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_7705480
_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         'C23 H14 O2 S'
_chemical_formula_sum            'C23 H14 O2 S'
_chemical_formula_weight         354.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                78.929(3)
_cell_angle_beta                 65.508(3)
_cell_angle_gamma                71.717(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1371(3)
_cell_length_b                   10.1916(3)
_cell_length_c                   10.4736(3)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    297.6(6)
_cell_measurement_theta_max      72.8770
_cell_measurement_theta_min      5.5070
_cell_volume                     840.58(5)
_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      297.6(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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    0.50    --    0.00 -99.00  60.00   92
  2  \w    -30.00  70.00   0.50    0.50    --    0.00  77.00-120.00  200
  3  \w     -4.00  42.00   0.50    0.50    --    0.00 -99.00 120.00   92
  4  \w     35.00 125.00   0.50    1.50    --   56.00  57.00  30.00  180
  5  \w    -14.00  86.00   0.50    1.50    --   56.00 -77.00 -60.00  200
  6  \w     18.00 113.00   0.50    1.50    --   56.00-125.00 120.00  190
  7  \w    -14.00  86.00   0.50    1.50    --   56.00 -77.00-180.00  200
  8  \w    -17.00 129.00   0.50    1.50    --   56.00   0.00 150.00  292
  9  \w     35.00 125.00   0.50    1.50    --   56.00  57.00 150.00  180
 10  \w     39.00 146.00   0.50   10.00    --  112.00 -25.00-180.00  214
 11  \w     90.00 178.00   0.50   10.00    --  112.00  50.00  60.00  176
 12  \w     40.00 150.00   0.50   10.00    --  112.00 -92.00-120.00  220
 13  \w     86.00 178.00   0.50   10.00    --  112.00  38.00  90.00  184
 14  \w     45.00 135.00   0.50   10.00    --  112.00 -64.00  30.00  180
 15  \w     45.00 135.00   0.50   10.00    --  112.00 -64.00-150.00  180
 16  \w     40.00 138.00   0.50   10.00    --  112.00 -38.00 -90.00  196
 17  \w     56.00 150.00   0.50   10.00    --  112.00 179.00 120.00  188
 18  \w     40.00 116.00   0.50   10.00    --  112.00-112.00 120.00  152
 19  \w     45.00 135.00   0.50   10.00    --  112.00 -64.00  90.00  180
 20  \w     42.00 142.00   0.50   10.00    --  112.00 -77.00-150.00  200
 21  \w     42.00 114.00   0.50   10.00    --  112.00-112.00 -60.00  144
 22  \w     41.00  70.00   0.50   10.00    --  112.00 -92.00 -60.00   58
 23  \w    106.00 150.00   0.50   10.00    --  112.00 -92.00 -60.00   88
 24  \w    130.00 177.00   0.50   10.00    --  112.00  77.00 -60.00   94
 25  \w    119.00 159.00   0.50   10.00    --  112.00  64.00   0.00   80
 26  \w     89.00 114.00   0.50   10.00    --  112.00-112.00   0.00   50
 27  \w     70.00  95.00   0.50   10.00    --  112.00-112.00-180.00   50
 28  \w    116.00 177.00   0.50   10.00    --  112.00  50.00 120.00  122
 29  \w     92.00 141.00   0.50   10.00    --  112.00 -92.00  30.00   98
 30  \w     44.00  70.00   0.50   10.00    --  112.00 -92.00  30.00   52
 31  \w     90.00 177.00   0.50   10.00    --  112.00  77.00 -30.00  174
 32  \w     76.00 121.00   0.50   10.00    --  112.00 -92.00-150.00   90
 33  \w     81.00 170.00   0.50   10.00    --  112.00  25.00 -90.00  178
 34  \w     76.00 102.00   0.50   10.00    --  112.00-112.00-150.00   52
 35  \w     40.00 116.00   0.50   10.00    --  112.00 -38.00  30.00  152
;
_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      -0.0369466000
_diffrn_orient_matrix_UB_12      0.1459584000
_diffrn_orient_matrix_UB_13      0.0451684000
_diffrn_orient_matrix_UB_21      0.0397986000
_diffrn_orient_matrix_UB_22      -0.0645816000
_diffrn_orient_matrix_UB_23      0.1312965000
_diffrn_orient_matrix_UB_31      0.1841492000
_diffrn_orient_matrix_UB_32      -0.0003773000
_diffrn_orient_matrix_UB_33      -0.0835563000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.808
_diffrn_reflns_theta_min         4.581
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68015
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+0.0539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2946
_reflns_number_total             3339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02624g2.cif
_cod_data_source_block           l3
_cod_depositor_comments
'Adding full bibliography for 7705479--7705481.cif.'
_cod_database_code               7705480
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'O2 S1 C20 H20'
_chemical_oxdiff_usercomment     'L4 DCM/C6'
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.611
_reflns_odcompleteness_completeness 96.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 S1A-C3A
 2.5 with sigma of 0.02
 C2-C1 \\sim C3B-C4
 with sigma of 0.02
 C3A-C4 \\sim C2-C1
 with sigma of 0.02
 C3A-C2 \\sim C3B-C1
 with sigma of 0.02
 S1B-C4 \\sim S1B-C2 \\sim S1A-C1 \\sim S1A-C4
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S1B, C3B, H3B, C4, C1, C2, H2b, H2a, S1A, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1B)=Sof(C3B)=Sof(H3B)=Sof(H1b)=Sof(H2b)=1-FVAR(1)
 Sof(H1a)=Sof(H2a)=Sof(S1A)=Sof(C3A)=Sof(H3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C6(H6), C9(H9), C10(H10), C22(H22), C21(H21), C13(H13), C17(H17),
 C18(H18), C14(H14), C19(H19), C1(H1b), C1(H1a), C2(H2b), C2(H2a), C3A(H3A)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              31821
_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 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.829