Encapsulating a Ternary Europium Complex in a Silica/Polymer Hybrid Matrix for High Performance Luminescence Application
Huang, Xiaoguang; Wang, Qin; Yan, Xuhuan; Xu, Jun; Liu, Weisheng; Wang, Qing; Tang, Yu; The Journal of Physical Chemistry C 115 (2011) 2332–; doi:10.1021/jp109644j

data_1501668
_publ_section_title
;
 Encapsulating a Ternary Europium Complex in a Silica/Polymer Hybrid
 Matrix for High Performance Luminescence Application
;
_journal_issue                   5
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              2332
_journal_paper_doi               10.1021/jp109644j
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C42 H48 Cl Eu N2 O11'
_chemical_formula_weight         944.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                110.1150(10)
_cell_angle_beta                 106.6190(10)
_cell_angle_gamma                90.1280(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1445(5)
_cell_length_b                   13.1978(6)
_cell_length_c                   14.8062(7)
_cell_measurement_reflns_used    7794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.63
_cell_volume                     2121.92(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11072
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00042(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.7299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                7044
_reflns_number_total             7766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp109644j_si_002.cif
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2121.92(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501668