Poly[diaqua(μ~2~-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)(μ~2~-pyrazine-2-carboxylato-κ^3^<i>N</i>^1^,<i>O</i>:<i>O</i>')cerium(III)]
Wang, Yuanlan; Wang, Chongchen; Acta Crystallographica Section E 64 (2008) m1282–m1283; doi:10.1107/S1600536808029164

data_2219652
_publ_section_title
Poly[diaqua(\m~2~-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)(\m~2~-pyrazine-2-carboxylato-\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>')cerium(III)]
_journal_coeditor_code           LH2687
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1282
_journal_page_last               m1283
_journal_paper_doi               10.1107/S1600536808029164
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ce (C5 H3 N2 O2) (C2 O4) (H2 O)2]'
_chemical_formula_moiety         'C7 H7 Ce N2 O8'
_chemical_formula_sum            'C7 H7 Ce N2 O8'
_chemical_formula_weight         387.27
_chemical_name_systematic
Poly[diaqua(\m~2~-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)(\m~2~-pyrazine-2-carboxylato-\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>')cerium(III)]
_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           SHELXL97
_cell_angle_alpha                115.514(2)
_cell_angle_beta                 101.7470(10)
_cell_angle_gamma                95.9990(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0298(7)
_cell_length_b                   8.7161(9)
_cell_length_c                   8.8201(9)
_cell_measurement_reflns_used    2791
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.465
_cell_measurement_theta_min      2.653
_cell_volume                     532.38(9)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2790
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_T_max  0.6722
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.945
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0274P)^2^+0.3347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                1760
_reflns_number_total             1858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2687.cif
_cod_data_source_block           I
_cod_database_code               2219652
_cod_database_fobs_code          2219652