Poly[diaquatris(μ~4~-1,3-phenylenediacetato)dicerium(III)]
Gao, Zhu-Qing; Li, Hong-Jin; Gu, Jin-Zhong; Acta Crystallographica Section E 67 (2011) m310–; doi:10.1107/S1600536811003801

data_2229482
_publ_section_title
;
 Poly[diaquatris(\m~4~-1,3-phenylenediacetato)dicerium(III)]
;
_journal_coeditor_code           PV2385
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m310
_journal_paper_doi               10.1107/S1600536811003801
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ce2 (C10 H8 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C30 H28 Ce2 O14'
_chemical_formula_sum            'C30 H28 Ce2 O14'
_chemical_formula_weight         892.76
_chemical_name_systematic
;
Poly[diaquatris(\m~4~-1,3-phenylenediacetato)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.6860(10)
_cell_angle_beta                 96.7480(10)
_cell_angle_gamma                92.9490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5552(2)
_cell_length_b                   12.0275(2)
_cell_length_c                   12.4612(2)
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.78
_cell_volume                     1506.78(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8224
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5545
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0178P)^2^+1.4251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                4673
_reflns_number_total             5545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2385.cif
_cod_data_source_block           I
_cod_original_cell_volume        1506.77(5)
_cod_database_code               2229482
_cod_database_fobs_code          2229482