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_7054587
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.0429(7)
_cell_length_c                   22.7907(8)
_cell_measurement_reflns_used    7924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4820
_cell_measurement_theta_min      2.3901
_cell_volume                     4571.3(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)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82332
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.662
_diffrn_reflns_theta_min         2.103
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.712
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)
_exptl_crystal_colour            pink
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+1.7438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6972
_reflns_number_total             8649
_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               7054587
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20100