Poly[[diaquabis(μ~4~-benzene-1,3-dicarboxylato)(μ~3~-benzene-1,3-dicarboxylato)dierbium(III)] monohydrate]
Wen-Dong Song; De-Yun Ma; Chao-Hua Zhang; Acta Crystallographica Section E 63 (2007) m2826–m2827; doi:10.1107/S1600536807051975

data_2216181
_publ_section_title
;Poly[[diaquabis(\m~4~-benzene-1,3-dicarboxylato)(\m~3~-benzene-1,3-dicarboxylato)dierbium(III)]
 monohydrate]
;
_journal_coeditor_code           ZL2067
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2826
_journal_page_last               m2827
_journal_paper_doi               10.1107/S1600536807051975
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Er2 (C8 H4 O4)3 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C24 H16 Er2 O14 , H2 O'
_chemical_formula_sum            'C24 H18 Er2 O15'
_chemical_formula_weight         880.90
_chemical_name_systematic
;
Poly[[diaquabis(\m~4~-benzene-1,3-dicarboxylato)(\m~3~-benzene-1,3-
dicarboxylato)dierbium(III)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5553(2)
_cell_length_b                   14.9526(3)
_cell_length_c                   17.4798(3)
_cell_measurement_reflns_used    6000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     2677.94(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33045
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.300
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0206P)^2^+2.4501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                5579
_reflns_number_total             6127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216181
_cod_database_fobs_code          2216181