Exploring the luminescent and thermometric potentials of samarium(III) diketonate complexes with extended fluoroalkyl chains.
Metlina, Daria A.; Metlin, Mikhail T.; Korshunov, Vladislav M.; Gontcharenko, Victoria E.; Avetisov, Roman I.; Kiskin, Mikhail A.; Belousov, Yuriy A.; Taydakov, Ilya V.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3812–3826; doi:10.1039/d4dt03262d

data_7717870
_publ_section_title
;
 Exploring the luminescent and thermometric potentials of samarium(III)
 diketonate complexes with extended fluoroalkyl chains.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3812
_journal_page_last               3826
_journal_paper_doi               10.1039/d4dt03262d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C45 H20 F27 N2 O6 S3 Sm'
_chemical_formula_sum            'C45 H20 F27 N2 O6 S3 Sm'
_chemical_formula_weight         1444.16
_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
_audit_creation_date             2024-11-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.744(2)
_cell_angle_beta                 101.341(2)
_cell_angle_gamma                103.867(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5607(7)
_cell_length_b                   14.8128(9)
_cell_length_c                   15.9771(9)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.36
_cell_volume                     2524.8(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30780
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.359
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0878 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8441.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0622
_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^)+17.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7070
_reflns_number_total             8881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03262d2.cif
_cod_data_source_block           1_a
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717869--7717871.cif.
;
_cod_database_code               7717870
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-C5
 1.4 with sigma of 0.01
 C28-C27 = C29-C28
 1.4 with sigma of 0.01
 C28'-C27' = C29'-C28'
 1.4 with sigma of 0.01
 C1-C4 \\sim C12-C15 \\sim C23-C26
 with sigma of 0.02
 C4-C5 \\sim C15-C16
 with sigma of 0.02
 C5-C6 \\sim C16-C17
 with sigma of 0.02
 C26-S3 \\sim C26-S3'
 with sigma of 0.02
 C26-C27 \\sim C26-C27'
 with sigma of 0.02
 S3-C29 \\sim S3'-C29'
 with sigma of 0.02
 C27-C28 \\sim C27'-C28'
 with sigma of 0.02
 C28-C29 \\sim C28'-C29'
 with sigma of 0.02
 C26-C28 \\sim C26-C28'
 with sigma of 0.04
 C26-C29 \\sim C26-C29'
 with sigma of 0.04
 S3-C28 \\sim S3'-C28'
 with sigma of 0.04
 C27-C29 \\sim C27'-C29'
 with sigma of 0.04
3. Restrained planarity
 S3', C29', C28', C27'
 with sigma of 0.1
 C26, S3, C27, C28, C29
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C4 \\sim S1 \\sim C7: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C5) = Uanis(C6) = Uanis(C7)
Uanis(S3) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(S3') = Uanis(C29') =
Uanis(C28') = Uanis(C27')
5. Others
 Fixed Sof: S3(0.7) C27(0.7) H27(0.7) C28(0.7) H28(0.7) C29(0.7) H29(0.7)
 S3'(0.3) C29'(0.3) H29'(0.3) C28'(0.3) H28'(0.3) C27'(0.3) H27'(0.3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C13(H13), C16(H16), C17(H17), C18(H18),
 C24(H24), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45), C27(H27), C28(H28), C29(H29), C29'(H29'), C28'(H28'), C27'(H27')
;
_shelx_res_checksum              56953
_olex2_submission_special_instructions 'No special instructions were received'