Aryl-Bridged 1-Hydroxypyridin-2-one: Sensitizer Ligands for Eu(III)
Anthony D'Aléo; Jide Xu; Evan G. Moore; Christoph J. Jocher; Kenneth N. Raymond; Inorganic Chemistry 47 (2008) 6109–6111; doi:10.1021/ic8003189

data_4305326
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_name        'Kenneth N. Raymond'
_publ_section_title
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Aryl-Bridged 1-Hydroxypyridin-2-one: Sensitizer Ligands for Eu(III)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6109
_journal_page_last               6111
_journal_paper_doi               10.1021/ic8003189
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C36 H24 N8 O10 Eu, C4 H12 N, 5.6(H2 O)'
_chemical_formula_sum            'C40 H47.2 Eu N9 O15.6'
_chemical_formula_weight         1055.63
_chemical_melting_point          ?
_chemical_name_common            'Europium bis(o-phen-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                109.74(3)
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                97.58(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7004(17)
_cell_length_b                   15.211(3)
_cell_length_c                   18.091(4)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      23.516
_cell_measurement_theta_min      2.382
_cell_volume                     2214.5(9)
_computing_cell_refinement       'SAINT V 6.22'
_computing_data_collection       'SMART V.5.618'
_computing_data_reduction        'SAINT V.6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      139(2)
_diffrn_detector_area_resol_mean '8.366 mm^-1^'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Brucker 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14134
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         8619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                7209
_reflns_number_total             8619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003189-file005_1.cif
_cod_data_source_block           euph12h
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_original_cell_volume        2214.4(8)
_cod_original_formula_sum        'C40 H47.20 Eu N9 O15.60'
_cod_database_code               4305326