Dinuclear triple stranded phenyl-spaced 1,3-bis-β-diketonato lanthanide(iii) complexes: synthesis, structures and spectroscopy.
Brock, A. J.; Etchells, I. M.; Moore, E. G.; Clegg, J. K.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4874–4879; doi:10.1039/d1dt00393c

data_7706844
_publ_section_title
;
 Dinuclear triple stranded phenyl-spaced 1,3-bis-\b-diketonato
 lanthanide(iii) complexes: synthesis, structures and spectroscopy.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4874
_journal_page_last               4879
_journal_paper_doi               10.1039/d1dt00393c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C66 H83 Eu2 O14'
_chemical_formula_sum            'C66 H83 Eu2 O14'
_chemical_formula_weight         1404.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2
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2020-01-21 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   24.235(5)
_cell_length_c                   16.184(4)
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_cell_measurement_temperature    190
_cell_measurement_theta_max      24.7540
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_diffrn_ambient_temperature      190
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
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  1 omega  -12.00   88.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7999   77.0000  120.0000 100

  2 omega   -7.00   87.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       17.7999   77.0000  -90.0000 94

  3 omega  -43.00   39.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812   77.0000  150.0000 82

  4 omega  -21.00   42.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5812   77.0000   30.0000 63
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_diffrn_orient_matrix_UB_22      0.0175912000
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.1896
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_diffrn_reflns_number            32451
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         3.423
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.377
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_exptl_crystal_F_000             2868
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_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.824
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12251
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                6233
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_cod_data_source_block           jkc15ab03_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7706844--7706847.cif.'
_cod_original_cell_volume        6773(2)
_cod_database_code               7706844
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Y O C N H'
_chemical_oxdiff_usercomment     'acid ligand + Yttrium'
_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.a Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C010(H010),
 C012(H012), C013(H013), C015(H015), C018(H018), C01A(H01A), C01B(H01B),
 C01C(H01C), C01F(H01F), C01J(H01J), C01S(H01X), C01U(H01Z)
2.b Idealised Me refined as rotating group:
 C01G(H01D,H01E,H01G), C01K(H01H,H01I,H01K), C01L(H01L,H01M,H01N), C01N(H01O,
 H01P,H01Q), C01Q(H01R,H01S,H01T), C01R(H01U,H01V,H01W), C01T(H01Y,H,HA),
 C01V(H01,HB,HC), C01W(H0AA,HD,HE), C01X(H1AA,HF,HG), C01Y(H2AA,HH,HI),
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I), C024(H02J,
 H02K,H02L), C025(H02M,H02N,H02O), C026(H02P,H02Q,H02R), C027(H02S,H02T,H02U),
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              86266
_shelx_hkl_checksum              44425
_olex2_submission_special_instructions 'No special instructions were received'