Heteroleptic samarium complexes with high quantum yields for temperature sensing applications.
Ali, Asgar; Ahmed, Zubair; Iftikhar, Khalid; Uddin, Rahis; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1105–1120; doi:10.1039/d3dt03160h

data_7714724
_publ_section_title
;
 Heteroleptic samarium complexes with high quantum yields for temperature
 sensing applications.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1105
_journal_page_last               1120
_journal_paper_doi               10.1039/d3dt03160h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C45 H41 F21 N3 O6 Sm'
_chemical_formula_sum            'C45 H41 F21 N3 O6 Sm'
_chemical_formula_weight         1269.16
_chemical_name_common            'Samarium-fod-terpyridine complex'
_chemical_name_systematic        '[Sm(fod)3(terpy)]'
_chemical_properties_physical    Hygroscopic
_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_method           SHELXL-2018/3
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                72.447(9)
_cell_angle_beta                 88.822(10)
_cell_angle_gamma                81.020(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2537(18)
_cell_length_b                   13.3656(19)
_cell_length_c                   16.799(2)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.71
_cell_measurement_theta_min      2.76
_cell_volume                     2590.0(6)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            75256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.491
_diffrn_reflns_theta_max         66.491
_diffrn_reflns_theta_min         2.760
_exptl_absorpt_coefficient_mu    9.643
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.4923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         9104
_refine_ls_number_restraints     1167
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1439P)^2^+9.6896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6815
_reflns_number_total             9104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03160h2.cif
_cod_data_source_block           TERPY4
_cod_depositor_comments
'Adding full bibliography for 7714724--7714725.cif.'
_cod_original_cell_volume        2590.0(7)
_cod_database_code               7714724
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.471
_shelx_estimated_absorpt_t_max   0.802
_shelx_res_checksum              74332