Pentaaqua(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)cerium(III) tetrahydrate
Ma, Ning; Zhang, Tong; Yang, Guang-Rui; Acta Crystallographica Section E 68 (2012) m41–m42; doi:10.1107/S1600536811052688

data_2233130
_publ_section_title
;
 Pentaaqua(5-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)(pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)cerium(III)
 tetrahydrate
;
_journal_coeditor_code           EZ2275
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m41
_journal_page_last               m42
_journal_paper_doi               10.1107/S1600536811052688
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ce (C7 H3 N O4) (C7 H4 N O4) (H2 O)5], 4H2 O'
_chemical_formula_moiety         'C14 H17 Ce N2 O13, 4(H2 O)'
_chemical_formula_sum            'C14 H25 Ce N2 O17'
_chemical_formula_weight         633.48
_chemical_name_systematic
;
Pentaaqua(5-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)(pyridine-
2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>^2^)cerium(III) tetrahydrate
;
_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                 93.6500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0652(10)
_cell_length_b                   9.6485(7)
_cell_length_c                   33.345(2)
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.56
_cell_volume                     4516.0(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0224P)^2^+6.9052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                3705
_reflns_number_total             3961
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        4516.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233130
_cod_database_fobs_code          2233130