#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$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 'Mir\v ceva, A.' 'Goli\v c, L.' _publ_section_title ; Hydroxylammonium Scandium Sulfate Sesquihydrate, Sc(NH~3~OH)(SO~4~)~2~.1.5H~2~O ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 175 _journal_page_last 177 _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 \w-2\q _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) _[local]_cod_data_source_file ab1121.cif _[local]_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_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 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 _journal_paper_doi 10.1107/S0108270194003203