Poly[hydronium [dysprosium(III)-μ~3~-(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>''''')] monohydrate]
You, Xiu-Li; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1819–m1819; doi:10.1107/S1600536807025044

data_2214212
_publ_section_title
;Poly[hydronium
 [dysprosium(III)-\m~3~-(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>''''')]
 monohydrate]
;
_journal_coeditor_code           HB2422
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1819
_journal_page_last               m1819
_journal_paper_doi               10.1107/S1600536807025044
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(H3 O) [Dy (C10 H12 N2 O8)], H2 O'
_chemical_formula_moiety         'H3 O +, C10 H12 Dy N2 O8 -, H2 O'
_chemical_formula_sum            'C10 H17 Dy N2 O10'
_chemical_formula_weight         487.76
_chemical_name_systematic
;
Poly[hydronium [dysprosium(III)-\m~3~-(ethylenediaminetetraacetato-\
\k^8^N,N',O,O',O'',O''':O'''':O''''')] 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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6271(3)
_cell_length_b                   12.9233(6)
_cell_length_c                   18.5496(9)
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1588.66(13)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13726
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.756
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.47
_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         1873
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.018
_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^)+(0.036P)^2^+0.7002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                1784
_reflns_number_total             1873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2422.cif
_cod_data_source_block           I
_cod_original_cell_volume        1588.60(10)
_cod_database_code               2214212
_cod_database_fobs_code          2214212