An Octadentate Luminescent Eu(III) 1,2-HOPO Chelate with Potent Aqueous Stability
Moore, Evan G.; Jocher, Christoph J.; Xu, Jide; Werner, Eric J.; Raymond, Kenneth N.; Inorganic Chemistry 46 (2007) 5468–5470; doi:10.1021/ic700364t

data_4333252
_publ_section_title
;
 An Octadentate Luminescent Eu(III) 1,2-HOPO Chelate with Potent Aqueous
 Stability
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5468
_journal_page_last               5470
_journal_paper_doi               10.1021/ic700364t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C34 H38 Eu K N10 O13, O'
_chemical_formula_sum            'C34 H38 Eu K N10 O14'
_chemical_formula_weight         1001.80
_chemical_name_common            Eu-bis-5LINMe-1,2-HOPO
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.325(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.493(4)
_cell_length_b                   11.612(2)
_cell_length_c                   18.319(4)
_cell_measurement_reflns_used    3296
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      3.40
_cell_volume                     3936.3(14)
_computing_cell_refinement       'SAINT V7.07B (Bruker)'
_computing_data_collection       'SMART V5.059 (Bruker)'
_computing_data_reduction        'SAINT V7.07B (Bruker)'
_computing_molecular_graphics    'ortep (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELLXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      109(2)
_diffrn_detector_area_resol_mean 83.23
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       \w-scan
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18656
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                4811
_reflns_number_total             7483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700364tsup1.cif
_cod_data_source_block           eu5lin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3936.2(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4333252