Tetraaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(pyridinium-4-carboxylate-κ<i>O</i>)europium(III) dinitrate
Zhong, Zhi-Guo; Song, Jin-Fan; Li, Jing; Meng, Zhao-Hui; Acta Crystallographica Section E 67 (2011) m637–; doi:10.1107/S1600536811014772

data_2229987
_publ_section_title
;
 Tetraaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(pyridinium-4-carboxylate-\k<i>O</i>)europium(III)
 dinitrate
;
_journal_coeditor_code           GK2366
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m637
_journal_paper_doi               10.1107/S1600536811014772
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Eu (N O3) (C6 H5 N O2)2 (H2 O)4] (N O3)2'
_chemical_formula_moiety         'C12 H18 Eu N3 O11 2+, 2(N O3 -)'
_chemical_formula_sum            'C12 H18 Eu N5 O17'
_chemical_formula_weight         656.27
_chemical_name_systematic
;
Tetraaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(pyridinium-4-carboxylate-
\k<i>O</i>)europium(III) dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.728(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.612(4)
_cell_length_b                   12.498(4)
_cell_length_c                   13.342(4)
_cell_measurement_reflns_used    5781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.28
_cell_volume                     2136.6(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5224
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0211P)^2^+2.5852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0378
_reflns_number_gt                1847
_reflns_number_total             1881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229987
_cod_database_fobs_code          2229987