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_7052642
_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_sum            'C78 H78 Gd O10 P'
_chemical_formula_weight         1363.62
_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                96.576(2)
_cell_angle_beta                 103.758(2)
_cell_angle_gamma                103.779(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7974(5)
_cell_length_b                   13.1246(5)
_cell_length_c                   21.5904(8)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      20.6895
_cell_measurement_theta_min      2.1962
_cell_volume                     3364.1(2)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60076
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         20292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.5713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                15783
_reflns_number_total             20292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00831a.txt
_cod_data_source_block           RB_Gdtppo_8110
_cod_database_code               7052642