Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry.
Price, Amy N.; Gupta, Ankur K.; de Jong, Wibe A.; Arnold, Polly L.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00718a

data_7712811
_publ_section_title
;
 Tris(carbene)borates; alternatives to cyclopentadienyls in
 organolanthanide chemistry.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00718a
_journal_year                    2023
_chemical_formula_moiety         'C16 H32 Li O4, C18 H20 B Ce I3 N6, , C7 H8'
_chemical_formula_sum            'C41 H60 B Ce I3 Li N6 O4'
_chemical_formula_weight         1239.52
_chemical_name_systematic
'Phenyl (tetrakis-tetrahydrofuran lithium)(tris(3-methylimidazol-1-yl-2-ylidene)borate-cerium(iii) triiodide)'
_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     dual
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.164(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0280(2)
_cell_length_b                   13.4919(2)
_cell_length_c                   33.1783(6)
_cell_measurement_reflns_used    51546
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9070
_cell_measurement_theta_min      1.9340
_cell_volume                     4886.53(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -29.00  37.00   0.50    6.47    --    4.95 -96.00 -63.00  132
  2  \w    -29.00  26.00   0.50    6.47    --   -5.34 -96.00 -63.00  110
  3  \w     -8.00  46.00   0.50    6.47    --    4.95  61.00 122.40  108
  4  \w     -5.00  40.00   0.50    6.47    --    4.95  37.00 -90.00   90
  5  \w      9.00  59.00   0.50    6.47    --    4.95  57.00 -60.00  100
  6  \w    -15.00  25.00   0.50    6.47    --    4.95 -77.00-150.00   80
  7  \w     -7.00  32.00   0.50    6.47    --    4.95 -99.00 120.00   78
  8  \w     -4.00  28.00   0.50    6.47    --    4.95 -77.00-120.00   64
  9  \w     -5.00  37.00   0.50    6.47    --    4.95 -99.00  60.00   84
 10  \w      3.00  37.00   0.50    6.47    --    4.95 -99.00 150.00   68
 11  \w    -23.00   7.00   0.50    6.47    --   -5.34  77.00-180.00   60
 12  \w    -78.00  -1.00   0.50    6.47    --   -5.34 -19.00 120.00  154
 13  \w    -72.00   7.00   0.50    6.47    --   -5.34 -37.00   0.00  158
 14  \w     -7.00  26.00   0.50    6.47    --   -5.34 -99.00   0.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037067000
_diffrn_orient_matrix_UB_12      -0.0171449000
_diffrn_orient_matrix_UB_13      0.0200023000
_diffrn_orient_matrix_UB_21      -0.0643547000
_diffrn_orient_matrix_UB_22      0.0071675000
_diffrn_orient_matrix_UB_23      -0.0032934000
_diffrn_orient_matrix_UB_31      -0.0081748000
_diffrn_orient_matrix_UB_32      -0.0491680000
_diffrn_orient_matrix_UB_33      -0.0074616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            102572
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.632
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_preparation       'Powdered crude material dissolved in thf.'
_exptl_crystal_recrystallization_method
'Crystallised from a 1:1 thf to Et2O solution, with a drop of toluene'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10000
_refine_ls_number_restraints     1204
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+13.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8574
_reflns_number_total             10000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00718a2.cif
_cod_data_source_block           pla21014_ref_cut80
_cod_database_code               7712811
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CeN6O6I3C40H50Li1B1
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.460
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C41 = C36-C37 = C40-C39
 1.42 with sigma of 0.01
 C41-C40 = C39-C38 = C38-C37
 1.42 with sigma of 0.01
 O1-C21 = O1-C20 = C22-C20 = C21-C19
 2.38 with sigma of 0.04
 O3-C29 = O3-C28 = C30-C28 = C29-C27
 2.38 with sigma of 0.04
 O4-C33 = O4-C32 = C34-C32 = C33-C31
 2.38 with sigma of 0.04
 O2-C24 = O2-C25 = C23-C25 = C24-C26
 2.38 with sigma of 0.04
 C36-C40
 2.42 with sigma of 0.04
 C35-C41 = C35-C37
 2.52 with sigma of 0.04
 C40-C38 = C39-C37
 2.4 with sigma of 0.04
 C36-C38
 2.41 with sigma of 0.04
 C41-C39
 2.39 with sigma of 0.04
 C23-C24 \\sim C24-C25 \\sim C25-C26
 with sigma of 0.02
 C30-C29 \\sim C29-C28 \\sim C28-C27
 with sigma of 0.02
 O3-C29 \\sim O3-C28
 with sigma of 0.04
 O2-C24 \\sim O2-C25
 with sigma of 0.04
 O3-C30 \\sim O3-C27
 with sigma of 0.02
 C29-C27 \\sim C30-C28
 with sigma of 0.04
 O2-C23 \\sim O2-C26
 with sigma of 0.02
 C22-C21 \\sim C21-C20 \\sim C20-C19
 with sigma of 0.02
 C24-C26 \\sim C23-C25
 with sigma of 0.04
 O1-C22 \\sim O1-C19
 with sigma of 0.02
 O1-C21 \\sim O1-C20
 with sigma of 0.04
 C21-C19 \\sim C22-C20
 with sigma of 0.04
 C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 O4-C34 \\sim O4-C31
 with sigma of 0.02
 O4-C33 \\sim O4-C32
 with sigma of 0.04
 C33-C31 \\sim C34-C32
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 O2-C23 \\sim O2A-C23A
 with sigma of 0.02
 Li1-C23 \\sim Li1-C23A
 with sigma of 0.04
 Li1-C26 \\sim Li1-C26A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 O2-C24 \\sim O2A-C24A
 with sigma of 0.04
 O2-C25 \\sim O2A-C25A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 Li1-O2 \\sim Li1-O2A
 with sigma of 0.02
 C23-C26 \\sim C23A-C26A
 with sigma of 0.04
 O2-C26 \\sim O2A-C26A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C34-C31 \\sim C34A-C31A
 with sigma of 0.04
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 O4-C34 \\sim O4A-C34A
 with sigma of 0.02
 O4-C31 \\sim O4A-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 Li1-O4 \\sim Li1-O4A
 with sigma of 0.02
 Li1-C34 \\sim Li1-C34A
 with sigma of 0.04
 Li1-C31 \\sim Li1-C31A
 with sigma of 0.04
 O4-C33 \\sim O4A-C33A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 O4-C32 \\sim O4A-C32A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 Li1-C30 \\sim Li1-C30A
 with sigma of 0.04
 Li1-C27 \\sim Li1-C27A
 with sigma of 0.04
 O3-C30 \\sim O3A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 O3-C28 \\sim O3A-C28A
 with sigma of 0.04
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C30-C28 \\sim C30A-C28A
 with sigma of 0.04
 O3-C29 \\sim O3A-C29A
 with sigma of 0.04
 C30-C27 \\sim C30A-C27A
 with sigma of 0.04
 Li1-O3 \\sim Li1-O3A
 with sigma of 0.02
 O3-C27 \\sim O3A-C27A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 Li1-C22 \\sim Li1-C22A
 with sigma of 0.04
 Li1-C19 \\sim Li1-C19A
 with sigma of 0.04
 C21-C19 \\sim C21A-C19A
 with sigma of 0.04
 O1-C21 \\sim O1A-C21A
 with sigma of 0.04
 O1-C20 \\sim O1A-C20A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 Li1-O1 \\sim Li1-O1A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 O1-C22 \\sim O1A-C22A
 with sigma of 0.02
 C22-C19 \\sim C22A-C19A
 with sigma of 0.04
 O1-C19 \\sim O1A-C19A
 with sigma of 0.02
 C35-C37 \\sim C35-C41
 with sigma of 0.04
 C36-C41 \\sim C41-C40 \\sim C40-C39 \\sim C39-C38 \\sim C38-C37 \\sim C37-C36
 with sigma of 0.02
 C36-C38 \\sim C36-C40 \\sim C37-C39 \\sim C41-C37 \\sim C40-C38 \\sim C41-C39
 with sigma of 0.04
 C36-C41 \\sim C36A-C41A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C41-C40 \\sim C41A-C40A
 with sigma of 0.02
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C39-C37 \\sim C39A-C37A
 with sigma of 0.04
 C41-C39 \\sim C41A-C39A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C41-C37 \\sim C41A-C37A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
3. Restrained planarity
 C35, C36, C41, C40, C39, C38, C37
 with sigma of 0.1
 C35, C36, C41, C37, C40, C38, C39
 with sigma of 0.1
 C37A, C41A, C40A, C36A, C39A, C35A, C38A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim C22 \\sim C21 \\sim C20 \\sim C19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O3 \\sim C30 \\sim C29 \\sim C28 \\sim C27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O4 \\sim C34 \\sim C33 \\sim C32 \\sim C31: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O2 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C35 \\sim C36 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C40A \\sim C35 \\sim C36 \\sim C41 \\sim C37 \\sim C40 \\sim C41A \\sim C39A
\\sim C37A \\sim C36A \\sim C38 \\sim C39 \\sim C38A \\sim C35A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C23 \\sim Li1 \\sim O1 \\sim O4 \\sim O3 \\sim O2 \\sim O2A \\sim O4A \\sim O3A
\\sim O1A \\sim C22 \\sim C19 \\sim C34 \\sim C31 \\sim C30 \\sim C27 \\sim C26
\\sim C26A \\sim C23A \\sim C31A \\sim C34A \\sim C30A \\sim C27A \\sim C19A
\\sim C22A \\sim C21 \\sim C20 \\sim C33 \\sim C32 \\sim C29 \\sim C28 \\sim
C24 \\sim C25 \\sim C25A \\sim C24A \\sim C32A \\sim C33A \\sim C29A \\sim C28A
\\sim C20A \\sim C21A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C41) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C40A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 O2, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(O2)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
 Sof(O4A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(2)
 Sof(O4)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(2)
 Sof(O3A)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(3)
 Sof(O3)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(3)
 Sof(O1A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=
 Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=1-FVAR(4)
 Sof(O1)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(4)
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=1-FVAR(5)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(C41)=Sof(H41)=Sof(C40)=
 Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B), C19(H19A,H19B), C34(H34A,
 H34B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,H30B),
 C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B), C23(H23A,H23B), C24(H24A,H24B),
  C25(H25A,H25B), C26(H26A,H26B), C26A(H26C,H26D), C25A(H25C,H25D), C24A(H24C,
 H24D), C23A(H23C,H23D), C31A(H31C,H31D), C32A(H32C,H32D), C33A(H33C,H33D),
 C34A(H34C,H34D), C30A(H30C,H30D), C29A(H29C,H29D), C28A(H28C,H28D), C27A(H27C,
 H27D), C19A(H19C,H19D), C20A(H20C,H20D), C21A(H21C,H21D), C22A(H22C,H22D)
7.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C18(H18), C12(H12), C14(H14), C8(H8), C10(H10), C9(H9),
 C17(H17), C16(H16), C15(H15), C41(H41), C40(H40), C39(H39), C38(H38), C37(H37),
  C41A(H41A), C40A(H40A), C39A(H39A), C38A(H38A), C37A(H37A)
7.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F)
;
_shelx_res_checksum              56964
_shelx_hkl_checksum              66893
_olex2_exptl_crystal_mounting_method 'In fomblin on a loop'
_olex2_submission_original_sample_id Li[CeI3trisNHC]
_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.685