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_7718883
_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 H24 Er F9 N6 O6, C H2 Cl2'
_chemical_formula_sum            'C34 H26 Cl2 Er F9 N6 O6'
_chemical_formula_weight         1023.77
_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                107.70(3)
_cell_angle_beta                 101.50(3)
_cell_angle_gamma                91.00(3)
_cell_formula_units_Z            2
_cell_length_a                   11.620(2)
_cell_length_b                   13.190(3)
_cell_length_c                   13.590(3)
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      3.0
_cell_volume                     1937.7(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      296(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  0.0916
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13189
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.858
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0117(18)
_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   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0894
_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^)+(0.1727P)^2^+4.1457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5801
_reflns_number_total             6790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00710k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718882--7718883.cif.'
_cod_database_code               7718883
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.4319
 -0.4319
2. Restrained distances
 Cl1-C1D
 1.7 with sigma of 0.02
 Cl2-C1D
 1.7 with sigma of 0.02
3. Rigid bond restraints
 F1, F2, F3, F4, F5, F6, F7, F8, F9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim F8 \\sim F9:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C1D(H1D1,H1D2)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C27(H27), C32(H32)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              39091
_shelx_hkl_checksum              43216
_olex2_submission_special_instructions 'No special instructions were received'