Novel erbium(III) complexes with 2,6-dimethyl-3,5-heptanedione and different N,N-donor ligands for ormosil and PMMA matrices doping
P. Martin-Ramos; V. Lavin; M. Ramos Silva; I. R. Martin; F. Lahoz; P. Chamorro-Posada; J. A. Paixao; J. Martin-Gil; Journal of Materials Chemistry C 1 (2013) 5701–5710; doi:10.1039/C3TC30686K

data_7233508
_publ_section_title
;
 Novel erbium(III) complexes with 2,6-dimethyl-3,5-heptanedione and
 different N,N-donor ligands for ormosil and PMMA matrices doping
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5701
_journal_page_last               5710
_journal_paper_doi               10.1039/C3TC30686K
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C39 H52 Er N3 O8'
_chemical_formula_sum            'C39 H52 Er N3 O8'
_chemical_formula_weight         858.10
_chemical_name_systematic
;
Tris(2,6-dimethyl-3,5-heptanedionate)mono(5-nitro-
1,10-phenanthroline)erbium(III)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.044(5)
_cell_angle_beta                 79.390(5)
_cell_angle_gamma                88.249(5)
_cell_formula_units_Z            6
_cell_length_a                   13.7978(9)
_cell_length_b                   17.4765(12)
_cell_length_c                   26.1660(17)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      2.5
_cell_volume                     6155.9(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.970
_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  0.2284
_diffrn_reflns_av_sigmaI/netI    0.3227
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            120371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2634
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         23408
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2784
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                7866
_reflns_number_total             23408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233508