Experimental and theoretical evidence that electrostatics governs easy-axis orientation in DyIII-based molecular chains
Julie Jung; Francois Le Natur; Olivier Cador; Fabrice Pointillart; Guillaume Calvez; Carole Daiguebonne; Olivier Guillou; Thierry Guizouarn; Boris Le Guennic; Kevin Bernot; Chem.Commun. 50 (2014) 13346–; doi:10.1039/C4cc05062B

data_7115845
_publ_section_title
;
 Experimental and theoretical evidence that electrostatics governs
 easy-axis orientation in DyIII-based molecular chains
;
_journal_name_full               Chem.Commun.
_journal_page_first              13346
_journal_paper_doi               10.1039/C4cc05062B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C23 H21 Dy O8'
_chemical_formula_sum            'C23 H21 Dy O8'
_chemical_formula_weight         587.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.430(2)
_cell_angle_beta                 104.581(3)
_cell_angle_gamma                97.247(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6458(2)
_cell_length_b                   10.0989(3)
_cell_length_c                   12.4871(4)
_cell_measurement_reflns_used    12026
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1157.65(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15495
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             578.00
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0692P)^2^+2.0398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                4665
_reflns_number_total             5308
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4cc05062b2.cif
_cod_data_source_block           import
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23 H21 Dy1 O8'
_cod_database_code               7115845