Dinuclear lanthanide‒lithium complexes based on fluorinated β-diketonate with acetal group: magnetism and effect of crystal packing on mechanoluminescence
Bazhin, Denis N.; Kudyakova, Yulia S.; Bogomyakov, Artem S.; Slepukhin, Pavel A.; Kim, Grigory A.; Burgart, Yanina V.; Saloutin, Victor I.; Inorganic Chemistry Frontiers 6 (2019) 40–; doi:10.1039/C8QI00772A

data_4349905
_publ_section_title
;
 Dinuclear lanthanide--lithium complexes based on fluorinated
 \b-diketonate with acetal group: magnetism and effect of crystal packing
 on mechanoluminescence
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              40
_journal_paper_doi               10.1039/C8QI00772A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C32 H42 Eu F12 Li O17'
_chemical_formula_sum            'C32 H42 Eu F12 Li O17'
_chemical_formula_weight         1085.56
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-09
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2018-07-12 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.358(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0562(4)
_cell_length_b                   12.0115(4)
_cell_length_c                   22.3205(6)
_cell_measurement_reflns_used    8486
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.5710
_cell_measurement_theta_min      2.5150
_cell_volume                     4559.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.8685
_diffrn_measurement_details
;
  1 omega  -17.00   19.00   1.0000   13.5300
omega____ theta____ kappa____ phi______ frames
    -      -20.7924  -99.0000  -90.0000 36

  2 omega  -42.00   24.00   1.0000   13.5300
omega____ theta____ kappa____ phi______ frames
    -      -20.7924   57.0000  -90.0000 66

  3 omega   36.00   69.00   1.0000   13.5300
omega____ theta____ kappa____ phi______ frames
    -       23.4487    0.0000 -120.0000 33

  4 omega  -16.00   10.00   1.0000   13.5300
omega____ theta____ kappa____ phi______ frames
    -       23.4487    0.0000 -120.0000 26

  5 omega  -50.00  -17.00   1.0000   13.5300
omega____ theta____ kappa____ phi______ frames
    -       23.4487    0.0000 -120.0000 33

  6 omega  -23.00   58.00   1.0000   13.5300
omega____ theta____ kappa____ phi______ frames
    -       23.4487  -99.0000   60.0000 81
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0036334000
_diffrn_orient_matrix_UB_12      0.0576662000
_diffrn_orient_matrix_UB_13      0.0064336000
_diffrn_orient_matrix_UB_21      -0.0365964000
_diffrn_orient_matrix_UB_22      0.0099376000
_diffrn_orient_matrix_UB_23      -0.0164005000
_diffrn_orient_matrix_UB_31      -0.0197019000
_diffrn_orient_matrix_UB_32      -0.0078727000
_diffrn_orient_matrix_UB_33      0.0265489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.97
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12583
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                9490
_reflns_number_total             12583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qi00772a5.cif
_cod_data_source_block           exp_1001
_cod_database_code               4349905
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22