Synthesis, Crystal Structure, and Luminescent Properties of Novel Eu3+Heterocyclic β-Diketonate Complexes with Bidentate Nitrogen Donors
Biju, S.; Raj, D. B. Ambili; Reddy, M. L. P.; Kariuki, B. M.; Inorganic Chemistry 45 (2006) 10651–10660; doi:10.1021/ic061425a

data_4333107
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Properties of Novel
 Eu3+Heterocyclic \b-Diketonate Complexes with Bidentate Nitrogen Donors
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10651
_journal_page_last               10660
_journal_paper_doi               10.1021/ic061425a
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Eu, 3(C16 H10 N O3), 1.5(C2 H6 O), H2 O'
_chemical_formula_sum            'C51 H41 Eu N3 O11.5'
_chemical_formula_weight         1031.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.076(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6795(4)
_cell_length_b                   21.3364(7)
_cell_length_c                   16.1558(6)
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.01
_cell_measurement_theta_min      3.73
_cell_volume                     4768.8(3)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker Smart 6000 CCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30881
_diffrn_reflns_theta_full        71.01
_diffrn_reflns_theta_max         71.01
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    9.950
_exptl_absorpt_correction_T_max  0.64361
_exptl_absorpt_correction_T_min  0.12409
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                6701
_reflns_number_total             8265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061425asup1.cif
_cod_data_source_block           mlpr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C51 H41 Eu N3 O11.50'
_cod_database_code               4333107