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_4122687
_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 Ce Er N5 O19, 5(C5 H5 N)'
_chemical_formula_sum            'C75 H60 Ce Er N10 O19'
_chemical_formula_weight         1712.71
_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                 112.521(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5502(3)
_cell_length_b                   15.8974(3)
_cell_length_c                   35.5552(9)
_cell_measurement_reflns_used    11726
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.62
_cell_volume                     7597.1(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  'Oxford Diffraction Excalibur'
_diffrn_measurement_method       '\p and \w 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  0.1115
_diffrn_reflns_av_sigmaI/netI    0.1601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            68980
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.078
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         12933
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                7432
_reflns_number_total             12933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507809w_si_002.cif
_cod_data_source_block           da177
_cod_depositor_comments
'Adding full bibliography for 4122684--4122688.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4122687