(4-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^2^<i>O</i>^4^,<i>O</i>^5^)(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-κ^2^<i>O</i>^4^,<i>O</i>^5^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')gadolinium(III) dihydrate
Xiong, Wei; Xing, Huihui; Su, Yan; Chen, Zilu; Acta Crystallographica Section E 64 (2008) m1168–m1169; doi:10.1107/S1600536808025713

data_2219289
_publ_section_title
;(4-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^2^<i>O</i>^4^,<i>O</i>^5^)(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-\k^2^<i>O</i>^4^,<i>O</i>^5^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')gadolinium(III)
 dihydrate
;
_journal_coeditor_code           CI2644
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1168
_journal_page_last               m1169
_journal_paper_doi               10.1107/S1600536808025713
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Gd (C5 H2 N2 O4) (C5 H3 N2 O4) (C12 H8 N2)2] , 2H2 O'
_chemical_formula_moiety         'C34 H21 Gd N8 O8 , 2H2 O'
_chemical_formula_sum            'C34 H25 Gd N8 O10'
_chemical_formula_weight         862.87
_chemical_name_systematic
;
(4-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^2^O^4^,<i>O</i>^5^)(4-
oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-
\k^2^O^4^,<i>O</i>^5^)bis(1,10-phenanthroline-\k^2^N,N')gadolinium(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                 99.955(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.158(8)
_cell_length_b                   14.504(7)
_cell_length_c                   13.197(7)
_cell_measurement_reflns_used    3284
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.465
_cell_measurement_theta_min      2.288
_cell_volume                     3235(3)
_computing_cell_refinement       'APEX2 (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      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9884
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_T_max  0.8156
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                3212
_reflns_number_total             3686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2644.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219289
_cod_database_fobs_code          2219289