Bis[4-oxido-2-oxo-2,3-dihydropyrimidin-1-ium-5-carboxylato(1.5{-})-κ^2^<i>O</i>^4^,<i>O</i>^5^]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')dysprosium(III) dihydrate
Liu, Xianlin; Xing, Huihui; Miao, Jing; Jia, Maomao; Chen, Zilu; Acta Crystallographica Section E 65 (2009) m1224–m1225; doi:10.1107/S1600536809036848

data_2223516
_publ_section_title
;Bis[4-oxido-2-oxo-2,3-dihydropyrimidin-1-ium-5-carboxylato(1.5{-})-\k^2^<i>O</i>^4^,<i>O</i>^5^]bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')dysprosium(III)
 dihydrate
;
_journal_coeditor_code           PB2007
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1224
_journal_page_last               m1225
_journal_paper_doi               10.1107/S1600536809036848
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Dy (C5 H2.5 N2 O4)2 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C34 H21 Dy N8 O8 , 2H2 O'
_chemical_formula_sum            'C34 H25 Dy N8 O10'
_chemical_formula_weight         868.12
_chemical_name_systematic
;
Bis[4-oxido-2-oxo-2,3-dihydropyrimidin-1-ium-5-carboxylato(1.5-)-
\k^2^<i>O</i>^5^,<i>O</i>^6^]bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')dysprosium(III) dihydrate
;
_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                 100.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.143(2)
_cell_length_b                   14.4470(17)
_cell_length_c                   13.2211(16)
_cell_measurement_reflns_used    4430
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.939
_cell_measurement_theta_min      2.282
_cell_volume                     3218.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11116
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0366P)^2^+4.1092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2619
_reflns_number_total             2842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        3218.3(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2223516
_cod_database_fobs_code          2223516