(μ-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^4^<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^2^,<i>N</i>^3^)bis[aquabis(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-κ^2^<i>O</i>^4^,<i>O</i>^5^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')neodymium(III)] hexahydrate
Xing, Hui-Hui; Chen, Zi-Lu; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m419–m420; doi:10.1107/S1600536808001499

data_2217456
_publ_section_title
;(\m-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^4^<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^2^,<i>N</i>^3^)bis[aquabis(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-\k^2^<i>O</i>^4^,<i>O</i>^5^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')neodymium(III)]
 hexahydrate
;
_journal_coeditor_code           CI2552
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m419
_journal_page_last               m420
_journal_paper_doi               10.1107/S1600536808001499
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety
'[Nd2 (C5 H2 N2 O4) (C5 H3 N2 O4)4 (C12 H8 N2)2 (H2 O)2] , 6H2 O'
_chemical_formula_sum            'C49 H46 N14 Nd2 O28'
_chemical_formula_weight         1567.48
_chemical_name_systematic
;
(\m-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-
\k^4^<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^2^,<i>N</i>^3^)bis[aquabis(4-oxido-
2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-
\k^2^<i>O</i>^4^,<i>O</i>^5^)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')neodymium(III)] hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.7110(10)
_cell_angle_beta                 90.0100(10)
_cell_angle_gamma                108.6120(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1980(7)
_cell_length_b                   12.8896(9)
_cell_length_c                   13.3383(9)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.3
_cell_volume                     1432.25(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'atomic coordinates taken from the Pr analog (Sun & Jin, 2004)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12405
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Lilac
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.903
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5349
_reflns_number_total             6377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2552.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217456
_cod_database_fobs_code          2217456