Tridentate benzimidazole-pyridine-tetrazolates as sensitizers of europium luminescence.
Shavaleev, Nail M.; Eliseeva, Svetlana V.; Scopelliti, Rosario; Bünzli, Jean-Claude G; Inorganic chemistry 53 (2014) 5171–5178; doi:10.1021/ic500267b

data_4338370
_publ_section_title
;
 Tridentate benzimidazole-pyridine-tetrazolates as sensitizers of europium
 luminescence.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5171
_journal_page_last               5178
_journal_paper_doi               10.1021/ic500267b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C42 H30 Eu N21, 9/4(C2 H6 O)'
_chemical_formula_sum            'C46.5 H43.5 Eu N21 O2.25'
_chemical_formula_weight         1084.48
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_cell_angle_gamma                95.996(6)
_cell_formula_units_Z            4
_cell_length_a                   11.6487(8)
_cell_length_b                   18.3199(12)
_cell_length_c                   21.8276(13)
_cell_measurement_reflns_used    7980
_cell_measurement_temperature    140(2)
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_cell_measurement_theta_min      2.7328
_cell_volume                     4604.7(5)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_diffrn_measurement_method       'phi and omega 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  0.1161
_diffrn_reflns_av_sigmaI/netI    0.2255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34652
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95075
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) 
(compiled May  6 2009,17:20:42) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2202
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         17998
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0883
_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^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                9503
_reflns_number_total             17998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500267b_si_002.cif
_cod_data_source_block           ns76
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338369--4338370.cif.
;
_cod_original_formula_sum        'C46.50 H43.50 Eu N21 O2.25'
_cod_database_code               4338370