#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/13/2211386.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_2211386
loop_
_publ_author_name
'Shao-Hua Ding'
'Xiao-Chang Sun'
'Ya-Lin Zhu'
'Qi Chen'
'Yan Xu'
_publ_section_title
;
 Europium(III) sulfate hydroxide
;
_journal_coeditor_code           FI2020
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i269
_journal_page_last               i271
_journal_paper_doi               10.1107/S1600536806049063
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Eu (S1 O4) (O1 H1)'
_chemical_formula_moiety         'Eu H O5 S'
_chemical_formula_sum            'Eu H O5 S'
_chemical_formula_weight         265.03
_chemical_name_systematic
;
Europium(III) sulfate hydroxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.389(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4195(8)
_cell_length_b                   12.280(2)
_cell_length_c                   6.7919(12)
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.32
_cell_volume                     353.63(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       ω
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1879
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.205
_exptl_absorpt_correction_T_max  0.4080
_exptl_absorpt_correction_T_min  0.2911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.890
_refine_ls_extinction_coef       0.0147(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         701
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0222
_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)+(0.0301P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                644
_reflns_number_total             701
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2020.cif
_cod_data_source_block           I
_cod_original_cell_volume        353.64(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211386
_cod_database_fobs_code          2211386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Eu Eu1 0.13996(7) 0.56254(2) 0.30108(4) 0.00844(16) Uani d . 1
S S1 0.4833(3) 0.64754(12) -0.1085(2) 0.0081(3) Uani d . 1
O O1 0.3645(10) 0.6662(3) 0.0677(6) 0.0128(9) Uani d . 1
O O2 0.7563(10) 0.5700(3) -0.0482(7) 0.0116(10) Uani d . 1
O O3 0.5925(10) 0.7491(4) -0.1761(6) 0.0132(9) Uani d . 1
O O4 0.2439(10) 0.5979(4) -0.2804(6) 0.0145(10) Uani d . 1
O O5 0.3050(10) 0.4169(3) 0.5414(7) 0.0107(9) Uani d D 1
H H1 0.301(16) 0.352(2) 0.504(10) 0.013 Uiso d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
O3 Eu1 O5 4_576 . 135.42(15) y
O3 Eu1 O5 4_576 3_666 88.02(14) ?
O5 Eu1 O5 . 3_666 72.41(17) ?
O3 Eu1 O1 4_576 . 65.68(14) ?
O5 Eu1 O1 . . 136.75(15) ?
O5 Eu1 O1 3_666 . 71.56(15) y
O3 Eu1 O2 4_576 1_455 88.68(14) ?
O5 Eu1 O2 . 1_455 132.05(14) ?
O5 Eu1 O2 3_666 1_455 139.03(14) y
O1 Eu1 O2 . 1_455 69.94(14) ?
O3 Eu1 O2 4_576 3_665 136.77(14) ?
O5 Eu1 O2 . 3_665 84.38(14) ?
O5 Eu1 O2 3_666 3_665 90.72(14) ?
O1 Eu1 O2 . 3_665 73.00(13) ?
O2 Eu1 O2 1_455 3_665 65.08(16) ?
O3 Eu1 O5 4_576 3_566 77.00(14) ?
O5 Eu1 O5 . 3_566 84.79(14) ?
O5 Eu1 O5 3_666 3_566 128.83(18) ?
O1 Eu1 O5 . 3_566 137.26(14) ?
O2 Eu1 O5 1_455 3_566 89.86(14) ?
O2 Eu1 O5 3_665 3_566 132.68(14) ?
O3 Eu1 O4 4_576 3_565 133.76(15) ?
O5 Eu1 O4 . 3_565 62.29(15) ?
O5 Eu1 O4 3_666 3_565 132.84(14) ?
O1 Eu1 O4 . 3_565 137.92(14) ?
O2 Eu1 O4 1_455 3_565 73.53(13) ?
O2 Eu1 O4 3_665 3_565 73.18(14) ?
O5 Eu1 O4 3_566 3_565 61.06(13) ?
O3 Eu1 O4 4_576 1_556 76.66(14) ?
O5 Eu1 O4 . 1_556 59.28(14) y
O5 Eu1 O4 3_666 1_556 70.99(14) ?
O1 Eu1 O4 . 1_556 126.83(14) ?
O2 Eu1 O4 1_455 1_556 146.77(13) ?
O2 Eu1 O4 3_665 1_556 142.54(14) ?
O5 Eu1 O4 3_566 1_556 58.03(14) ?
O4 Eu1 O4 3_565 1_556 95.23(13) ?
O3 Eu1 S1 4_576 3_665 144.42(11) ?
O5 Eu1 S1 . 3_665 67.66(10) ?
O5 Eu1 S1 3_666 3_665 73.22(10) ?
O1 Eu1 S1 . 3_665 79.62(10) ?
O2 Eu1 S1 1_455 3_665 86.54(10) ?
O2 Eu1 S1 3_665 3_665 21.46(10) ?
O5 Eu1 S1 3_566 3_665 138.14(10) ?
O4 Eu1 S1 3_565 3_665 78.03(10) ?
O4 Eu1 S1 1_556 3_665 122.37(10) ?
O3 Eu1 Eu1 4_576 3_566 108.39(10) ?
O5 Eu1 Eu1 . 3_566 43.57(10) ?
O5 Eu1 Eu1 3_666 3_566 103.53(10) ?
O1 Eu1 Eu1 . 3_566 172.01(10) ?
O2 Eu1 Eu1 1_455 3_566 116.20(10) ?
O2 Eu1 Eu1 3_665 3_566 113.86(9) ?
O5 Eu1 Eu1 3_566 3_566 41.21(9) ?
O4 Eu1 Eu1 3_565 3_566 50.01(9) ?
O4 Eu1 Eu1 1_556 3_566 45.22(10) ?
S1 Eu1 Eu1 3_665 3_566 105.31(3) ?
O3 Eu1 Eu1 4_576 3_666 114.80(11) ?
O5 Eu1 Eu1 . 3_666 36.24(11) ?
O5 Eu1 Eu1 3_666 3_666 36.17(10) ?
O1 Eu1 Eu1 . 3_666 104.76(11) ?
O2 Eu1 Eu1 1_455 3_666 152.00(9) ?
O2 Eu1 Eu1 3_665 3_666 86.97(10) ?
O5 Eu1 Eu1 3_566 3_666 109.43(10) ?
O4 Eu1 Eu1 3_565 3_666 97.69(10) ?
O4 Eu1 Eu1 1_556 3_666 58.78(9) ?
S1 Eu1 Eu1 3_665 3_666 65.52(3) ?
Eu1 Eu1 Eu1 3_566 3_666 72.338(16) ?
O1 S1 O3 . . 110.7(2) y
O1 S1 O4 . . 111.9(3) y
O3 S1 O4 . . 109.5(3) y
O1 S1 O2 . . 108.9(3) y
O3 S1 O2 . . 108.5(2) y
O4 S1 O2 . . 107.3(3) y
O1 S1 Eu1 . 3_665 137.75(19) ?
O3 S1 Eu1 . 3_665 106.07(18) ?
O4 S1 Eu1 . 3_665 73.16(18) ?
O2 S1 Eu1 . 3_665 37.58(18) ?
S1 O1 Eu1 . . 139.2(2) ?
S1 O2 Eu1 . 1_655 124.1(2) ?
S1 O2 Eu1 . 3_665 121.0(3) ?
Eu1 O2 Eu1 1_655 3_665 114.92(16) ?
S1 O3 Eu1 . 4_675 156.0(3) ?
S1 O4 Eu1 . 3_565 132.5(3) ?
S1 O4 Eu1 . 1_554 138.7(3) ?
Eu1 O4 Eu1 3_565 1_554 84.77(13) ?
Eu1 O5 Eu1 . 3_666 107.59(16) ?
Eu1 O5 Eu1 . 3_566 95.21(14) ?
Eu1 O5 Eu1 3_666 3_566 128.83(18) ?
Eu1 O5 H1 . . 122(5) ?
Eu1 O5 H1 3_666 . 100(5) ?
Eu1 O5 H1 3_566 . 106(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu1 O3 4_576 2.332(4) y
Eu1 O5 . 2.393(4) y
Eu1 O5 3_666 2.397(4) y
Eu1 O1 . 2.450(4) y
Eu1 O2 1_455 2.498(5) y
Eu1 O2 3_665 2.501(4) y
Eu1 O5 3_566 2.503(4) y
Eu1 O4 3_565 2.578(5) y
Eu1 O4 1_556 2.782(4) y
Eu1 S1 3_665 3.5167(15) ?
Eu1 Eu1 3_566 3.6162(7) ?
Eu1 Eu1 3_666 3.8646(7) ?
S1 O1 . 1.455(4) y
S1 O3 . 1.457(5) y
S1 O4 . 1.469(4) y
S1 O2 . 1.500(4) y
S1 Eu1 3_665 3.5167(15) ?
O2 Eu1 1_655 2.498(5) ?
O2 Eu1 3_665 2.501(4) ?
O3 Eu1 4_675 2.332(4) ?
O4 Eu1 3_565 2.578(5) ?
O4 Eu1 1_554 2.782(4) ?
O5 Eu1 3_666 2.397(4) ?
O5 Eu1 3_566 2.503(4) ?
O5 H1 . 0.84(2) ?
