An efficient route for design of luminescent composite materials based on polyethylene containing europium dibenzoylmethanate
Roitershtein, Dmitrii M.; Puntus, Lada N.; Lyssenko, Konstantin A.; Taidakov, Ilya V.; Varaksina, Evgenia; Minyaev, Mikhail M.; Gerasin, Viktor Anatol'evich; Guseva, Maria A.; Vinogradov, Alexey V.; Savchenko, Maria S.; Nifant'ev, Ilya E.; New J. Chem. 41 (2017) 13663–13672; doi:10.1039/C7NJ03055J

data_7056664
_publ_section_title
;
 An efficient route for design of luminescent composite materials based on
 polyethylene containing europium dibenzoylmethanate
;
_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13663
_journal_page_last               13672
_journal_paper_doi               10.1039/C7NJ03055J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C15 H34 N, I'
_chemical_formula_sum            'C15 H34 I N'
_chemical_formula_weight         355.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-05 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.012(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7367(6)
_cell_length_b                   7.4012(8)
_cell_length_c                   21.041(2)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     893.23(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.994
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.949
_exptl_transmission_factor_min   0.536
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0310P)^2^+0.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4266
_reflns_number_total             4748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7nj03055j2.cif
_cod_data_source_block           c21_c
_cod_original_cell_volume        893.25(17)
_cod_database_code               7056664
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2014/6
_shelx_res_checksum              11204