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_7705481
_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         'C21 H14 O2 S'
_chemical_formula_sum            'C21 H14 O2 S'
_chemical_formula_weight         330.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 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                   6.32131(13)
_cell_length_b                   12.7658(3)
_cell_length_c                   20.1479(5)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    297.3(5)
_cell_measurement_theta_max      72.8310
_cell_measurement_theta_min      4.0980
_cell_volume                     1625.87(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_environment      air
_diffrn_ambient_temperature      297.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  42.00   0.50    2.00    --    0.00 -99.00 120.00   92
  2  \w     -4.00  42.00   0.50    2.00    --    0.00 -99.00-180.00   92
  3  \w     -4.00  42.00   0.50    2.00    --    0.00 -99.00  60.00   92
  4  \w     35.00 125.00   0.50    7.50    --   56.00  57.00  60.00  180
  5  \w    -14.00  86.00   0.50    7.50    --   56.00 -77.00 120.00  200
  6  \w    -14.00  86.00   0.50    7.50    --   56.00 -77.00-120.00  200
  7  \w    -16.00  82.00   0.50    7.50    --   56.00 -38.00 -90.00  196
  8  \w    -13.00  77.00   0.50    7.50    --   56.00 -57.00 -90.00  180
  9  \w     40.00 138.00   0.50   15.00    --  112.00 -38.00   0.00  196
 10  \w     45.00 135.00   0.50   15.00    --  112.00 -64.00   0.00  180
 11  \w     90.00 178.00   0.50   15.00    --  112.00  50.00 120.00  176
 12  \w     90.00 178.00   0.50   15.00    --  112.00  50.00-180.00  176
 13  \w     42.00 134.00   0.50   15.00    --  112.00 -49.00 118.00  184
 14  \w     90.00 178.00   0.50   15.00    --  112.00  50.00-120.00  176
 15  \w     89.00 178.00   0.50   15.00    --  112.00  64.00 120.00  178
 16  \w    101.00 178.00   0.50   15.00    --  112.00 112.00 150.00  154
 17  \w     90.00 178.00   0.50   15.00    --  112.00  50.00-150.00  176
 18  \w     42.00 134.00   0.50   15.00    --  112.00 -50.00 -60.00  184
 19  \w     56.00 150.00   0.50   15.00    --  112.00 179.00 -90.00  188
 20  \w     89.00 178.00   0.50   15.00    --  112.00  64.00  30.00  178
 21  \w     42.00 110.00   0.50   15.00    --  112.00 -50.00   0.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0724875000
_diffrn_orient_matrix_UB_12      -0.0714014000
_diffrn_orient_matrix_UB_13      -0.0572775000
_diffrn_orient_matrix_UB_21      0.2320887000
_diffrn_orient_matrix_UB_22      -0.0150262000
_diffrn_orient_matrix_UB_23      -0.0213519000
_diffrn_orient_matrix_UB_31      0.0174899000
_diffrn_orient_matrix_UB_32      -0.0961130000
_diffrn_orient_matrix_UB_33      0.0459077000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.743
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0598P)^2^+0.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3008
_reflns_number_total             3233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02624g2.cif
_cod_data_source_block           l2
_cod_depositor_comments
'Adding full bibliography for 7705479--7705481.cif.'
_cod_database_code               7705481
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 S1 O2'
_chemical_oxdiff_usercomment     'L3 DCM/C6'
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.565
_reflns_odcompleteness_completeness 97.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C4-C3B = C2B-C1B
 1.37 with sigma of 0.01
 C3B-C2B
 1.45 with sigma of 0.01
 S1B-C4 = S1B-C1B
 1.75 with sigma of 0.01
 S1A-C2A = S1A-C4
 1.75 with sigma of 0.01
 C2A-C1A = C4-C3A
 1.37 with sigma of 0.01
 C3A-C1A
 1.45 with sigma of 0.01
 S1B-C2B \\sim S1B-C3B \\sim S1A-C3A \\sim S1A-C1B
 with sigma of 0.02
 S1A-C2B \\sim S1A-C4 \\sim S1B-C4 \\sim S1B-C1B
 with sigma of 0.02
 C1B-C2B \\sim C4-C3A \\sim C4-C3B
 with sigma of 0.02
 C3B-C2B \\sim C3A-C1B
 with sigma of 0.02
 C3A-C2B \\sim C1B-C4 \\sim C4-C2B \\sim C3B-C1B
 with sigma of 0.02
3. Restrained planarity
 C3B, C2B, C1B, S1B, C4
 with sigma of 0.1
 S1A, C3A, C1A, C2A, C4
 with sigma of 0.1
 C4, S1B, C1B, C2B, C3B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C3B) = Uanis(C3A)
Uanis(S1B) = Uanis(S1A)
Uanis(C2B) = Uanis(C2A) = Uanis(C1A) = Uanis(C1B)
5. Others
 Sof(C3B)=Sof(H3B)=Sof(S1B)=1-FVAR(1)
 Sof(S1A)=Sof(C3A)=Sof(H3A)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=1-FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C1B(H1B), C2B(H2B), C6(H6), C9(H9), C20(H20), C10(H10), C12(H12),
 C13(H13), C18(H18), C17(H17), C16(H16), C15(H15), C3A(H3A), C1A(H1A), C2A(H2A)
6.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              3956
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.777