Poly[[dodecaaqua(μ~4~-benzene-1,4-dicarboxylato)(μ~2~-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')dicerium(III)] bis(benzene-1,4-dicarboxylate)]
Kumagai, Hitoshi; Sakamoto, Yoshiyuki; Kawata, Satoshi; Inagaki, Shinji; Acta Crystallographica Section E 68 (2012) m643–m644; doi:10.1107/S1600536812016388

data_2234693
_publ_section_title
;
 Poly[[dodecaaqua(\m~4~-benzene-1,4-dicarboxylato)(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')dicerium(III)]
 bis(benzene-1,4-dicarboxylate)]
;
_journal_coeditor_code           IS5110
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m643
_journal_page_last               m644
_journal_paper_doi               10.1107/S1600536812016388
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ce2 (C8 H4 O4) (C10 H8 N2) (H2 O)12] (C8 H4 O4)2'
_chemical_formula_moiety         'C9 H18 Ce N O8, C8 H4 O4'
_chemical_formula_sum            'C17 H22 Ce N O12'
_chemical_formula_weight         572.48
_chemical_name_systematic
;
Poly[[dodecaaqua(\m~4~-benzene-1,4-dicarboxylato)(\m~2~-4,4'-bipyridine-
\k^2^<i>N</i>:<i>N</i>')dicerium(III)] bis(benzene-1,4-dicarboxylate)]
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.112(4)
_cell_length_b                   14.278(8)
_cell_length_c                   22.395(12)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.08
_cell_volume                     1954(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2008 (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14945
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1140.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2163
_reflns_number_total             2246
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5110.cif
_cod_data_source_block           I
_cod_original_cell_volume        1954.3(18)
_cod_database_code               2234693
_cod_database_fobs_code          2234693