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_1558888
_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 Ce Er2 N5 O18, 11(C5 H5 N), N O3'
_chemical_formula_sum            'C160 H124 Ce Lu2 N17 O21'
_chemical_formula_weight         3110.81
_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-2017/1
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.507(5)
_cell_angle_beta                 108.814(5)
_cell_angle_gamma                92.156(5)
_cell_formula_units_Z            2
_cell_length_a                   16.4547(15)
_cell_length_b                   19.5818(18)
_cell_length_c                   23.333(2)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.48
_cell_volume                     6665.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103829
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        26.370
_diffrn_reflns_theta_max         26.671
_diffrn_reflns_theta_min         1.945
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             3142
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1774
_refine_ls_number_reflns         27409
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0610P)^2^+24.1421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19785
_reflns_number_total             27409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03107k2.cif
_cod_data_source_block           LuCeLu_1534_LB1060
_cod_original_cell_volume        6666.0(11)
_cod_database_code               1558888
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.778
_shelx_res_checksum              83357