Efficient 0.4 μm-1.6 μm emission from muffin-shaped nine-coordinated ternary samarium(III) and erbium(III) complexes.
Ilmi, Rashid; Kansız, Sevgi; Al Rasbi, Nawal K.; Anjum, Sadiya; Van Deun, Rik; Khan, Muhammad S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10370–10380; doi:10.1039/d5dt00710k

data_7718882
_publ_section_title
;
 Efficient 0.4 &#x3bc;m-1.6 &#x3bc;m emission from muffin-shaped
 nine-coordinated ternary samarium(III) and erbium(III) complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10370
_journal_page_last               10380
_journal_paper_doi               10.1039/d5dt00710k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C33 H15 F9 N6 O6 Sm, C H4 O'
_chemical_formula_sum            'C34 H19 F9 N6 O7 Sm'
_chemical_formula_weight         944.90
_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             2024-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.90(3)
_cell_angle_beta                 101.30(3)
_cell_angle_gamma                91.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.610(2)
_cell_length_b                   13.170(3)
_cell_length_c                   13.600(3)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3.5
_cell_volume                     1933.7(8)
_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, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'stoe ipds ii'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12310
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0136(15)
_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   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          2.539
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3803
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00710k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7718882--7718883.cif.'
_cod_database_code               7718882
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.688
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.44976
 0.55024
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C27(H27), C32(H32)
2.b Idealised Me refined as rotating group:
 C1M(H1M1,H1M2,H1M3)
2.c Idealised tetrahedral OH refined as rotating group:
 O1M(H1M)
;
_shelx_res_checksum              168
_shelx_hkl_checksum              38324
_olex2_submission_special_instructions 'No special instructions were received'