Systematic Study of the Luminescent Europium-Based Nonanuclear Clusters with Modified 2-Hydroxybenzophenone Ligands
Bin Zhang; Ting Xiao; Chunmei Liu; Qian Li; Yanyan Zhu; Mingsheng Tang; Chenxia Du; Maoping Song; Inorganic Chemistry 52 (2013) 13332–13340; doi:10.1021/ic401191e

data_4336795
_publ_section_title
;
 Systematic Study of the Luminescent Europium-Based Nonanuclear Clusters
 with Modified 2-Hydroxybenzophenone Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13332
_journal_page_last               13340
_journal_paper_doi               10.1021/ic401191e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C144 H144 Eu9 O58, 2(O), 2(C H3 O)'
_chemical_formula_sum            'C146 H150 Eu9 O62'
_chemical_formula_weight         4264.30
_chemical_name_systematic
;
 ? 
;
_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             2012-11-29
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.610(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8555(5)
_cell_length_b                   26.3764(6)
_cell_length_c                   31.4562(7)
_cell_measurement_reflns_used    21417
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3154
_cell_measurement_theta_min      2.9321
_cell_volume                     18575.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_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   38.00   75.00   0.5000   45.1400
omega____ theta____ kappa____ phi______ frames
    -       19.9448  178.0000  -30.0000 74

  2 omega   66.00   92.00   0.5000   45.1400
omega____ theta____ kappa____ phi______ frames
    -       19.9448  178.0000  120.0000 52

  3 omega  -15.00   93.00   0.5000   45.1400
omega____ theta____ kappa____ phi______ frames
    -       19.9448   19.0000   30.0000 216

  4 omega  -45.00   30.00   0.5000   45.1400
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -37.0000   30.0000 150
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0024096000
_diffrn_orient_matrix_UB_12      -0.0009860000
_diffrn_orient_matrix_UB_13      -0.0228158000
_diffrn_orient_matrix_UB_21      -0.0219527000
_diffrn_orient_matrix_UB_22      0.0193758000
_diffrn_orient_matrix_UB_23      -0.0026245000
_diffrn_orient_matrix_UB_31      0.0226877000
_diffrn_orient_matrix_UB_32      0.0186505000
_diffrn_orient_matrix_UB_33      0.0014730000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85972
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) x-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             8356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1963
_refine_ls_number_reflns         37843
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                28211
_reflns_number_total             37843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401191e_si_002.cif
_cod_data_source_block           bzeu6
_cod_original_cell_volume        18575.2(7)
_cod_database_code               4336795
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32