A heterometallic [LnLn’Ln] lanthanide complex as a qubit with embedded quantum error correction
Macaluso, Emilio; Rubin, Marcos; Aguilà, David; Chiesa, Alessandro; Barrios, Leoní Alejandra; Martínez, Jesús Ignacio; Alonso, Pablo Javier; Roubeau, Olivier; Luis, Fernando; Aromi, Guillem; Carretta, Stefano; Chemical Science  (2020) –; doi:10.1039/D0SC03107K

data_1558889
_publ_section_title
;
 A heterometallic [LnLn&#x2019;Ln] lanthanide complex as a qubit with
 embedded quantum error correction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03107K
_journal_year                    2020
_chemical_formula_moiety         'C105 H69 Er2 La N5 O18, 11(C5 H5 N), N O3'
_chemical_formula_sum            'C160 H124 Er2 La N17 O21'
_chemical_formula_weight         3094.18
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.404(6)
_cell_angle_beta                 108.158(5)
_cell_angle_gamma                91.610(6)
_cell_formula_units_Z            2
_cell_length_a                   16.218(2)
_cell_length_b                   19.459(3)
_cell_length_c                   23.331(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.29
_cell_volume                     6572.8(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker)'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'SAINT V8.38A (Bruker)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_number            11510
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        23.150
_diffrn_reflns_theta_max         23.150
_diffrn_reflns_theta_min         1.760
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS - Bruker AXS - 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.446
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1468
_refine_ls_number_reflns         11510
_refine_ls_number_restraints     2278
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1780P)^2^+79.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.3049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7053
_reflns_number_total             11510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03107k2.cif
_cod_data_source_block           ErLaEr_MM008
_cod_database_code               1558889
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              434
_shelx_fab_checksum              66531