Poly[[aquatri-μ~3~-hydroxido-(μ~4~-2-phosphonatoethanesulfonato)dierbium(III)] monohydrate]
Sonnauer, Andreas; Stock, Norbert; Acta Crystallographica Section E 64 (2008) m1433–; doi:10.1107/S1600536808033230

data_2219790
_publ_section_title
;Poly[[aquatri-\m~3~-hydroxido-(\m~4~-2-phosphonatoethanesulfonato)dierbium(III)]
 monohydrate]
;
_journal_coeditor_code           BT2804
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1433
_journal_paper_doi               10.1107/S1600536808033230
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Er2 (C2 H4 O6 P S) (O H)3 (H2 O)] , H2 O'
_chemical_formula_moiety         'C2 H9 Er2 O10 P S , H2 O'
_chemical_formula_sum            'C2 H11 Er2 O11 P S'
_chemical_formula_weight         608.65
_chemical_name_systematic
;Poly[[aquatri-\m~3~-hydroxido-(\m~4~-2-phosphonatoethanesulfonato)dierbium(III)]
monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                105.543(12)
_cell_angle_beta                 101.713(11)
_cell_angle_gamma                101.885(11)
_cell_formula_units_Z            2
_cell_length_a                   5.8621(6)
_cell_length_b                   9.0443(9)
_cell_length_c                   11.6240(11)
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.5
_cell_volume                     558.81(11)
_computing_cell_refinement       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package (Stoe & Cie, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4731
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.293
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.612
_refine_diff_density_min         -2.074
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                2207
_reflns_number_total             2664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2804.cif
_cod_data_source_block           I
_cod_original_cell_volume        558.81(10)
_cod_database_code               2219790
_cod_database_fobs_code          2219790