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_4336796
_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         'C112 H88 Eu4.5 O29'
_chemical_formula_sum            'C112 H88 Eu4.5 O29'
_chemical_formula_weight         2581.64
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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  Olex2 1.1
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_cell_length_b                   28.5350(4)
_cell_length_c                   36.3189(6)
_cell_measurement_reflns_used    29652
_cell_measurement_temperature    291(2)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
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;
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;
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, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
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_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
  1 omega  -32.00    7.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323   39.0000   37.0000 78

  2 omega  -28.00   -3.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -39.0000  142.0000 50

  3 omega   36.00   63.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   77.0000 -150.0000 54

  4 omega   -7.00   89.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   77.0000 -180.0000 192

  5 omega  -49.00   47.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -77.0000   60.0000 192
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0029498000
_diffrn_orient_matrix_UB_12      -0.0223023000
_diffrn_orient_matrix_UB_13      -0.0077180000
_diffrn_orient_matrix_UB_21      0.0203946000
_diffrn_orient_matrix_UB_22      0.0088867000
_diffrn_orient_matrix_UB_23      -0.0064165000
_diffrn_orient_matrix_UB_31      0.0178383000
_diffrn_orient_matrix_UB_32      -0.0064664000
_diffrn_orient_matrix_UB_33      0.0177982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            68745
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70112
_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_density_diffrn    1.272
_exptl_crystal_F_000             10204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         26710
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                20096
_reflns_number_total             26710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401191e_si_003.cif
_cod_data_source_block           eu2
_cod_original_cell_volume        26963.8(7)
_cod_original_formula_sum        'C112 H88 Eu4.50 O29'
_cod_database_code               4336796
_chemical_oxdiff_formula         C120H120O60Eu4.5
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32