Effect of the capping ligand on luminescent erbium(iii) β-diketonate single-ion magnets.
Silva, M. Ramos; Martín-Ramos, P; Coutinho, J. T.; Pereira, L. C. J.; Martín-Gil, J; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6752–6761; doi:10.1039/c4dt00168k

data_7029661
_publ_section_title
;
 Effect of the capping ligand on luminescent erbium(iii) \b-diketonate
 single-ion magnets.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6752
_journal_page_last               6761
_journal_paper_doi               10.1039/c4dt00168k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C42 H43 Er N2 O6'
_chemical_formula_weight         839.04
_chemical_name_systematic
; 
tris(2,4-hexanedionate)
mono(bathophenanthroline)erbium(III)
;
_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                102.863(3)
_cell_angle_beta                 94.026(3)
_cell_angle_gamma                107.715(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9780(7)
_cell_length_b                   12.4180(7)
_cell_length_c                   13.9870(8)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.45
_cell_volume                     1910.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.2123
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.722
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.3442
_reflns_number_gt                4685
_reflns_number_total             11179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00168k2.cif
_cod_data_source_block           jmg154hb
_cod_original_cell_volume        1910.64(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029661