Heterodimetallic [LnLn'] Lanthanide Complexes: Toward a Chemical Design of Two-Qubit Molecular Spin Quantum Gates.
Aguilà, David; Barrios, Leoní A; Velasco, Verónica; Roubeau, Olivier; Repollés, Ana; Alonso, Pablo J.; Sesé, Javier; Teat, Simon J.; Luis, Fernando; Aromí, Guillem; Journal of the American Chemical Society 136 (2014) 14215–; doi:10.1021/ja507809w

data_4122684
_publ_section_title
;
 Heterodimetallic [LnLn'] Lanthanide Complexes: Toward a Chemical Design
 of Two-Qubit Molecular Spin Quantum Gates.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14215
_journal_paper_doi               10.1021/ja507809w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C50 H35 La N5 O19 Y, 3(C5 H5 N)'
_chemical_formula_sum            'C65 H50 La N8 O19 Y'
_chemical_formula_weight         1474.95
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.465(2)
_cell_length_b                   15.9220(10)
_cell_length_c                   35.520(3)
_cell_measurement_reflns_used    2766
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.60
_cell_volume                     7607.8(14)
_computing_cell_refinement       'CrysAlis171 RED, Oxford Diffraction'
_computing_data_collection       'CrysAlis171 CCD, Oxford Diffraction'
_computing_data_reduction        'CrysAlis171 RED, Oxford Diffraction'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1460
_diffrn_reflns_av_unetI/netI     0.1714
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29681
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        21.950
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_min         2.612
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK in Crysalis RED'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         9232
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1161P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4896
_reflns_number_total             9232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507809w_si_006.cif
_cod_data_source_block           da221b
_cod_depositor_comments
'Adding full bibliography for 4122684--4122688.cif.'
_cod_database_code               4122684