Poly[[nonaaquabis(μ-5-hydroxybenzene-1,3-dicarboxylato)(5-hydroxybenzene-1,3-dicarboxylato)dicerium(III)] hexahydrate]
Fan, Xiao; Daiguebonne, Carole; Guillou, Olivier; Camara, Magatte; Acta Crystallographica Section E 70 (2014) m181–m182; doi:10.1107/S1600536814007727

data_2239349
_publ_section_title
;
 Poly[[nonaaquabis(\m-5-hydroxybenzene-1,3-dicarboxylato)(5-hydroxybenzene-1,3-dicarboxylato)dicerium(III)]
 hexahydrate]
;
_journal_coeditor_code           LR2124
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m181
_journal_page_last               m182
_journal_paper_doi               10.1107/S1600536814007727
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ce2 (C8 H4 O5)3 (H2 O)9], 6H2 O'
_chemical_formula_moiety         'C24 H30 Ce2 O24, 6(H2 O)'
_chemical_formula_sum            'C24 H42 Ce2 O30'
_chemical_formula_weight         1090.82
_chemical_name_systematic
'Poly[[nonaaquabis(\m-5-hydroxybenzene-1,3-dicarboxylato)(5-hydroxybenzene-1,3-dicarboxylato)dicerium(III)] hexahydrate]'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7150(3)
_cell_length_b                   11.1039(2)
_cell_length_c                   16.3611(4)
_cell_measurement_reflns_used    22389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1911.01(8)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       '\f- and \w- scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Mo
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26639
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.8661
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (Blessing,1995)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.281
_refine_ls_abs_structure_details 'Flack (1983), 4150 Friedel pairs'
_refine_ls_abs_structure_Flack   0.166(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+2.8811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                7711
_reflns_number_total             8644
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2124sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239349
_cod_database_fobs_code          2239349