Hydrogen-Bond-Stabilized Chiral Tetrakis Eu(III) Complex with Strong Circularly Polarized Luminescence
Qian, Kun; Klepetarova, Blanka; Bour, Petr; Wu, Tao; Dalton Transactions  (2025) –; doi:10.1039/D5DT02294K

data_7719813
_publ_section_title
;
 Hydrogen-Bond-Stabilized Chiral Tetrakis Eu(III) Complex with Strong
 Circularly Polarized Luminescence
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02294K
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C58 H59 Eu1 F28 N1 Na1 O8'
_chemical_formula_sum            'C58 H59 Eu F28 N Na O8'
_chemical_formula_weight         1605.00
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2025-09-19 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0593(4)
_cell_length_b                   20.8865(6)
_cell_length_c                   24.0412(7)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1733
_cell_measurement_theta_min      3.3843
_cell_volume                     6557.6(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Unknown
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_unetI/netI     0.173
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87615
_diffrn_reflns_theta_full        68.238
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         2.802
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.109
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details
; 
 Parsons, Flack & Wagner (2013), 
 4653 Friedel Pairs 
;
_refine_ls_abs_structure_Flack   0.0187(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9381
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11851
_refine_ls_number_restraints     2095
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0021603
_refine_ls_shift/su_mean         0.0000451
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1024
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                10740
_reflns_number_total             11851
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.43
_oxford_diffrn_Wilson_scale      317.44
_oxford_refine_ls_scale          0.067015(9)
_cod_data_source_file            d5dt02294k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C58 H59 Eu1 F28 N1 Na1 O8'
_cod_database_code               7719813
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0431
_reflns_number_all               11851
_oxford_hooft_y                  0.0250(4)
_oxford_bijvoet_difference       0.0187(16)
_oxford_refined_flack_x          0.003(2)