Slow magnetic relaxation and photoluminescent properties of a highly coordinated erbium(iii) complex with dibenzoylmethane and 2,2′-bipyridine
Martín-Ramos, Pablo; Coutinho, Joana T.; Ramos Silva, Manuela; Pereira, Laura C. J.; Lahoz, Fernando; da Silva, Pedro S. Pereira; Lavín, Víctor; Martín-Gil, Jesús; New J. Chem. 39 (2015) 1703–; doi:10.1039/C4NJ01828A

data_7054588
_publ_section_title
;
 Slow magnetic relaxation and photoluminescent properties of a highly
 coordinated erbium(iii) complex with dibenzoylmethane and
 2,2&#x2032;-bipyridine
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1703
_journal_paper_doi               10.1039/C4NJ01828A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C55 H41 Er N2 O6'
_chemical_formula_sum            'C55 H41 Er N2 O6'
_chemical_formula_weight         993.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2014-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                73.910(2)
_cell_angle_beta                 70.046(2)
_cell_angle_gamma                68.647(2)
_cell_formula_units_Z            4
_cell_length_a                   15.2886(6)
_cell_length_b                   17.7424(7)
_cell_length_c                   20.7735(7)
_cell_measurement_reflns_used    3945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0173
_cell_measurement_theta_min      2.3710
_cell_volume                     4857.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_av_unetI/netI     0.1851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93128
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.816
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         18606
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7635
_reflns_number_total             18606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj01828a1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7054587--7054588.cif.'
_cod_database_code               7054588
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42531