Poly[triaquatris(μ~4~-pyridine-3,5-dicarboxylato)dicerium(III)]
Shen, Fwu Ming; Lush, Shie Fu; Acta Crystallographica Section E 67 (2011) m161–m162; doi:10.1107/S1600536811000286

data_2229284
_publ_section_title
;
 Poly[triaquatris(\m~4~-pyridine-3,5-dicarboxylato)dicerium(III)]
;
_journal_coeditor_code           XU5131
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m161
_journal_page_last               m162
_journal_paper_doi               10.1107/S1600536811000286
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce2 (C7 H3 N O4)3 (H2 O)3]'
_chemical_formula_moiety         'C21 H15 Ce2 N3 O15'
_chemical_formula_sum            'C21 H15 Ce2 N3 O15'
_chemical_formula_weight         829.60
_chemical_name_systematic
;
Poly[triaquatris(\m~4~-pyridine-3,5-dicarboxylato)dicerium(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
_cell_angle_alpha                98.115(6)
_cell_angle_beta                 95.501(6)
_cell_angle_gamma                105.030(6)
_cell_formula_units_Z            2
_cell_length_a                   8.959(3)
_cell_length_b                   9.429(3)
_cell_length_c                   14.582(4)
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     1166.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.1996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12583
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.735
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.735
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0150P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2847
_reflns_number_total             5586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5131.cif
_cod_data_source_block           I
_cod_database_code               2229284
_cod_database_fobs_code          2229284