Aryl Bridged 1-Hydroxypyridin-2-one: Effect of the Bridge on the Eu(III) Sensitization Process
Anthony D'Aléo; Evan G. Moore; Géza Szigethy; Jide Xu; Kenneth N. Raymond; Inorganic Chemistry 48 (2009) 9316–9324; doi:10.1021/ic901161z

data_4303281
_publ_section_title
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Aryl Bridged 1-Hydroxypyridin-2-one: Effect of the Bridge on the Eu(III)
Sensitization Process
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9316
_journal_page_last               9324
_journal_paper_doi               10.1021/ic901161z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'2(C40 H32 Eu N8 O12), 2(C4 H10 O), 2.25(H2 O), 2(C2 H8 N), C H4 O'
_chemical_formula_sum            'C93 H108.5 Eu2 N18 O29.25'
_chemical_formula_weight         2250.4
_chemical_melting_point          ?
_chemical_name_common
'Europium bis-(o-xylene-bis-1,2-HOPO) complex'
_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                110.1630(10)
_cell_angle_beta                 91.8410(10)
_cell_angle_gamma                95.5010(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2472(8)
_cell_length_b                   18.5015(12)
_cell_length_c                   23.0853(15)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      24.416
_cell_measurement_theta_min      2.360
_cell_volume                     4875.8(6)
_computing_cell_refinement       'Bruker SAINT v. 7.07'
_computing_data_collection       'Bruker SMART v. 5.631'
_computing_data_reduction        'Bruker SAINT v. 7.07'
_computing_molecular_graphics    'ORTEP-3 v. 1.08'
_computing_publication_material  'ORTEP-3 v. 1.08'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      166(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX I'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31554
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         0.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.7914
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2305
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         19250
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                13641
_reflns_number_total             19250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901161z_si_002.cif
_cod_data_source_block           eudiph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        4875.8(5)
_cod_database_code               4303281