Self-assembly of Sm(iii) Schiff base complexes: crystal structure, luminescence and antibacterial inhibition activity
Al Riyami, Najat A.; Husband, John S.; Al Shihhi, Amira; Sivakumar, Nallusamy; Al-Rasbi, Nawal K.; CrystEngComm 27 (2025) 3061–3074; doi:10.1039/D4CE00843J

data_7250288
_publ_section_title
;
 Self-assembly of Sm(iii) Schiff base complexes: crystal structure,
 luminescence and antibacterial inhibition activity
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3061
_journal_page_last               3074
_journal_paper_doi               10.1039/D4CE00843J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C52 H46 F6 N3 O11 Sm'
_chemical_formula_weight         1153.27
_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-2019/3
_audit_update_record
;
2024-06-18 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                66.38(7)
_cell_angle_beta                 81.58(8)
_cell_angle_gamma                78.42(8)
_cell_formula_units_Z            2
_cell_length_a                   11.659(13)
_cell_length_b                   14.662(14)
_cell_length_c                   17.291(15)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      48.22
_cell_measurement_theta_min      3
_cell_volume                     2646(5)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       ipds
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14859
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         1.788
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.972
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0855
_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^)+(0.1754P)^2^+1.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6855
_reflns_number_total             8031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00843j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7250287--7250288.cif.'
_cod_database_code               7250288
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              6823