Unparalleled selectivity and electronic structure of heterometallic [LnLn’Ln] molecules as 3-qubit quantum gates
Aromi, Guillem; Maniaki, Diamantoula; Garay-Ruiz, Diego; Barrios, Leoní A.; Aguilà, David; Reta, Daniel; Roubeau, Olivier; Bo, Carles; Tuna, Floriana; Martins, Daniel O. T. A.; Chemical Science  (2022) –; doi:10.1039/D2SC00436D

data_1566795
_publ_section_title
;
 Unparalleled selectivity and electronic structure of heterometallic
 [LnLn&#x2019;Ln] molecules as 3-qubit quantum gates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00436D
_journal_year                    2022
_chemical_formula_moiety         'C105 H69 Er2 N5 O18 Pr, 10(C5 H5 N), N O3'
_chemical_formula_sum            'C155 H119 Er2 N16 O21 Pr'
_chemical_formula_weight         3017.09
_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
;
2022-01-17 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                108.6690(10)
_cell_angle_beta                 108.3210(10)
_cell_angle_gamma                92.1120(10)
_cell_formula_units_Z            2
_cell_length_a                   16.36360(10)
_cell_length_b                   19.52240(10)
_cell_length_c                   23.38730(10)
_cell_measurement_reflns_used    33511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      0.99
_cell_volume                     6640.37(9)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.13-g10ecfbb15-release'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.13-g10ecfbb15-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.902-gffa11588-dials-1.14 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       '\w rotation at various \k'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.745
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            112620
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         33.364
_diffrn_reflns_theta_min         1.143
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.958706658937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CCP4 7.0.078: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             3034
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method layering
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.749
_refine_diff_density_min         -2.688
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1709
_refine_ls_number_reflns         35526
_refine_ls_number_restraints     405
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1240P)^2^+0.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28781
_reflns_number_total             35526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00436d2.cif
_cod_data_source_block           md63
_cod_original_cell_volume        6640.37(8)
_cod_database_code               1566795
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              3847
_shelx_hkl_checksum              60016
_shelx_fab_checksum              62586