Hierarchical lanthanide-based self-assembly complexes that undergo reversible luminescent response to both temperature changes and chemical reactions within competitive media.
Gorai, Tumpa; Lovitt, June I.; Twamley, Brendan; Luis, Ena T.; Gunnlaugsson, Thorfinnur; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10022–10029; doi:10.1039/d5dt00831j

data_7718782
_publ_section_title
;
 Hierarchical lanthanide-based self-assembly complexes that undergo
 reversible luminescent response to both temperature changes and chemical
 reactions within competitive media.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10022
_journal_page_last               10029
_journal_paper_doi               10.1039/d5dt00831j
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'2(C46.5 H40.5 Eu0.5 N4.5 O4.5), 3(Cl O4), 10[CH4O]'
_chemical_formula_sum            'C103 H121 Cl3 Eu N9 O31'
_chemical_formula_weight         2239.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-20
_audit_creation_method
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-21 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.9907(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1792(5)
_cell_length_b                   36.1412(14)
_cell_length_c                   22.3025(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.11
_cell_measurement_theta_min      3.15
_cell_volume                     10623.0(7)
_computing_cell_refinement       'SAINT v8.41B (Bruker, 2016)'
_computing_data_collection       'APEX 6 (Bruker, 2024)'
_computing_data_reduction        'SAINT v8.41B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL v2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT v2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'APEX2 Duo (Bruker AXS, Karlsruhe, Germany)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.578
_diffrn_reflns_theta_min         1.981
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.02979
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           49.65
_exptl_absorpt_coefficient_mu    5.612
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause, 2015) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.7456.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
'Refined using extra components on the TWIN instruction.'
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         19420
_refine_ls_number_restraints     2842
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1258P)^2^+7.2451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12883
_reflns_number_total             19420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00831j2.cif
_cod_data_source_block           tcd1909c2
_cod_depositor_comments
'Adding full bibliography for 7718781--7718783.cif.'
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7718782
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.688
_diffrn_measurement_ambient_temperature_device_make
'Cobra (Oxford Cryosystems Ltd, Oxford, UK)'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.522(12)
 0.485(7) 0.004(7) -0.011(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O99-C98 = O64-C61
 1.35 with sigma of 0.02
 C28A-C26A = C28B-C26A
 1.44 with sigma of 0.02
 C28B-C26B = C26A-C28A
 1.44 with sigma of 0.02
 C27B-C26B = C27A-C26A
 1.54 with sigma of 0.02
 N25-C26A = N25-C26B
 1.52 with sigma of 0.02
 C85A-C83 = C85B-C83
 1.5 with sigma of 0.02
 N67-C68
 1.5 with sigma of 0.02
 C47-C46
 1.54 with sigma of 0.02
 C43-C39
 1.4 with sigma of 0.02
 N102-C103
 1.4 with sigma of 0.02
 C84-C83
 1.54 with sigma of 0.02
 C80-C59 = C65-C63
 1.52 with sigma of 0.02
 H46-H56
 2.2 with sigma of 0.04
 H68-H78
 2.2 with sigma of 0.04
 N67-C65 \\sim N82-C80
 with sigma of 0.02
 C80-C59 \\sim C65-C63
 with sigma of 0.02
 C8-C6 \\sim C23-C2
 with sigma of 0.02
 C84-C83 \\sim C69-C68
 with sigma of 0.02
 C47-C46 \\sim C12-C11
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Eu2 \\sim N58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim O64 \\sim
C65 \\sim O66 \\sim N67 \\sim C68 \\sim C69 \\sim C78 \\sim C77 \\sim C76 \\sim
C75 \\sim C74 \\sim C79 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C80 \\sim
O81 \\sim N82 \\sim C83 \\sim C84 \\sim N95 \\sim C96 \\sim C97 \\sim C98 \\sim
O99 \\sim C100 \\sim O101 \\sim N102 \\sim C103 \\sim C113 \\sim C112 \\sim
C111 \\sim C110 \\sim C109 \\sim C114 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C90B \\sim C91B \\sim C92B \\sim C93B \\sim C94B \\sim C89B \\sim
C88B \\sim C87B \\sim C86B \\sim C85B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Cl4 \\sim O16 \\sim O17 \\sim O18 \\sim O19: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O13A \\sim O13 \\sim O14 \\sim O15A \\sim O15 \\sim O12 \\sim O12A \\sim O14A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Eu1 \\sim N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim O7 \\sim C8
\\sim O9 \\sim N10 \\sim C11 \\sim C12 \\sim C21 \\sim C20 \\sim C19 \\sim C18
\\sim C17 \\sim C22 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C23 \\sim O24
\\sim N25 \\sim N38 \\sim C39 \\sim C40 \\sim C41 \\sim O42 \\sim C43 \\sim O44
\\sim N45 \\sim C46 \\sim C47 \\sim C56 \\sim C55 \\sim C54 \\sim C53 \\sim C52
\\sim C57 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C26A \\sim C27A \\sim
C36B \\sim C35B \\sim C34B \\sim C33B \\sim C32B \\sim C37B \\sim C28B \\sim
C29B \\sim C30B \\sim C31B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C32A \\sim C31A \\sim
C30A \\sim C29A \\sim C28A \\sim C36B \\sim C35B \\sim C34B \\sim C33B \\sim
C32B \\sim C37B \\sim C28B \\sim C29B \\sim C30B \\sim C31B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C26A \\sim C27A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim
C32A \\sim C31A \\sim C30A \\sim C29A \\sim C28A \\sim C26B \\sim C27B \\sim
C36B \\sim C35B \\sim C34B \\sim C33B \\sim C32B \\sim C37B \\sim C28B \\sim
C29B \\sim C30B \\sim C31B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C90B \\sim C91B \\sim C92B \\sim C93B \\sim C94B \\sim C89B \\sim C88B \\sim
C87B \\sim C86B \\sim C85B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl2 \\sim O5 \\sim O6 \\sim O10 \\sim O11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C90A \\sim C91A \\sim C92A \\sim C93A \\sim C94A \\sim C89A \\sim C88A \\sim
C87A \\sim C86A \\sim C85A \\sim C90B \\sim C91B \\sim C92B \\sim C93B \\sim
C94B \\sim C89B \\sim C88B \\sim C87B \\sim C86B \\sim C85B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C100 \\sim N102 \\sim C103 \\sim C104 \\sim C113 \\sim C112 \\sim C111 \\sim
C110 \\sim C109 \\sim C114 \\sim C105 \\sim C106 \\sim C107 \\sim C108: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O6 \\sim O5A \\sim O10 \\sim O11 \\sim O11A \\sim O6A \\sim O5 \\sim O10A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O12A) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(Cl3A) \\sim Ueq,
Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq, Uanis(O15A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(O16) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(Cl3A) = Uanis(Cl3)
Uanis(O14A) = Uanis(O12A)
Uanis(C27B) = Uanis(C27A)
Uanis(C104) = Uanis(C103)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(Cl1) = Uanis(Cl1)
Uanis(O14) = Uanis(O13) = Uanis(O12) = Uanis(O13A) = Uanis(O15)
Uanis(O10A) = Uanis(O10)
5. Rigid body (RIGU) restrains
 Eu1, N1, C2, C3, C4, C5, C6, O7, C8, O9, N10, C11, C12, C21, C20, C19, C18,
 C17, C22, C13, C14, C15, C16, C23, O24, N25, N38, C39, C40, C41, O42, C43, O44,
  N45, C46, C47, C56, C55, C54, C53, C52, C57, C48, C49, C50, C51, C26A, C27A,
 C36B, C35B, C34B, C33B, C32B, C37B, C28B, C29B, C30B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Eu2, N58, C59, C60, C61, C62, C63, O64, C65, O66, N67, C68, C69, C78, C77,
 C76, C75, C74, C79, C70, C71, C72, C73, C80, O81, N82, C83, C84, N95, C96, C97,
  C98, O99, C100, O101, N102, C103, C113, C112, C111, C110, C109, C114, C105,
 C106, C107, C108, C90B, C91B, C92B, C93B, C94B, C89B, C88B, C87B, C86B, C85B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, O16, O17, O18, O19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C34A, C35A, C36A, C37A, C32A, C31A, C30A, C29A, C28A, C36B, C35B, C34B,
 C33B, C32B, C37B, C28B, C29B, C30B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26A, C27A, C33A, C34A, C35A, C36A, C37A, C32A, C31A, C30A, C29A, C28A, C26B,
 C27B, C36B, C35B, C34B, C33B, C32B, C37B, C28B, C29B, C30B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90B, C91B, C92B, C93B, C94B, C89B, C88B, C87B, C86B, C85B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O5, O6, O10, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C90A, C91A, C92A, C93A, C94A, C89A, C88A, C87A, C86A, C85A, C90B, C91B, C92B,
 C93B, C94B, C89B, C88B, C87B, C86B, C85B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C103, C104, C113, C112, C111, C110, C109, C114, C105, C106, C107, C108
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H25A)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=
 Sof(H33B)=Sof(C32B)=Sof(C37B)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=
 Sof(H30B)=Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(H25)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(C32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=
 Sof(C29A)=Sof(H29A)=Sof(C28A)=FVAR(1)
 Sof(H83A)=Sof(C90B)=Sof(H90B)=Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92B)=
 Sof(C93B)=Sof(H93B)=Sof(C94B)=Sof(C89B)=Sof(C88B)=Sof(H88B)=Sof(C87B)=
 Sof(H87B)=Sof(C86B)=Sof(H86B)=Sof(C85B)=1-FVAR(2)
 Sof(H83)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=
 Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(C89A)=Sof(C88A)=Sof(H88A)=Sof(C87A)=
 Sof(H87A)=Sof(C86A)=Sof(H86A)=Sof(C85A)=FVAR(2)
 Fixed Sof: H42(0.5) H99(0.5) O16(0.5) O17(0.5) O18(0.5) O19(0.5) Cl2(0.5)
 O5(0.5) O6(0.5) O10(0.5) O11(0.5) Cl3(0.75062) O12(0.75062) O13(0.75062)
 O14(0.75062) O15(0.75062) Cl1(0.5) O1(0.5) O2(0.5) O3(0.5) O4(0.5) Cl2A(0.5)
 O5A(0.5) O6A(0.5) O10A(0.5) O11A(0.5) Cl3A(0.24938) O12A(0.24938)
 O13A(0.24938) O14A(0.24938) O15A(0.24938)
7.a Riding coordinates:
 O7(H7), O42(H42), O64(H64), O99(H99)
7.b Free rotating group:
 Cl4(O16,O17,O18,O19), Cl2(O5,O6,O10,O11), Cl3(O12,O13,O14,O15), Cl1(O1,O2,O3,
 O4), Cl2A(O5A,O6A,O10A,O11A), Cl3A(O12A,O13A,O14A,O15A)
7.c Ternary CH refined with riding coordinates:
 C11(H11), C46(H46), C26A(H26A), C26B(H26B), C68(H68), C83(H83), C83(H83A),
 C103(H103)
7.d Me refined with riding coordinates:
 C47(H47A,H47B,H47C), C27A(H27A,H27B,H27C), C84(H84A,H84B,H84C)
7.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), N10(H10), C21(H21), C20(H20), C19(H19), C18(H18), C14(H14),
 C15(H15), C16(H16), N25(H25), N25(H25A), C40(H40), N45(H45), C56(H56),
 C55(H55), C54(H54), C53(H53), C49(H49), C50(H50), C51(H51), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C31A(H31A), C30A(H30A), C29A(H29A),
 C36B(H36B), C35B(H35B), C34B(H34B), C33B(H33B), C29B(H29B), C30B(H30B),
 C31B(H31B), C60(H60), C62(H62), N67(H67), C78(H78), C77(H77), C76(H76),
 C75(H75), C71(H71), C72(H72), C73(H73), N82(H82), C97(H97), N102(H102),
 C113(H113), C112(H112), C111(H111), C110(H110), C106(H106), C107(H107),
 C108(H108), C90A(H90A), C91A(H91A), C92A(H92A), C93A(H93A), C88A(H88A),
 C87A(H87A), C86A(H86A), C90B(H90B), C91B(H91B), C92B(H92B), C93B(H93B),
 C88B(H88B), C87B(H87B), C86B(H86B)
7.f Fitted hexagon refined as free rotating group:
 N1(C2,C3,C4,C5,C6)
7.g Naphthalene refined as free rotating group:
 C21(C20,C19,C18,C17,C22,C13,C14,C15,C16), C56(C55,C54,C53,C52,C57,C48,C49,C50,
 C51), C33A(C34A,C35A,C36A,C37A,C32A,C31A,C30A,C29A,C28A), C36B(C35B,C34B,C33B,
 C32B,C37B,C28B,C29B,C30B,C31B), C78(C77,C76,C75,C74,C79,C70,C71,C72,C73),
 C113(C112,C111,C110,C109,C114,C105,C106,C107,C108), C90A(C91A,C92A,C93A,C94A,
 C89A,C88A,C87A,C86A,C85A), C90B(C91B,C92B,C93B,C94B,C89B,C88B,C87B,C86B,C85B)
7.h Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C27B(H27D,H27E,H27F), C69(H69A,H69B,H69C), C104(H10A,
 H10B,H10C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 692 electrons were 
found in a volume of 2390\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
10 [CH4O] per Asymmetric Unit 
which account for 720 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'mounted in oil on a MiTeGen microloop'
_olex2_submission_original_sample_id TGGDPA-ClO4
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_res_checksum              70426
_shelx_hkl_checksum              35342
_shelx_fab_checksum              43515