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_7703848
_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
'0.5(C33 H31 Eu F18 N2 O8 P2), 0.5(C33 H31 Eu F17.6 N2 O8 P2), 0.2(F)'
_chemical_formula_sum            'C33 H31 Eu F18 N2 O8 P2'
_chemical_formula_weight         1139.50
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6631(2)
_cell_length_b                   19.2898(2)
_cell_length_c                   20.1981(2)
_cell_measurement_reflns_used    41918
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      31.1990
_cell_measurement_theta_min      2.0300
_cell_volume                     4535.45(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -21.00  66.00   0.50   11.40    --   -5.96  56.00   6.00  174
  2  \w    -22.00   4.00   0.50   11.40    --   -5.96 -56.00-136.00   52
  3  \w    -18.00  38.00   0.50   11.40    --    4.56 -99.00-150.00  112
  4  \w    -18.00   7.00   0.50   11.40    --   -5.96 -37.00-180.00   50
  5  \w    -15.00  63.00   0.50   11.40    --   -5.96  37.00-180.00  156
  6  \w    -18.00  25.00   0.50   11.40    --   -5.96 -99.00  30.00   86
  7  \w    -18.00  19.00   0.50   11.40    --   -5.96 -99.00  60.00   74
  8  \w    -16.00   9.00   0.50   11.40    --   -5.96 -99.00 120.00   50
  9  \w    -10.00  28.00   0.50   11.40    --   -5.96 -99.00 150.00   76
 10  \w    -80.00   6.00   0.50   11.40    --   -5.96 -19.00-150.00  172
 11  \w    -56.00 -27.00   0.50   11.40    --   -5.96 -37.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0525556000
_diffrn_orient_matrix_UB_12      0.0104330000
_diffrn_orient_matrix_UB_13      0.0128281000
_diffrn_orient_matrix_UB_21      -0.0304563000
_diffrn_orient_matrix_UB_22      -0.0223365000
_diffrn_orient_matrix_UB_23      -0.0227733000
_diffrn_orient_matrix_UB_31      0.0048241000
_diffrn_orient_matrix_UB_32      -0.0272804000
_diffrn_orient_matrix_UB_33      0.0235543000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52207
_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_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.910
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 8258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         23396
_refine_ls_number_restraints     1385
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+2.7442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.759
_reflns_number_gt                19932
_reflns_number_total             23396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00699h2.cif
_cod_data_source_block           EuhfaRR-B2QPO
_cod_depositor_comments
'Adding full bibliography for 7703848--7703853.cif.'
_cod_database_code               7703848
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C33 H31 Eu F18 N2 O8 P2'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F19-C55 = F21-C55 = F20-C55 = F22-C56 = F24-C56 = F23-C56 = F30-C61 = F29-C61
 = F28-C61 = F27-C60 = F25-C60 = F26-C60 = F35-C66 = F36-C66 = F34-C66 = F31-
 C65 = F33-C65 = F32-C65
 1.32 with sigma of 0.01
 C55-C52 = C56-C54 = C60-C57 = C61-C59 = C66-C64 = C65-C62
 1.56 with sigma of 0.01
 C1AA-C0AA = C2AA-C1AA = C8AA-C7AA = C7AA-C6AA = C5AA-C4AA = C4AA-C3AA
 1.37 with sigma of 0.01
 C8AA-C1A = C1E-C0AA = C2AA-C1F = C5AA-C1C = C3AA-C1B = C6AA-C1D
 1.56 with sigma of 0.01
 O16A-Eu2
 2.38 with sigma of 0.02
 O11-Eu2
 2.38 with sigma of 0.01
 O15-Eu2
 2.38 with sigma of 0.01
 Eu2-O12
 2.38 with sigma of 0.01
 O11-C52 = O12-C54 = O14-C59 = O13-C57 = O15-C64 = O16-C62
 1.24 with sigma of 0.01
 Eu2-O13
 2.38 with sigma of 0.01
 O15A-Eu2
 2.38 with sigma of 0.01
 O13A-Eu2
 2.38 with sigma of 0.01
 O14A-Eu2
 2.38 with sigma of 0.01
 P3-C46 \\sim P3-C46A
 with sigma of 0.02
 P3-C42 \\sim P3-C42A
 with sigma of 0.02
 C45-C42 \\sim C45A-C42A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 P3-C45 \\sim P3-C45A
 with sigma of 0.04
 P3-C43 \\sim P3-C43A
 with sigma of 0.04
 C45-C43 \\sim C45A-C43A
 with sigma of 0.04
 P4-C47 \\sim P4-C47A
 with sigma of 0.02
 P4-C51 \\sim P4-C51A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C47-C50 \\sim C47A-C50A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 P4-C49 \\sim P4-C49A
 with sigma of 0.04
 P4-C50 \\sim P4-C50A
 with sigma of 0.04
 P4-C48 \\sim P4-C48A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C49-C48 \\sim C49A-C48A
 with sigma of 0.04
 C50-C48 \\sim C50A-C48A
 with sigma of 0.04
 C44-C42 \\sim C44A-C42A
 with sigma of 0.02
 P3-C44 \\sim P3-C44A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C44-C43 \\sim C44A-C43A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C51 \\sim P4 \\sim C47 \\sim C49 \\sim C50 \\sim C48: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C51A \\sim P4 \\sim C47A \\sim C48A \\sim C50A \\sim C49A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C2AA \\sim C1AA \\sim C0AA \\sim C1E \\sim F1M \\sim F1N \\sim F1O \\sim C1F
\\sim F1P \\sim F1R \\sim F1Q \\sim O16A \\sim O11A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C46A \\sim P3 \\sim C42A \\sim C45A \\sim C44A \\sim C43A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01
C46 \\sim P3 \\sim C42 \\sim C45 \\sim C44 \\sim C43: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
C38 \\sim C37 \\sim C36 \\sim C41 \\sim C40 \\sim C39: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
O16 \\sim C62 \\sim O15 \\sim C66 \\sim F35 \\sim F36 \\sim C64 \\sim F34 \\sim
C63 \\sim F33 \\sim F31 \\sim C65 \\sim F32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O12 \\sim O11 \\sim C55 \\sim F23 \\sim F20 \\sim C53 \\sim F21 \\sim C54 \\sim
F22 \\sim C52 \\sim F19 \\sim C56 \\sim F24: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O14 \\sim F30 \\sim O13 \\sim F26 \\sim F29 \\sim C61 \\sim F27 \\sim F28 \\sim
C58 \\sim C57 \\sim C59 \\sim F25 \\sim C60: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
F1G \\sim C1C \\sim F1I \\sim F1H \\sim C5AA \\sim O12A \\sim C4AA \\sim C3AA
\\sim O13A \\sim C1B \\sim F1E \\sim F1D \\sim F1F: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
O15A \\sim C6AA \\sim C1D \\sim F1L \\sim F1K \\sim F1J \\sim C7AA \\sim C8AA
\\sim O14A \\sim C1A \\sim F1B \\sim F1A \\sim F1C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C48, C47, C49, C50, P4, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51A, P4, C47A, C48A, C49A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2AA, C1AA, C0AA, C1E, F1M, F1N, F1O, C1F, F1P, F1Q, F1R, O11A, O16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46A, P3, C42A, C45A, C44A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, P3, C44, C42, C45, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, O16, F34, C64, C66, F35, F36, F33, F31, C65, C63, F32, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, O11, C55, F23, F20, C53, F21, C54, F22, C52, F19, C56, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O14, F30, O13, F26, F29, C61, F28, C58, C57, C59, F25, C60, F27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12A, C5AA, C4AA, C3AA, O13A, F1G, F1I, C1C, F1H, F1F, C1B, F1E, F1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8AA, C7AA, C6AA, C1A, F1B, C1D, F1J, F1K, O15A, F1L, F1A, F1C, O14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2AA)=Sof(C1AA)=Sof(H1AA)=Sof(C0AA)=Sof(C5AA)=Sof(C3AA)=Sof(C4AA)=
 Sof(H4AA)=Sof(C8AA)=Sof(C7AA)=Sof(H7AA)=Sof(C6AA)=Sof(C1A)=Sof(F1A)=Sof(F1B)=
 Sof(F1C)=Sof(C1B)=Sof(F1D)=Sof(F1E)=Sof(F1F)=Sof(C1C)=Sof(F1G)=Sof(F1H)=
 Sof(F1I)=Sof(O12A)=Sof(C1D)=Sof(F1J)=Sof(F1K)=Sof(F1L)=Sof(C1E)=Sof(F1M)=
 Sof(F1N)=Sof(F1O)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C42A)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C1F)=Sof(F1P)=Sof(F1Q)=Sof(F1R)=
 Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C47A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C51A)=
 Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O11A)=
 Sof(O16A)=1-FVAR(1)
 Sof(O16)=Sof(O14)=Sof(F30)=Sof(O15)=Sof(O13)=Sof(O12)=Sof(F26)=Sof(O11)=
 Sof(F29)=Sof(C61)=Sof(F33)=Sof(C55)=Sof(C64)=Sof(F27)=Sof(F23)=Sof(F31)=
 Sof(C66)=Sof(F20)=Sof(F28)=Sof(C65)=Sof(C47)=Sof(C53)=Sof(H53)=Sof(F21)=
 Sof(C58)=Sof(H58)=Sof(C54)=Sof(F22)=Sof(C63)=Sof(H63)=Sof(F32)=Sof(F34)=
 Sof(C52)=Sof(C57)=Sof(C59)=Sof(C62)=Sof(F25)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(F19)=Sof(C60)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C56)=
 Sof(F24)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(H46C)=Sof(F35)=Sof(F36)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C42)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
6.a Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F)
6.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C5(H5), C4(H4), C6(H6), C7(H7), C38(H38), C25(H25), C30(H30),
 C20(H20), C53(H53), C58(H58), C63(H63), C39(H39), C40(H40), C1AA(H1AA),
 C4AA(H4AA), C7AA(H7AA)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C18(H18A,H18B,
 H18C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C10(H10A,
 H10B,H10C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C48(H48A,H48B,H48C),
 C51(H51A,H51B,H51C), C46(H46A,H46B,H46C), C45(H45A,H45B,H45C), C43(H43A,H43B,
 H43C), C45A(H45D,H45E,H45F), C43A(H43D,H43E,H43F), C46A(H46D,H46E,H46F),
 C50A(H50D,H50E,H50F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C51A(H51D,
 H51E,H51F)
;
_shelx_res_checksum              31411
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.511
_oxdiff_exptl_absorpt_empirical_full_min 0.374