#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010420.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_2010420
loop_
_publ_author_name
'Mirčeva, A.'
'Golič, L.'
_publ_section_title
;
 Hydroxylammonium Scandium Sulfate Sesquihydrate,
 Sc(NH₃OH)(SO₄)₂.1.5H₂O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              175
_journal_page_last               177
_journal_paper_doi               10.1107/S0108270194003203
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'H4 N O9 S2 Sc , 1.5H2 O'
_chemical_formula_sum            'H7 N O10.5 S2 Sc'
_chemical_formula_weight         298.14
_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_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                80.930(10)
_cell_angle_beta                 75.360(10)
_cell_angle_gamma                89.170(10)
_cell_formula_units_Z            2
_cell_length_a                   5.1230(10)
_cell_length_b                   8.9550(10)
_cell_length_c                   10.1470(10)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     444.61(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2659
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 141
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_meas      2.217(4)
_exptl_crystal_density_method    'flotation in CHBr3 + CCl4'
_exptl_crystal_description       'approximate prism'
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.70(10)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   0.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2166
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         2.33
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1935
_reflns_number_total             2604
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1121.cif
_cod_data_source_block           ab1121_structure_1_of_1
_cod_original_cell_volume        444.6(2)
_cod_database_code               2010420
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sc .13936(7) .46155(4) .22313(4) .0140(2)
S(1) .71644(9) .29136(5) .08829(5) .0143(2)
S(2) .58531(9) .68536(5) .30453(5) .0172(2)
O(1) .7595(4) .4150(2) -.0299(2) .0294(9)
O(2) .9447(3) .2962(2) .1530(2) .0234(7)
O(3) .4668(3) .3216(2) .1900(2) .0225(7)
O(4) .6997(4) .1450(2) .0493(2) .0308(8)
O(5) .5478(5) .7152(2) .4455(2) .0370(10)
O(6) .6660(4) .8198(2) .2030(2) .0346(9)
O(7) .3230(3) .6256(2) .2947(2) .0328(9)
O(8) .7836(4) .5653(2) .2796(2) .0363(9)
O(9) .0994(6) .9854(3) .3315(3) .0510(10)
N .1610(5) .9856(3) .1891(2) .0320(10)
O(10) .0395(4) .3324(2) .4250(2) .0282(8)
O(11) .5550(10) .0364(5) .4250(6) .047(2)
H(1) .0000 .9199 .1732 .05
H(2) .2962 .9523 .1686 .05
H(3) .1439 1.0886 .1470 .05
H(4) .2624 1.0036 .3649 .05
H(5) -.1085 .3337 .4835 .05
H(6) .1914 .3095 .4679 .05
H(7) .7499 .0181 .3914 .05
H(8) .5183 .1253 .4712 .05
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(3) SC O(7) 96.45(7) no
O(3) SC O(10) 84.11(7) no
O(7) Sc O(10) 89.80(8) no
O(1) S(1) O(2) 108.00(10) no
O(1) S(1) O(3) 107.80(10) no
O(1) S(1) O(4) 112.80(10) no
O(2) S(1) O(3) 107.90(10) no
O(2) S(1) O(4) 109.40(10) no
O(3) S(1) O(4) 110.80(10) no
O(5) S(2) O(6) 112.40(10) no
O(5) S(2) O(7) 107.10(10) no
O(5) S(2) O(8) 109.30(10) no
O(6) S(2) O(7) 109.50(10) no
O(6) S(2) O(8) 111.10(10) no
O(7) S(2) O(8) 107.30(10) no
N O(9) H(4) 112.7 no
O(9) N H(1) 105.0 no
O(9) N H(2) 107.7 no
O(9) N H(3) 106.5 no
H(1) N H(2) 113.7 no
H(1) N H(3) 106.9 no
H(2) N H(3) 116.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc O(3) . . 2.070(2) yes
Sc O(7) . . 2.072(2) yes
Sc O(10) . . 2.130(2) yes
Sc O(2) . 1_455 2.104(2) yes
Sc O(8) . 1_455 2.026(2) yes
Sc O(1) . 2_665 2.038(2) yes
S(1) O(1) . . 1.472(2) yes
S(1) O(2) . . 1.483(2) yes
S(1) O(3) . . 1.478(2) yes
S(1) O(4) . . 1.437(2) yes
S(2) O(5) . . 1.461(2) yes
S(2) O(6) . . 1.446(2) yes
S(2) O(7) . . 1.486(2) yes
S(2) O(8) . . 1.475(2) yes
O(9) N . . 1.399(4) yes
O(9) H(4) . . 1.002 no
N H(1) . . 1.079 no
N H(2) . . 0.743 no
N H(3) . . 0.966 no
O(10) H(5) . . 0.838 no
O(10) H(6) . . 0.988 no
O(11) H(7) . . 0.992 no
O(11) H(8) . . 0.979 no
