Tris(dimethylammonium) tris(pyridine-2,6-dicarboxylato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')europate(III) dihydrate
Bing Jia; Xiang-Gao Meng; Shao-Min Shi; Zong-Qiu Hu; Fei-Hua Luo; Acta Crystallographica Section E 62 (2006) m1799–m1801; doi:10.1107/S1600536806025700

data_2209965
_publ_section_title
;Tris(dimethylammonium)
 tris(pyridine-2,6-dicarboxylato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>')europate(III)
 dihydrate
;
_journal_coeditor_code           OB2036
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1799
_journal_page_last               m1801
_journal_paper_doi               10.1107/S1600536806025700
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C2 H8 N) [Eu (C7 H3 N O4)3], 2H2 O'
_chemical_formula_moiety         '3C2 H8 N +, C21 H9 Eu N3 O12 3-, 2H2 O'
_chemical_formula_sum            'C27 H37 Eu N6 O14'
_chemical_formula_weight         821.59
_chemical_name_systematic
;Tris(dimethylammonium)
 tris(pyridine-2,6-dicarboxylato-\k^3^N,O,O')europium(III)
dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9780(13)
_cell_length_b                   10.7099(8)
_cell_length_c                   18.6170(14)
_cell_measurement_reflns_used    6952
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.25
_cell_volume                     3385.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19609
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.400
_refine_diff_density_min         -1.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                2746
_reflns_number_total             3695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               2209965
_cod_database_fobs_code          2209965