A comparison of sensitized Ln(iii) emission using pyridine- and pyrazine-2,6-dicarboxylates.
Moore, Evan G.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5272–5279; doi:10.1039/c2dt30062a

data_7018952
_publ_section_title
;
 A comparison of sensitized Ln(iii) emission using pyridine- and
 pyrazine-2,6-dicarboxylates.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5272
_journal_page_last               5279
_journal_paper_doi               10.1039/c2dt30062a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C18 H18 Cs3 Eu N6 O18, H2 O '
_chemical_formula_sum            'C18 H20 Cs3 Eu N6 O19'
_chemical_formula_weight         1175.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.4302(2)
_cell_length_b                   10.4302(2)
_cell_length_c                   55.1896(13)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      28.2489
_cell_measurement_theta_min      2.9468
_cell_volume                     5199.64(19)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            22222
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal needle'
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.0940
_exptl_crystal_size_mid          0.0808
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         3.604
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.358
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.308
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+297.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                4034
_reflns_number_total             4070
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30062a.txt
_cod_data_source_block           cseupyz_rwgmo
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1) '
_cod_database_code               7018952