#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/97/2219790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219790
loop_
_publ_author_name
'Sonnauer, Andreas'
'Stock, Norbert'
_publ_section_title
;Poly[[aquatri-μ₃-hydroxido-(μ₄-2-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-μ₃-hydroxido-(μ₄-2-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       φ
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0577P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Er Er1 0.21965(5) 0.71416(3) 0.57132(3) 0.00796(12) Uani d . 1
Er Er2 0.27992(5) 1.10732(3) 0.55352(3) 0.00839(12) Uani d . 1
S S1 0.6239(4) 0.2840(2) 0.86984(18) 0.0197(4) Uani d . 1
P P1 0.6867(3) 0.5153(2) 0.65414(16) 0.0080(3) Uani d . 1
O O1 0.5161(10) 0.6197(6) 0.6590(5) 0.0150(10) Uani d . 1
O O2 0.5556(9) 0.3377(5) 0.5872(5) 0.0106(9) Uani d . 1
O O3 0.8809(9) 0.5494(6) 0.5852(5) 0.0129(10) Uani d . 1
O O4 0.5879(13) 0.2641(8) 0.9845(6) 0.0324(15) Uani d . 1
O O5 0.3963(11) 0.2164(7) 0.7714(5) 0.0214(12) Uani d . 1
O O6 0.8156(13) 0.2224(8) 0.8314(7) 0.0323(15) Uani d . 1
O O7 -0.0251(9) 1.0829(6) 0.3821(5) 0.0110(9) Uani d . 1
O O8 0.0459(10) 0.7988(6) 0.4152(5) 0.0170(11) Uani d . 1
O O9 0.5197(9) 0.9454(5) 0.6002(5) 0.0100(9) Uani d . 1
O O10 0.3173(12) 0.8253(7) 0.7926(6) 0.0255(13) Uani d . 1
C C1 0.8513(15) 0.5462(9) 0.8095(7) 0.0185(15) Uani d . 1
H H1A 0.9760 0.4907 0.8057 0.022 Uiso calc R 1
H H1B 0.9328 0.6592 0.8479 0.022 Uiso calc R 1
C C2 0.7080(16) 0.4931(10) 0.8961(7) 0.0217(16) Uani d . 1
H H2A 0.5621 0.5287 0.8864 0.026 Uiso calc R 1
H H2B 0.8053 0.5464 0.9813 0.026 Uiso calc R 1
O O11 0.093(2) 1.0351(13) 0.9079(12) 0.078(4) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Er1 O3 . 1_455 101.48(18)
O1 Er1 O8 . . 150.13(18)
O3 Er1 O8 1_455 . 99.53(19)
O1 Er1 O9 . . 87.87(18)
O3 Er1 O9 1_455 . 160.71(18)
O8 Er1 O9 . . 78.90(19)
O1 Er1 O7 . 2_576 141.65(18)
O3 Er1 O7 1_455 2_576 85.63(17)
O8 Er1 O7 . 2_576 60.84(17)
O9 Er1 O7 . 2_576 76.79(17)
O1 Er1 O10 . . 70.82(19)
O3 Er1 O10 1_455 . 86.1(2)
O8 Er1 O10 . . 131.87(19)
O9 Er1 O10 . . 81.02(19)
O7 Er1 O10 2_576 . 72.17(18)
O1 Er1 O3 . 2_666 80.62(18)
O3 Er1 O3 1_455 2_666 69.78(19)
O8 Er1 O3 . 2_666 87.03(18)
O9 Er1 O3 . 2_666 128.90(16)
O7 Er1 O3 2_576 2_666 135.88(18)
O10 Er1 O3 . 2_666 137.99(18)
O1 Er1 O2 . 2_666 76.65(17)
O3 Er1 O2 1_455 2_666 128.23(17)
O8 Er1 O2 . 2_666 73.69(17)
O9 Er1 O2 . 2_666 70.13(16)
O7 Er1 O2 2_576 2_666 127.72(16)
O10 Er1 O2 . 2_666 136.9(2)
O3 Er1 O2 2_666 2_666 58.77(15)
O1 Er1 P1 . 2_666 76.23(14)
O3 Er1 P1 1_455 2_666 99.19(13)
O8 Er1 P1 . 2_666 79.66(13)
O9 Er1 P1 . 2_666 99.42(12)
O7 Er1 P1 2_576 2_666 140.41(12)
O10 Er1 P1 . 2_666 147.01(15)
O3 Er1 P1 2_666 2_666 29.49(11)
O2 Er1 P1 2_666 2_666 29.30(11)
O1 Er1 Er2 . . 126.95(13)
O3 Er1 Er2 1_455 . 126.08(13)
O8 Er1 Er2 . . 49.59(14)
O9 Er1 Er2 . . 39.82(12)
O7 Er1 Er2 2_576 . 42.28(11)
O10 Er1 Er2 . . 88.68(14)
O3 Er1 Er2 2_666 . 133.33(11)
O2 Er1 Er2 2_666 . 88.92(10)
P1 Er1 Er2 2_666 . 112.89(3)
O1 Er1 Er2 . 2_676 81.22(13)
O3 Er1 Er2 1_455 2_676 161.90(13)
O8 Er1 Er2 . 2_676 72.40(14)
O9 Er1 Er2 . 2_676 35.63(12)
O7 Er1 Er2 2_576 2_676 103.46(11)
O10 Er1 Er2 . 2_676 111.42(16)
O3 Er1 Er2 2_666 2_676 93.28(11)
O2 Er1 Er2 2_666 2_676 34.51(11)
P1 Er1 Er2 2_666 2_676 63.81(3)
Er2 Er1 Er2 . 2_676 61.185(12)
O1 Er1 Er2 . 2_576 175.89(14)
O3 Er1 Er2 1_455 2_576 78.19(13)
O8 Er1 Er2 . 2_576 33.17(13)
O9 Er1 Er2 . 2_576 91.27(12)
O7 Er1 Er2 2_576 2_576 34.35(12)
O10 Er1 Er2 . 2_576 105.08(14)
O3 Er1 Er2 2_666 2_576 103.01(12)
O2 Er1 Er2 2_666 2_576 106.83(11)
P1 Er1 Er2 2_666 2_576 107.88(4)
Er2 Er1 Er2 . 2_576 51.734(13)
Er2 Er1 Er2 2_676 2_576 100.378(12)
O2 Er2 O8 1_565 2_576 100.04(19)
O2 Er2 O7 1_565 . 105.14(17)
O8 Er2 O7 2_576 . 61.23(18)
O2 Er2 O9 1_565 . 102.46(17)
O8 Er2 O9 2_576 . 146.13(16)
O7 Er2 O9 . . 133.96(17)
O2 Er2 O9 1_565 2_676 74.44(17)
O8 Er2 O9 2_576 2_676 138.60(17)
O7 Er2 O9 . 2_676 80.31(17)
O9 Er2 O9 . 2_676 72.54(18)
O2 Er2 O5 1_565 1_565 77.68(19)
O8 Er2 O5 2_576 1_565 79.5(2)
O7 Er2 O5 . 1_565 140.67(19)
O9 Er2 O5 . 1_565 80.92(19)
O9 Er2 O5 2_676 1_565 135.8(2)
O2 Er2 O7 1_565 2_576 153.74(18)
O8 Er2 O7 2_576 2_576 72.76(17)
O7 Er2 O7 . 2_576 93.57(16)
O9 Er2 O7 . 2_576 75.87(16)
O9 Er2 O7 2_676 2_576 127.80(16)
O5 Er2 O7 1_565 2_576 76.18(18)
O2 Er2 O8 1_565 . 150.83(16)
O8 Er2 O8 2_576 . 99.91(16)
O7 Er2 O8 . . 67.01(16)
O9 Er2 O8 . . 70.88(16)
O9 Er2 O8 2_676 . 76.51(16)
O5 Er2 O8 1_565 . 126.96(17)
O7 Er2 O8 2_576 . 54.15(16)
O2 Er2 Er2 1_565 2_576 148.76(13)
O8 Er2 Er2 2_576 2_576 55.60(15)
O7 Er2 Er2 . 2_576 48.05(12)
O9 Er2 Er2 . 2_576 108.32(12)
O9 Er2 Er2 2_676 2_576 109.66(12)
O5 Er2 Er2 1_565 2_576 112.02(14)
O7 Er2 Er2 2_576 2_576 45.52(12)
O8 Er2 Er2 . 2_576 44.30(11)
O2 Er2 Er1 1_565 . 142.54(13)
O8 Er2 Er1 2_576 . 112.98(13)
O7 Er2 Er1 . . 105.98(12)
O9 Er2 Er1 . . 40.13(11)
O9 Er2 Er1 2_676 . 90.81(11)
O5 Er2 Er1 1_565 . 90.97(14)
O7 Er2 Er1 2_576 . 40.96(11)
O8 Er2 Er1 . . 39.89(10)
Er2 Er2 Er1 2_576 . 68.536(15)
O2 Er2 Er2 1_565 2_676 88.10(13)
O8 Er2 Er2 2_576 2_676 168.52(15)
O7 Er2 Er2 . 2_676 108.96(12)
O9 Er2 Er2 . 2_676 36.36(11)
O9 Er2 Er2 2_676 2_676 36.18(12)
O5 Er2 Er2 1_565 2_676 110.34(15)
O7 Er2 Er2 2_576 2_676 103.29(11)
O8 Er2 Er2 . 2_676 69.65(11)
Er2 Er2 Er2 2_576 2_676 113.801(19)
Er1 Er2 Er2 . 2_676 62.333(12)
O2 Er2 Er1 1_565 2_676 38.73(13)
O8 Er2 Er1 2_576 2_676 127.02(12)
O7 Er2 Er1 . 2_676 93.57(12)
O9 Er2 Er1 . 2_676 85.59(11)
O9 Er2 Er1 2_676 2_676 35.72(12)
O5 Er2 Er1 1_565 2_676 109.15(14)
O7 Er2 Er1 2_576 2_676 159.77(11)
O8 Er2 Er1 . 2_676 112.23(11)
Er2 Er2 Er1 2_576 2_676 138.048(15)
Er1 Er2 Er1 . 2_676 118.815(12)
Er2 Er2 Er1 2_676 2_676 56.483(10)
O4 S1 O6 . . 114.3(4)
O4 S1 O5 . . 110.4(4)
O6 S1 O5 . . 111.1(4)
O4 S1 C2 . . 106.3(4)
O6 S1 C2 . . 107.4(4)
O5 S1 C2 . . 106.9(4)
O1 P1 O2 . . 112.9(3)
O1 P1 O3 . . 116.1(3)
O2 P1 O3 . . 103.3(3)
O1 P1 C1 . . 108.1(4)
O2 P1 C1 . . 110.6(3)
O3 P1 C1 . . 105.5(3)
O1 P1 Er1 . 2_666 130.4(2)
O2 P1 Er1 . 2_666 52.12(18)
O3 P1 Er1 . 2_666 51.2(2)
C1 P1 Er1 . 2_666 121.5(3)
P1 O1 Er1 . . 153.3(3)
P1 O2 Er2 . 1_545 154.7(3)
P1 O2 Er1 . 2_666 98.6(2)
Er2 O2 Er1 1_545 2_666 106.76(19)
P1 O3 Er1 . 1_655 150.2(3)
P1 O3 Er1 . 2_666 99.3(2)
Er1 O3 Er1 1_655 2_666 110.22(19)
S1 O5 Er2 . 1_545 136.5(3)
Er2 O7 Er1 . 2_576 110.7(2)
Er2 O7 Er2 . 2_576 86.43(16)
Er1 O7 Er2 2_576 2_576 96.76(17)
Er1 O8 Er2 . 2_576 113.9(2)
Er1 O8 Er2 . . 90.51(19)
Er2 O8 Er2 2_576 . 80.09(15)
Er2 O9 Er2 . 2_676 107.46(18)
Er2 O9 Er1 . . 100.05(18)
Er2 O9 Er1 2_676 . 108.64(19)
C2 C1 P1 . . 117.8(6)
C2 C1 H1A . . 107.9
P1 C1 H1A . . 107.9
C2 C1 H1B . . 107.9
P1 C1 H1B . . 107.9
H1A C1 H1B . . 107.2
C1 C2 S1 . . 115.0(6)
C1 C2 H2A . . 108.5
S1 C2 H2A . . 108.5
C1 C2 H2B . . 108.5
S1 C2 H2B . . 108.5
H2A C2 H2B . . 107.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Er1 O1 . 2.269(5)
Er1 O3 1_455 2.287(5)
Er1 O8 . 2.287(5)
Er1 O9 . 2.334(5)
Er1 O7 2_576 2.354(5)
Er1 O10 . 2.394(6)
Er1 O3 2_666 2.450(5)
Er1 O2 2_666 2.475(5)
Er1 P1 2_666 3.1010(18)
Er1 Er2 . 3.5662(5)
Er1 Er2 2_676 3.7884(6)
Er1 Er2 2_576 3.8428(6)
Er2 O2 1_565 2.242(5)
Er2 O8 2_576 2.299(5)
Er2 O7 . 2.317(5)
Er2 O9 . 2.319(5)
Er2 O9 2_676 2.329(5)
Er2 O5 1_565 2.353(5)
Er2 O7 2_576 2.416(5)
Er2 O8 . 2.716(6)
Er2 Er2 2_576 3.2420(8)
Er2 Er2 2_676 3.7479(7)
Er2 Er1 2_676 3.7884(6)
S1 O4 . 1.442(6)
S1 O6 . 1.449(7)
S1 O5 . 1.460(6)
S1 C2 . 1.777(8)
P1 O1 . 1.509(5)
P1 O2 . 1.535(5)
P1 O3 . 1.547(5)
P1 C1 . 1.784(8)
P1 Er1 2_666 3.1010(18)
O2 Er2 1_545 2.242(4)
O2 Er1 2_666 2.475(5)
O3 Er1 1_655 2.287(5)
O3 Er1 2_666 2.450(5)
O5 Er2 1_545 2.353(5)
O7 Er1 2_576 2.354(5)
O7 Er2 2_576 2.416(5)
O8 Er2 2_576 2.299(5)
O9 Er2 2_676 2.329(5)
C1 C2 . 1.544(10)
C1 H1A . 0.9700
C1 H1B . 0.9700
C2 H2A . 0.9700
C2 H2B . 0.9700
