(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^)(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>')erbium(III) dihydrate
Xing, Hui-Hui; Chen, Zi-Lu; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m418–m418; doi:10.1107/S1600536808001487

data_2217701
_publ_section_title
;(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^2^<i>O</i>^5^,<i>O</i>^6^)(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>')erbium(III)
 dihydrate
;
_journal_coeditor_code           XU2400
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m418
_journal_page_last               m418
_journal_paper_doi               10.1107/S1600536808001487
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Er (C5 H2 N2 O4) (C5 H3 N2 O4) (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C34 H21 Er N8 O8, 2(H2 O)'
_chemical_formula_sum            'C34 H25 Er N8 O10'
_chemical_formula_weight         872.88
_chemical_name_systematic
;
(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-
\k^2^<i>O</i>^5^,<i>O</i>^6^)(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>')erbium(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1602(7)
_cell_length_b                   14.4170(6)
_cell_length_c                   13.2433(5)
_cell_measurement_reflns_used    8216
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.3
_cell_volume                     3214.4(2)
_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 published analogs (Sun & Jin, 2004)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13567
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.686
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0387P)^2^+2.1981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                3495
_reflns_number_total             3680
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2400.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217701
_cod_database_fobs_code          2217701