Structure, luminescence and magnetic properties of an erbium(iii) β-diketonate homodinuclear complex
Martín-Ramos, P.; Pereira, L. C. J.; Coutinho, J. T.; Koprowiak, F.; Bolvin, H.; Lavín, V.; Martín, I. R.; Martín-Gil, J.; Silva, M. Ramos; New J. Chem. 40 (2016) 8251–; doi:10.1039/C6NJ01598K

data_7055712
_publ_section_title
;
 Structure, luminescence and magnetic properties of an erbium(iii)
 \b-diketonate homodinuclear complex
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8251
_journal_paper_doi               10.1039/C6NJ01598K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C31 H48 Er N2 O6'
_chemical_formula_sum            'C31 H48 Er N2 O6'
_chemical_formula_weight         711.97
_chemical_name_systematic
; 
Hexa(2,4-nonanedionate)(2,2'-bipyrimidine)di-erbium(III)
;
_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
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.758(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7455(6)
_cell_length_b                   13.1161(4)
_cell_length_c                   16.7312(6)
_cell_measurement_reflns_used    7633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.60
_cell_volume                     3436.2(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 0.996
_diffrn_measured_fraction_theta_max 0.985
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.760
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6508
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+23.4432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                3975
_reflns_number_total             6508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6nj01598k2.cif
_cod_data_source_block           erbipynal_revised
_cod_depositor_comments          'Adding full bibliography for 7055712.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7055712