Poly[[tetraaqua-μ~4~-glutarato-cerium(III)] chloride dihydrate]
Rahahlia, N.; Benmerad, B.; Guehria-Laidoudi, A.; Dahaoui, S.; Lecomte, C.; Acta Crystallographica Section E 62 (2006) m2145–m2147; doi:10.1107/S1600536806030741

data_2210442
_publ_section_title
;
 Poly[[tetraaqua-\m~4~-glutarato-cerium(III)] chloride dihydrate]
;
_journal_coeditor_code           XU2099
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2145
_journal_page_last               m2147
_journal_paper_doi               10.1107/S1600536806030741
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ce (C5 H6 O4) (H2 O)4] Cl , 2H2 O'
_chemical_formula_moiety         'C5 H14 Ce O8 + , Cl - , 2H2 O'
_chemical_formula_sum            'C5 H18 Ce Cl O10'
_chemical_formula_weight         413.76
_chemical_name_common
;
Polymeric tetraaquacerium(III)-\m~4~-glutarato chloride dihydrate
;
_chemical_name_systematic
;
Poly[[tetraaqua-\m~4~-glutarato-cerium(III)] chloride dihydrate]
;
_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                110.500(5)
_cell_angle_beta                 95.531(5)
_cell_angle_gamma                103.439(5)
_cell_formula_units_Z            2
_cell_length_a                   7.932(5)
_cell_length_b                   8.803(5)
_cell_length_c                   10.509(5)
_cell_measurement_reflns_used    21564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.5
_cell_volume                     655.7(6)
_computing_cell_refinement       DENZO
_computing_data_collection       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \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  0.031
_diffrn_reflns_av_sigmaI/netI    0.022
_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       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21564
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.713
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.020
_refine_ls_R_factor_gt           0.017
_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^)+(0.0151P)^2^+0.3197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.033
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                3561
_reflns_number_total             3827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2099.cif
_cod_data_source_block           I
_cod_database_code               2210442
_cod_database_fobs_code          2210442