Correlation between structural data and spectroscopic studies of a new β-diketonate complex with trivalent europium and gadolinium
Monteiro, Jorge H. S. K.; Adati, Renata D.; Davolos, Marian R.; Vicenti, Juliano R. M.; Burrow, Robert A.; New Journal of Chemistry 35 (2011) 1234–; doi:10.1039/c0nj00831a

data_7052641
_publ_section_title
;
 Correlation between structural data and spectroscopic studies of a new
 \b-diketonate complex with trivalent europium and gadolinium
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1234
_journal_paper_doi               10.1039/c0nj00831a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C78 H78 Eu O10 P'
_chemical_formula_sum            'C78 H78 Eu O10 P'
_chemical_formula_weight         1358.33
_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_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                96.589(2)
_cell_angle_beta                 103.689(2)
_cell_angle_gamma                103.835(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7980(7)
_cell_length_b                   13.1163(7)
_cell_length_c                   21.6536(12)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      30.4069
_cell_measurement_theta_min      2.6606
_cell_volume                     3372.1(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2009, 11, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67448
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.872
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         20518
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.9651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                17569
_reflns_number_total             20518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00831a.txt
_cod_data_source_block           RB_UNESP_MD_Eutppo
_cod_database_code               7052641