#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205036
loop_
_publ_author_name
'Ruiz-Valero, Caridad'
'Cascales, Concepción'
'Gómez-Lor, Berta'
'Gutiérrez-Puebla, Enrique'
'Iglesias, Marta'
'Monge, M. Angeles'
'Snejko, Natalia'
_publ_section_title
;
 New catalytically active neodymium sulfate
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3073
_journal_page_last               3077
_journal_paper_doi               10.1039/b205215f
_journal_volume                  12
_journal_year                    2002
_chemical_formula_moiety         'Eu S2 O8 N H4'
_chemical_formula_sum            'Eu H4 N O8 S2'
_chemical_formula_weight         362.12
_chemical_name_common            'Europium Sulfate Ammonium'
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.324(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8605(8)
_cell_length_b                   7.1183(7)
_cell_length_c                   10.6690(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      3.40
_cell_volume                     672.73(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.686
_diffrn_measured_fraction_theta_max 0.686
_diffrn_measurement_method       ' phi and omega scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3066
_diffrn_reflns_theta_full        31.94
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.957
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.378
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                1310
_reflns_number_total             1590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205215f.txt
_cod_data_source_block           seu2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'H4 Eu N O8 S2'
_cod_database_code               7205036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.94754(4) 0.17006(4) 0.65143(3) 0.00766(13) Uani 1 1 d . . .
S1 S 0.7374(2) 0.1633(2) 0.41458(15) 0.0085(4) Uani 1 1 d . . .
S2 S 1.1744(2) 0.1674(2) 0.88723(15) 0.0083(4) Uani 1 1 d . . .
O1 O 0.6122(7) 0.0489(7) 0.3758(5) 0.0185(13) Uani 1 1 d . . .
O2 O 0.7148(6) 0.2593(7) 0.5366(5) 0.0127(12) Uani 1 1 d . . .
O3 O 0.8759(6) 0.0484(6) 0.4412(4) 0.0112(11) Uani 1 1 d . . .
O4 O 0.7716(7) 0.3053(6) 0.3189(5) 0.0133(11) Uani 1 1 d . . .
O5 O 1.1113(7) 0.1733(6) 1.0133(5) 0.0156(12) Uani 1 1 d . . .
O6 O 1.1262(6) 0.3375(6) 0.8098(5) 0.0103(10) Uani 1 1 d . . .
O7 O 1.1000(6) 0.0114(6) 0.8155(4) 0.0090(10) Uani 1 1 d . . .
O8 O 1.3361(7) 0.1495(6) 0.8900(5) 0.0161(12) Uani 1 1 d . . .
N1 N 0.4339(9) 0.3528(8) 0.6569(6) 0.0204(16) Uani 1 1 d D . .
H14 H 0.358(8) 0.443(10) 0.653(8) 0.050 Uiso 1 1 d D . .
H11 H 0.460(9) 0.331(11) 0.740(6) 0.050 Uiso 1 1 d D . .
H13 H 0.518(8) 0.396(11) 0.614(7) 0.050 Uiso 1 1 d D . .
H12 H 0.400(9) 0.242(9) 0.620(7) 0.050 Uiso 1 1 d D . .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Eu1 O4 147.59(15) 4_565 4_566 ?
O5 Eu1 O3 68.87(17) 4_565 3_756 ?
O4 Eu1 O3 141.51(16) 4_566 3_756 ?
O5 Eu1 O2 95.01(19) 4_565 . ?
O4 Eu1 O2 78.49(18) 4_566 . ?
O3 Eu1 O2 120.21(16) 3_756 . ?
O5 Eu1 O7 108.91(19) 4_565 . ?
O4 Eu1 O7 81.93(18) 4_566 . ?
O3 Eu1 O7 69.37(16) 3_756 . ?
O2 Eu1 O7 156.02(19) . . ?
O5 Eu1 O3 75.46(18) 4_565 . ?
O4 Eu1 O3 122.82(18) 4_566 . ?
O3 Eu1 O3 64.0(2) 3_756 . ?
O2 Eu1 O3 56.20(17) . . ?
O7 Eu1 O3 127.56(15) . . ?
O5 Eu1 O7 74.77(18) 4_565 2_756 ?
O4 Eu1 O7 73.09(16) 4_566 2_756 ?
O3 Eu1 O7 142.50(19) 3_756 2_756 ?
O2 Eu1 O7 71.10(15) . 2_756 ?
O7 Eu1 O7 116.00(11) . 2_756 ?
O3 Eu1 O7 115.40(14) . 2_756 ?
O5 Eu1 O6 135.76(18) 4_565 2_746 ?
O4 Eu1 O6 76.65(16) 4_566 2_746 ?
O3 Eu1 O6 68.51(17) 3_756 2_746 ?
O2 Eu1 O6 96.19(17) . 2_746 ?
O7 Eu1 O6 65.66(16) . 2_746 ?
O3 Eu1 O6 75.83(15) . 2_746 ?
O7 Eu1 O6 148.92(19) 2_756 2_746 ?
O5 Eu1 O6 79.32(17) 4_565 . ?
O4 Eu1 O6 83.01(18) 4_566 . ?
O3 Eu1 O6 99.82(17) 3_756 . ?
O2 Eu1 O6 134.59(15) . . ?
O7 Eu1 O6 55.09(14) . . ?
O3 Eu1 O6 153.67(19) . . ?
O7 Eu1 O6 63.90(15) 2_756 . ?
O6 Eu1 O6 119.29(11) 2_746 . ?
O5 Eu1 S1 82.28(14) 4_565 . ?
O4 Eu1 S1 102.64(13) 4_566 . ?
O3 Eu1 S1 92.23(12) 3_756 . ?
O2 Eu1 S1 28.08(12) . . ?
O7 Eu1 S1 151.77(11) . . ?
O3 Eu1 S1 28.35(12) . . ?
O7 Eu1 S1 91.72(10) 2_756 . ?
O6 Eu1 S1 88.04(11) 2_746 . ?
O6 Eu1 S1 152.56(10) . . ?
O5 Eu1 S2 96.29(14) 4_565 . ?
O4 Eu1 S2 79.73(13) 4_566 . ?
O3 Eu1 S2 85.23(12) 3_756 . ?
O2 Eu1 S2 154.49(12) . . ?
O7 Eu1 S2 27.00(11) . . ?
O3 Eu1 S2 149.17(12) . . ?
O7 Eu1 S2 89.97(10) 2_756 . ?
O6 Eu1 S2 91.51(11) 2_746 . ?
O6 Eu1 S2 28.20(10) . . ?
S1 Eu1 S2 177.41(5) . . ?
O5 Eu1 Eu1 68.90(12) 4_565 3_756 ?
O4 Eu1 Eu1 141.25(11) 4_566 3_756 ?
O3 Eu1 Eu1 32.32(11) 3_756 3_756 ?
O2 Eu1 Eu1 87.90(12) . 3_756 ?
O7 Eu1 Eu1 99.01(11) . 3_756 ?
O3 Eu1 Eu1 31.70(12) . 3_756 ?
O7 Eu1 Eu1 135.96(11) 2_756 3_756 ?
O6 Eu1 Eu1 68.92(12) 2_746 3_756 ?
O6 Eu1 Eu1 129.25(12) . 3_756 ?
S1 Eu1 Eu1 59.96(3) . 3_756 ?
S2 Eu1 Eu1 117.52(3) . 3_756 ?
O1 S1 O4 111.2(3) . . ?
O1 S1 O2 113.3(3) . . ?
O4 S1 O2 109.0(3) . . ?
O1 S1 O3 111.8(3) . . ?
O4 S1 O3 109.0(3) . . ?
O2 S1 O3 102.2(3) . . ?
O1 S1 Eu1 133.7(2) . . ?
O4 S1 Eu1 115.1(2) . . ?
O2 S1 Eu1 51.0(2) . . ?
O3 S1 Eu1 51.71(18) . . ?
O8 S2 O5 112.6(3) . . ?
O8 S2 O7 111.9(3) . . ?
O5 S2 O7 108.5(3) . . ?
O8 S2 O6 110.4(3) . . ?
O5 S2 O6 111.5(3) . . ?
O7 S2 O6 101.5(3) . . ?
O8 S2 Eu1 128.8(2) . . ?
O5 S2 Eu1 118.5(3) . . ?
O7 S2 Eu1 48.42(18) . . ?
O6 S2 Eu1 53.28(19) . . ?
S1 O2 Eu1 100.9(3) . . ?
S1 O3 Eu1 143.6(3) . 3_756 ?
S1 O3 Eu1 99.9(2) . . ?
Eu1 O3 Eu1 116.0(2) 3_756 . ?
S1 O4 Eu1 135.4(3) . 4_565 ?
S2 O5 Eu1 146.5(3) . 4_566 ?
S2 O6 Eu1 137.5(3) . 2_756 ?
S2 O6 Eu1 98.5(2) . . ?
Eu1 O6 Eu1 112.84(19) 2_756 . ?
S2 O7 Eu1 104.6(2) . . ?
S2 O7 Eu1 136.6(3) . 2_746 ?
Eu1 O7 Eu1 117.14(18) . 2_746 ?
H14 N1 H11 109(3) . . ?
H14 N1 H13 109(3) . . ?
H11 N1 H13 110(3) . . ?
H14 N1 H12 110(3) . . ?
H11 N1 H12 110(3) . . ?
H13 N1 H12 109(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O5 2.370(6) 4_565 ?
Eu1 O4 2.405(6) 4_566 ?
Eu1 O3 2.432(5) 3_756 ?
Eu1 O2 2.458(5) . ?
Eu1 O7 2.461(4) . ?
Eu1 O3 2.474(5) . ?
Eu1 O7 2.493(5) 2_756 ?
Eu1 O6 2.493(4) 2_746 ?
Eu1 O6 2.580(5) . ?
Eu1 S1 3.1045(16) . ?
Eu1 S2 3.1836(16) . ?
Eu1 Eu1 4.1600(7) 3_756 ?
S1 O1 1.430(6) . ?
S1 O4 1.473(5) . ?
S1 O2 1.488(5) . ?
S1 O3 1.497(5) . ?
S2 O8 1.438(6) . ?
S2 O5 1.469(6) . ?
S2 O7 1.493(5) . ?
S2 O6 1.521(5) . ?
O3 Eu1 2.432(5) 3_756 ?
O4 Eu1 2.405(6) 4_565 ?
O5 Eu1 2.370(6) 4_566 ?
O6 Eu1 2.493(4) 2_756 ?
O7 Eu1 2.493(4) 2_746 ?
N1 H14 0.93(6) . ?
N1 H11 0.93(6) . ?
N1 H13 0.93(6) . ?
N1 H12 0.93(6) . ?
