Poly[hydronium [μ-(ethylenediaminetetraacetato-κ^8^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''':<i>O</i>'''',<i>O</i>''''')erbate(III)] monohydrate]
You, Xiu-Li; Wang, Li-Hua; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1713–m1713; doi:10.1107/S1600536807024361

data_2213992
_publ_section_title
;Poly[hydronium
 [\m-(ethylenediaminetetraacetato-\k^8^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''':<i>O</i>'''',<i>O</i>''''')erbate(III)]
 monohydrate]
;
_journal_coeditor_code           WN2139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1713
_journal_page_last               m1713
_journal_paper_doi               10.1107/S1600536807024361
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(H3 O) [Er (C10 H12 N2 O8)], H2 O'
_chemical_formula_moiety         'H3 O +, C10 H12 Er N2 O8 - , H2 O'
_chemical_formula_sum            'C10 H17 Er N2 O10'
_chemical_formula_weight         492.52
_chemical_name_systematic
;
Poly[hydronium [\m-(ethylenediaminetetraacetato-
\k^8^N,N',O,O',O'',O''':O'''',O''''')erbate(III)] monohydrate]
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.57830(10)
_cell_length_b                   12.8191(2)
_cell_length_c                   18.4454(3)
_cell_measurement_reflns_used    4071
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.4
_cell_volume                     1555.46(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13530
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.449
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.022
_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^)+(0.0306P)^2^+0.6341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                1625
_reflns_number_total             1844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2139.cif
_cod_data_source_block           I
_cod_database_code               2213992
_cod_database_fobs_code          2213992