Electronic strain effect on Eu(iii) complexes for enhanced circularly polarized luminescence.
Tsurui, Makoto; Kitagawa, Yuichi; Fushimi, Koji; Gon, Masayuki; Tanaka, Kazuo; Hasegawa, Yasuchika; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5352–5361; doi:10.1039/d0dt00699h

data_7703849
_publ_section_title
;
 Electronic strain effect on Eu(iii) complexes for enhanced circularly
 polarized luminescence.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5352
_journal_page_last               5361
_journal_paper_doi               10.1039/d0dt00699h
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C33 H31 F18 Gd N2 O8 P2'
_chemical_formula_sum            'C33 H31 F18 Gd N2 O8 P2'
_chemical_formula_weight         1144.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6565(2)
_cell_length_b                   19.2883(3)
_cell_length_c                   20.1991(3)
_cell_measurement_reflns_used    63823
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      29.5760
_cell_measurement_theta_min      2.0350
_cell_volume                     4533.15(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.378
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.831
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 9470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         22700
_refine_ls_number_restraints     1119
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0570P)^2^+6.9472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                21134
_reflns_number_total             22700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00699h2.cif
_cod_data_source_block           GdhfaRR-B2QPO
_cod_depositor_comments
'Adding full bibliography for 7703848--7703853.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7703849
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30923