doi:10.1039/d0dt02624g

data_7705479
_publ_section_title
;
 Antenna triplet DFT calculations to drive the design of luminescent
 Ln<sup>3+</sup> complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14556
_journal_page_last               14563
_journal_paper_doi               10.1039/d0dt02624g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C17 H12 O2 S'
_chemical_formula_sum            'C17 H12 O2 S'
_chemical_formula_weight         280.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-23 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7457(4)
_cell_length_b                   6.3938(2)
_cell_length_c                   23.9293(9)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    299.3(2)
_cell_measurement_theta_max      30.3390
_cell_measurement_theta_min      2.8930
_cell_volume                     1338.08(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.3(2)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -44.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482  -38.0000 -180.0000 92

  2 omega  -91.00  -26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045  -57.0000 -180.0000 65

  3 omega  -37.00    2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045   38.0000   90.0000 39

  4 omega   -8.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482   77.0000  -60.0000 101

  5 omega   34.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482  179.0000 -150.0000 65

  6 omega   -8.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5482   77.0000   90.0000 101

  7 omega  -53.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045   77.0000   60.0000 39

  8 omega  -44.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.7045   57.0000  -30.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0574401000
_diffrn_orient_matrix_UB_12      -0.0102618000
_diffrn_orient_matrix_UB_13      -0.0207134000
_diffrn_orient_matrix_UB_21      -0.0360867000
_diffrn_orient_matrix_UB_22      -0.0919213000
_diffrn_orient_matrix_UB_23      -0.0101289000
_diffrn_orient_matrix_UB_31      -0.0444453000
_diffrn_orient_matrix_UB_32      0.0614111000
_diffrn_orient_matrix_UB_33      -0.0185944000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         3.186
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       irregular
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0504P)^2^+0.1186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3102
_reflns_number_total             3308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02624g2.cif
_cod_data_source_block           l1
_cod_depositor_comments
'Adding full bibliography for 7705479--7705481.cif.'
_cod_database_code               7705479
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C18H10O2S
_chemical_oxdiff_usercomment     'L2 da DCM'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80(10)
 0.20(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C6(H6), C17(H17), C15(H15), C1(H1A), C3(H3), C12(H12),
 C2(H2), C14(H14), C13(H13)
3.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              48749
_olex2_submission_special_instructions 'No special instructions were received'