Highly Luminescent Poly(Methyl Methacrylate)-Incorporated Europium Complex Supported by a Carbazole-Based Fluorinated β-Diketonate Ligand and a 4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene Oxide Co-Ligand
D. B. Ambili Raj; Biju Francis; M. L. P. Reddy; Rachel R. Butorac; Vincent M. Lynch; Alan H. Cowley; Inorganic Chemistry 49 (2010) 9055–9063; doi:10.1021/ic1015324

data_4316685
_publ_section_title
;
 Highly Luminescent Poly(Methyl Methacrylate)-Incorporated Europium
 Complex Supported by a Carbazole-Based Fluorinated \b-Diketonate Ligand
 and a 4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene Oxide Co-Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9055
_journal_page_last               9063
_journal_paper_doi               10.1021/ic1015324
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'3 C17 H9 N O2 F5, C39 H32 O3 P2, Eu, 2 C6 H16 O4'
_chemical_formula_sum            'C96 H75 Eu F15 N3 O13 P2'
_chemical_formula_weight         1977.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.751(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4888(11)
_cell_length_b                   33.356(3)
_cell_length_c                   22.684(2)
_cell_measurement_reflns_used    53571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      2.0
_cell_volume                     8632.7(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         14791
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      2.040
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                7745
_reflns_number_total             14791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1015324_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8632.6(14)
_cod_database_code               4316685