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_7714725
_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         'C54 H46 F21 N2 O6 Sm'
_chemical_formula_sum            'C54 H46 F21 N2 O6 Sm'
_chemical_formula_weight         1368.28
_chemical_name_common            Samarium-fod-bathophenanthroline
_chemical_name_systematic        '[Sm(fod)3(bath)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.680(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0615(3)
_cell_length_b                   23.2309(4)
_cell_length_c                   37.7006(6)
_cell_measurement_reflns_used    20100
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     11415.9(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford diffraction'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34601
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.791
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             5464
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1620
_refine_ls_number_reflns         20100
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+12.3578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15569
_reflns_number_total             20100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03160h2.cif
_cod_data_source_block           bath_4_lt_mo
_cod_depositor_comments
'Adding full bibliography for 7714724--7714725.cif.'
_cod_database_code               7714725
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C57 \\sim C58-C57A
 with sigma of 0.02
 C4-C1 \\sim C4-C1A
 with sigma of 0.02
 F25-C56 \\sim F25A-C56A
 with sigma of 0.02
 C1-F3 \\sim C1A-F3A
 with sigma of 0.04
 F1-C1 \\sim F1A-C1A
 with sigma of 0.02
 F22-C57 \\sim F22A-C57A
 with sigma of 0.02
 F25-F24 \\sim F25A-F24A
 with sigma of 0.04
 F2-C1 \\sim F2A-C1A
 with sigma of 0.02
 F22-C56 \\sim F22A-C56A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 F23-C57 \\sim F23A-C57A
 with sigma of 0.02
 F4-C1 \\sim F4A-C1A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55
 with sigma of 0.04
 F25-C55 \\sim F25A-C55
 with sigma of 0.04
 F24-C56 \\sim F24A-C56A
 with sigma of 0.02
 F24-C57 \\sim F24A-C57A
 with sigma of 0.04
 F26-C55 \\sim F27A-C55
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 F25-C57 \\sim F25A-C57A
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A
 with sigma of 0.04
 C55-F28 \\sim C55-F28A
 with sigma of 0.02
 C55-F27 \\sim C55-F26A
 with sigma of 0.02
 F23-C56 \\sim F23A-C56A
 with sigma of 0.04
 C55-C56 \\sim C55-C56A
 with sigma of 0.02
 F24-C55 \\sim F24A-C55
 with sigma of 0.04
 C58-F22 \\sim C58-F22A
 with sigma of 0.04
 C58-F23 \\sim C58-F23A
 with sigma of 0.04
 C58-C56 \\sim C58-C56A
 with sigma of 0.04
 F6-F7 \\sim F6A-F7A
 with sigma of 0.04
 C4-C2 \\sim C4-C2A
 with sigma of 0.04
 C2-F7 \\sim C2A-F7A
 with sigma of 0.04
 F1-C2 \\sim F1A-C2A
 with sigma of 0.04
 F2-C2 \\sim F2A-C2A
 with sigma of 0.04
 F6-C3 \\sim F6A-C3A
 with sigma of 0.02
 F6-C2 \\sim F6A-C2A
 with sigma of 0.04
 C2-F4 \\sim C2A-F4A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-F3 \\sim C2A-F3A
 with sigma of 0.02
 F5-F7 \\sim F5A-F7A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F4-C3 \\sim F4A-C3A
 with sigma of 0.04
 F4-F3 \\sim F4A-F3A
 with sigma of 0.04
 F6-F5 \\sim F6A-F5A
 with sigma of 0.04
 C2-F5 \\sim C2A-F5A
 with sigma of 0.04
 C3-F5 \\sim C3A-F5A
 with sigma of 0.02
 C3-F7 \\sim C3A-F7A
 with sigma of 0.02
 C3-F3 \\sim C3A-F3A
 with sigma of 0.04
 C4-F1 \\sim C4-F1A
 with sigma of 0.04
 C4-F2 \\sim C4-F2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F27A) = Uanis(F27)
Uanis(C2A) = Uanis(C2)
Uanis(C1) = Uanis(C1A)
Uanis(C3) = Uanis(C3A)
Uanis(F5A) = Uanis(F7)
Uanis(F6A) = Uanis(F5)
Uanis(F4A) = Uanis(F4)
Uanis(F26) = Uanis(F27A)
Uanis(C57) = Uanis(C57A)
Uanis(F2A) = Uanis(F2)
Uanis(F3A) = Uanis(F3)
Uanis(F7A) = Uanis(F6)
Uanis(F28A) = Uanis(F26)
Uanis(F28) = Uanis(F28A)
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(F27A)=Sof(F28A)=
 Sof(C56A)=Sof(C57A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=Sof(F27)=Sof(F28)=Sof(C56)=
 Sof(C57)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(C1A)=
 Sof(C2A)=Sof(C3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(C1)=Sof(C2)=
 Sof(C3)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C53(H53), C54(H54), C59(H59), C69(H69), C79(H79), C85(H85),
 C86(H86), C87(H87), C88(H88), C89(H89), C93(H93), C94(H94), C98(H98), C99(H99),
  C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C107(H107),
 C108(H108)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_shelx_res_checksum              20759
_olex2_submission_special_instructions 'No special instructions were received'