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_7250287
_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            'C36 H28 Cl F12 N6 O8 Sm'
_chemical_formula_weight         1086.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 95.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.700(2)
_cell_length_b                   20.300(4)
_cell_length_c                   21.110(4)
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.42
_cell_measurement_theta_min      4
_cell_volume                     4563.4(15)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1694
_diffrn_reflns_av_unetI/netI     0.1531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30671
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.160
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3897
_reflns_number_total             8038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00843j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7250287--7250288.cif.'
_cod_original_cell_volume        4563.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250287
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              79548