Crystal structure and optical properties of a two-sited Eu^III^ compound: an Eu^III^ ion coordinated by two [Eu^III^(DOTA)]^{-^} complexes (DOTA is 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate)
Thomsen, Maria Storm; Madsen, Anders Ø.; Sørensen, Thomas Just; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621005647

data_2022391
_publ_section_title
;
 Crystal structure and optical properties of a two-sited Eu^III^ compound:
 an Eu^III^ ion coordinated by two [Eu^III^(DOTA)]^{-^} complexes (DOTA is
 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate)
;
_journal_coeditor_code           YD3018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621005647
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
;
Na [Eu O5 (O H) (H2 O)2] [Eu (C16 H24 N4 O8) (H2 O)]2 Cl, xH2 O1
;
_chemical_formula_moiety
;
C32 H55 Eu3 N8 O21, Cl, H4 Na O2, 2.101(O), 4(H2 O),
H1.63 O0.505, H O0.25, H2 O2
;
_chemical_formula_sum            'C32 H72.64 Cl Eu3 N8 Na O32.04'
_chemical_formula_weight         1596.65
_chemical_name_systematic
;
Poly[sodium [tetraaquahydroxidopentaoxido\
bis(\m-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetraacetato)trieuropium(III)]
chloride hydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
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_cell_length_b                   16.937(3)
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_cell_measurement_reflns_used    5559
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.087
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_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
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APEX2 (Bruker, 2009)
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SAINT (Bruker, 2009)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009), <i>CELL_NOW</i> (Sheldrick,
2008)
and <i>TWINABS</i> (Sheldrick, 2012)
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_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
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_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.598
_diffrn_source_current           1.0
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_diffrn_source_voltage           50.0
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2012)
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       plate
_exptl_crystal_F_000             1587
_exptl_crystal_size_max          1.198
_exptl_crystal_size_mid          0.711
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.468
_refine_diff_density_min         -1.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9966
_refine_ls_number_restraints     907
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+70.0229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                8308
_reflns_number_total             9966
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_cell_volume        2674.9(9)
_cod_database_code               2022391
_shelx_estimated_absorpt_t_min   0.098
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_shelx_hkl_checksum              12817
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_cod_database_fobs_code 2022391