Enhanced circularly polarized luminescence of chiral Eu(III) coordination polymers with structural strain.
Tsurui, Makoto; Kitagawa, Yuichi; Shoji, Sunao; Fushimi, Koji; Hasegawa, Yasuchika; Dalton transactions (Cambridge, England : 2003) 52 (2023) 796–805; doi:10.1039/d2dt03422k

data_7711918
_publ_section_title
;
 Enhanced circularly polarized luminescence of chiral Eu(III) coordination
 polymers with structural strain.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              796
_journal_page_last               805
_journal_paper_doi               10.1039/d2dt03422k
_journal_volume                  52
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C76 H66 Eu F21 O8 P2'
_chemical_formula_weight         1720.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6036(3)
_cell_length_b                   20.5986(5)
_cell_length_c                   20.7174(5)
_cell_measurement_reflns_used    23454
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6700
_cell_measurement_theta_min      2.2130
_cell_volume                     7512.3(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57738
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    0.984
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.039
_refine_diff_density_max         3.274
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 4899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         19014
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0648
_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^)+(0.1239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1828
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.752
_reflns_number_gt                13236
_reflns_number_total             19014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03422k2.cif
_cod_data_source_block           263-1_eu(+hfc)(p-dpeb)
_cod_depositor_comments
'Adding full bibliography for 7711917--7711918.cif.'
_cod_database_code               7711918
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48277
_shelx_hkl_checksum              28148