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_7020861
_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), 5(C H4 O)'
_chemical_formula_sum            'C35 H62 Eu N9 O17'
_chemical_formula_weight         1032.90
_chemical_melting_point          ?
_chemical_name_common
'Tetramethylammonium Eu(pyrazine-2,6-dicarboxylate) solvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.251(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8337(5)
_cell_length_b                   29.429(2)
_cell_length_c                   15.1079(14)
_cell_measurement_reflns_used    16366
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.75
_cell_measurement_theta_min      4.92
_cell_volume                     4754.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.927
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16366
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         73.75
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    10.089
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58) Absorption correction using a guassian
model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.013
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8935
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_gt           0.1184
_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^)+(0.1759P)^2^+35.0424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3389
_reflns_number_gt                5741
_reflns_number_total             8935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32229c.txt
_cod_data_source_block           EuPYZMeOH
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

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_cell_volume        4754.2(6)
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               7020861