Poly[[dodecaaquabis(μ~3~-pyridine-2,6-dicarboxylato)tetrakis(μ~2~-pyridine-2,6-dicarboxylato)tricalciumdieuropium(III)] 10.5-hydrate]
Shi, Fengjuan; Deng, Jiguang; Dai, Hongxing; Acta Crystallographica Section E 68 (2012) m685–m686; doi:10.1107/S1600536812018028

data_2234678
_publ_section_title
;
 Poly[[dodecaaquabis(\m~3~-pyridine-2,6-dicarboxylato)tetrakis(\m~2~-pyridine-2,6-dicarboxylato)tricalciumdieuropium(III)]
 10.5-hydrate]
;
_journal_coeditor_code           HY2534
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m685
_journal_page_last               m686
_journal_paper_doi               10.1107/S1600536812018028
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ca3 Eu2 (C7 H3 N O4)6 (H2 O)12], 10.5H2 O'
_chemical_formula_moiety         'C42 H63 Ca3 Eu2 N6 O46.50'
_chemical_formula_sum            'C42 H63 Ca3 Eu2 N6 O46.5'
_chemical_formula_weight         1820.14
_chemical_name_systematic
;
Poly[[dodecaaquabis(\m~3~-pyridine-2,6-dicarboxylato)tetrakis(\m~2~-pyridine-
2,6-dicarboxylato)tricalciumdieuropium(III)] 10.5-hydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.685(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.070(4)
_cell_length_b                   9.471(2)
_cell_length_c                   23.540(6)
_cell_measurement_reflns_used    11834
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_cell_volume                     3413.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2009)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2009)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27531
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  0.7241
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+16.8621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                4964
_reflns_number_total             6015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2534.cif
_cod_data_source_block           I
_cod_original_cell_volume        3413.5(14)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C42 H63 Ca3 Eu2 N6 O46.50'
_cod_database_code               2234678
_cod_database_fobs_code          2234678