A comparison of sensitized Ln(iii) emission using pyridine- and pyrazine-2,6-dicarboxylates - part II.
Moore, Evan G.; Grilj, Jakob; Vauthey, Eric; Ceroni, Paola; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2075–2083; doi:10.1039/c2dt32229c

data_7020860
_publ_section_title
;
 A comparison of sensitized Ln(iii) emission using pyridine- and
 pyrazine-2,6-dicarboxylates - part II.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2075
_journal_page_last               2083
_journal_paper_doi               10.1039/c2dt32229c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C18 H6 Eu N6 O12, 3(C4 H12 N), 4(H2 O)'
_chemical_formula_sum            'C30 H50 Eu N9 O16'
_chemical_formula_weight         944.75
_chemical_melting_point          ?
_chemical_name_common
'Tetraethylammonium Eu(pyrazine-2,6-dicarboxylate) hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.852(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7804(8)
_cell_length_b                   20.6915(16)
_cell_length_c                   18.2029(14)
_cell_measurement_reflns_used    10326
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      61.41
_cell_measurement_theta_min      3.24
_cell_volume                     4031.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Oxford SuperNova Dual, Cu at zero, Atlas CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10093
_diffrn_reflns_theta_full        61.58
_diffrn_reflns_theta_max         61.58
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    11.822
_exptl_absorpt_correction_T_max  1.3382
_exptl_absorpt_correction_T_min  0.3913
_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    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.0940
_exptl_crystal_size_mid          0.0808
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1263P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                3629
_reflns_number_total             5998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32229c.txt
_cod_data_source_block           EuPYZH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p_21/c
_cod_database_code               7020860