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_4122685
_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 H32 Ce0.70 N5 O19 Y1.30, 5(C5 H5 N)'
_chemical_formula_sum            'C75 H57 Ce0.7 N10 O19 Y1.3'
_chemical_formula_weight         1615.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.535(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4500(10)
_cell_length_b                   15.867(2)
_cell_length_c                   35.483(3)
_cell_measurement_reflns_used    1785
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.59
_cell_volume                     7618.5(13)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.19
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_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  0.2088
_diffrn_reflns_av_sigmaI/netI    0.1894
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35009
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3281
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                4105
_reflns_number_total             7964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507809w_si_005.cif
_cod_data_source_block           da253
_cod_depositor_comments
'Adding full bibliography for 4122684--4122688.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C75 H57 Ce0.70 N10 O19 Y1.30'
_cod_database_code               4122685