4,5-Diaza-9,9′-spirobifluorene functionalized europium complex with efficient photo- and electro-luminescent properties
Wang, Shimin; Zhang, Jiyuan; Hou, Yanhui; Du, Chenxia; Wu, Yangjie; Journal of Materials Chemistry 21 (2011) 7559–; doi:10.1039/c1jm10480b

data_7206063
_publ_section_title
;
 4,5-Diaza-9,9&#x2032;-spirobifluorene functionalized europium complex
 with efficient photo- and electro-luminescent properties
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7559
_journal_paper_doi               10.1039/c1jm10480b
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C68 H47 Eu N2 O6'
_chemical_formula_sum            'C68 H47 Eu N2 O6'
_chemical_formula_weight         1140.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Dec 22 22:42:57 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9453(3)
_cell_length_b                   19.2725(4)
_cell_length_c                   24.4221(5)
_cell_measurement_reflns_used    11397
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3104
_cell_measurement_theta_min      2.8952
_cell_volume                     5523.2(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega 4.00 49.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 -77.0000 -30.0000 45

2 omega -22.00 24.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 -77.0000 -60.0000 46

3 omega -3.00 90.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 37.0000 120.0000 93

4 omega 51.00 84.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 37.0000 -120.0000 33

5 omega -51.00 -23.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 -77.0000 -30.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0430971000
_diffrn_orient_matrix_UB_12      -0.0165474000
_diffrn_orient_matrix_UB_13      0.0088915000
_diffrn_orient_matrix_UB_21      -0.0066905000
_diffrn_orient_matrix_UB_22      0.0257035000
_diffrn_orient_matrix_UB_23      0.0241555000
_diffrn_orient_matrix_UB_31      -0.0263444000
_diffrn_orient_matrix_UB_32      0.0205553000
_diffrn_orient_matrix_UB_33      -0.0230584000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25897
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.3104
_diffrn_reflns_theta_min         2.8952
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         11227
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                8831
_reflns_number_total             11227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm10480b.txt
_cod_data_source_block           w1
_cod_database_code               7206063
_chemical_oxdiff_formula         'C40 H40 N4 O6 Eu1'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32