Pure red-light emitting europium based complexes as efficient UV light converters: synthesis, crystal structure and photoluminescence properties.
Ali, Asgar; Ahmed, Zubair; Rahisuddin, ?; Iftikhar, K.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01536j

data_7714021
_publ_section_title
;
 Pure red-light emitting europium based complexes as efficient UV light
 converters: synthesis, crystal structure and photoluminescence
 properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01536j
_journal_year                    2023
_chemical_formula_moiety         'C54 H46 Eu F21 N2 O6'
_chemical_formula_sum            'C54 H46 Eu F21 N2 O6'
_chemical_formula_weight         1369.89
_chemical_name_common            Europium-bathophenanthroline
_chemical_name_systematic        Eu-bath
_chemical_properties_physical    Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-11 deposited with the CCDC.	2023-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0492(2)
_cell_length_b                   23.2617(4)
_cell_length_c                   37.7167(5)
_cell_measurement_reflns_used    24653
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      56
_cell_measurement_theta_min      3
_cell_volume                     11423.8(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'oxford diffraction'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            41103
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.051
_diffrn_reflns_theta_min         1.833
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1656
_refine_ls_number_reflns         24653
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0424P)^2^+16.7319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20792
_reflns_number_total             24653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01536j2.cif
_cod_data_source_block           bath_5a_lt_mo
_cod_database_code               7714021
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.848
_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
 F22-C99 \\sim F22A-C99A
 with sigma of 0.02
 F24-C1A \\sim F24A-C100
 with sigma of 0.04
 F23-C99 \\sim F23A-C99A
 with sigma of 0.02
 F26-C99 \\sim F26A-C99A
 with sigma of 0.04
 F25-C101 \\sim F25A-C101
 with sigma of 0.04
 F24-C99 \\sim F24A-C99A
 with sigma of 0.02
 C99-C1A \\sim C99A-C100
 with sigma of 0.02
 F25-C99 \\sim F25A-C99A
 with sigma of 0.04
 C99-C101 \\sim C99A-C101
 with sigma of 0.04
 F23-C1A \\sim F23A-C100
 with sigma of 0.04
 F25-C1A \\sim F25A-C100
 with sigma of 0.02
 F25-F26 \\sim F25A-F26A
 with sigma of 0.04
 F26-C1A \\sim F26A-C100
 with sigma of 0.02
 F27-C101 \\sim F27A-C101
 with sigma of 0.02
 F23-F24 \\sim F23A-F24A
 with sigma of 0.04
 F28-C101 \\sim F28A-C101
 with sigma of 0.02
 C1A-C101 \\sim C100-C101
 with sigma of 0.02
 F26-C101 \\sim F26A-C101
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A
 with sigma of 0.04
 F22-F24 \\sim F22A-F24A
 with sigma of 0.04
 F22-C1A \\sim F22A-C100
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F19-F21 \\sim F19A-F21A
 with sigma of 0.04
 F17-C47 \\sim F17A-C47A
 with sigma of 0.04
 F18-C45 \\sim F18A-C45A
 with sigma of 0.04
 F16-C46 \\sim F16A-C46A
 with sigma of 0.04
 F21-C46 \\sim F21A-C46A
 with sigma of 0.04
 F15-C47 \\sim F15A-C47A
 with sigma of 0.02
 F16-C47 \\sim F16A-C47A
 with sigma of 0.02
 F17-C46 \\sim F17A-C46A
 with sigma of 0.02
 F16-C48 \\sim F16A-C48
 with sigma of 0.04
 F18-C46 \\sim F18A-C46A
 with sigma of 0.02
 F17-C45 \\sim F17A-C45A
 with sigma of 0.04
 F19-C45 \\sim F19A-C45A
 with sigma of 0.02
 F18-C47 \\sim F18A-C47A
 with sigma of 0.04
 F20-C45 \\sim F20A-C45A
 with sigma of 0.02
 F19-F20 \\sim F19A-F20A
 with sigma of 0.04
 F19-C46 \\sim F19A-C46A
 with sigma of 0.04
 F21-C45 \\sim F21A-C45A
 with sigma of 0.02
 F20-C46 \\sim F20A-C46A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C46-C48 \\sim C46A-C48
 with sigma of 0.04
 C47-C48 \\sim C47A-C48
 with sigma of 0.02
 F15-F16 \\sim F15A-F16A
 with sigma of 0.04
 F15-C46 \\sim F15A-C46A
 with sigma of 0.04
 F15-C48 \\sim F15A-C48
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C99) = Uanis(C99A)
Uanis(C46A) = Uanis(C46)
Uanis(C45A) = Uanis(C45)
Uanis(C47A) = Uanis(C47)
Uanis(F21) = Uanis(F20A)
Uanis(F18A) = Uanis(F18)
Uanis(F19) = Uanis(F19A)
Uanis(F21A) = Uanis(F20)
4. Rigid body (RIGU) restrains
 F15, F15A, F16, F16A, F17, F17A, F18, F18A, F19, F19A, F20, F20A, F21, F21A,
 C45, C45A, C46, C46A, C47, C47A, F22, F22A, F23, F23A, F24, F24A, F25, F25A,
 F26, F26A, F27, F27A, F28, F28A, C100, C99, C99A, C1A, C100, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(F27A)=Sof(F28A)=
 Sof(C99A)=Sof(C100)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=Sof(F27)=Sof(F28)=Sof(C99)=
 Sof(C1A)=FVAR(1)
 Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=
 Sof(C45A)=Sof(C46A)=Sof(C47A)=1-FVAR(2)
 Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(C45)=
 Sof(C46)=Sof(C47)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29),
  C39(H39), C49(H49), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C63(H63), C64(H64), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C74(H74), C77(H77), C78(H78), C83(H83), C93(H93), C103(H103)
6.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,
 H98C), C106(H10A,H10B,H10C), C107(H10D,H10E,H10F), C108(H10G,H10H,H10I)
;
_shelx_res_checksum              83069
_olex2_submission_special_instructions 'No special instructions were received'