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_7233510
_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         'C51 H61 Er N2 O6'
_chemical_formula_sum            'C51 H61 Er N2 O6'
_chemical_formula_weight         965.28
_chemical_name_systematic
;
Tris(2,6-dimethyl-3,5-heptanedionate)
mono(bathophenanthroline)erbium(III)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3801(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3822(4)
_cell_length_b                   15.6172(5)
_cell_length_c                   23.5197(6)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.76
_cell_volume                     5093.6(3)
_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 0.996
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            151284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         14160
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+6.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                10217
_reflns_number_total             14160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7233510