A lanthanide-titanium (LnTi11) oxo-cluster, a potential molecule based fluorescent labelling agent and photocatalyst.
Zhang, Guang-Lin; Wang, Sheng; Hou, Jin-Le; Mo, Chong-Jiao; Que, Chen-Jie; Zhu, Qin-Yu; Dai, Jie; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17681–17686; doi:10.1039/c6dt03034c

data_7040964
_publ_section_title
;
 A lanthanide-titanium (LnTi11) oxo-cluster, a potential molecule based
 fluorescent labelling agent and photocatalyst.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17681
_journal_page_last               17686
_journal_paper_doi               10.1039/c6dt03034c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C51 H119 Eu N2 O39 Ti11'
_chemical_formula_weight         2063.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.31(3)
_cell_angle_gamma                90
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_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
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_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_number            35322
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
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_diffrn_reflns_theta_max         24.999
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_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Block
_exptl_crystal_F_000             2112
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         16112
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                8513
_reflns_number_total             16112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03034c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040963--7040965.cif.
;
_cod_original_cell_volume        4771.9(17)
_cod_database_code               7040964
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.300
_shelx_estimated_absorpt_t_max   0.742
_shelx_res_checksum              77186