#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007038.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_2007038 loop_ _publ_author_name 'B\"aumer, Ulrich' 'Engelen, Bernward' 'M\"uller, Holger' _publ_section_title ; Intralayer Hydrogen Bonding in CdSeO~3~.H~2~O ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 169 _journal_page_last 171 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety CdSeO3,H2O _chemical_formula_structural CdSeO3,H2O _chemical_formula_sum 'Cd H2 O4 Se' _chemical_formula_weight 257.38 _chemical_name_common 'Cadmium selenite monohydrate' _chemical_name_systematic ; Cadmium trioxoxselenate(IV) monohydrate ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.180(2) _cell_length_b 5.8904(8) _cell_length_c 5.0560(5) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 46.68 _cell_measurement_theta_min 10.02 _cell_volume 392.52(9) _computing_cell_refinement 'LSUCR (Evans, Appleman & Handwerker, 1963)' _computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'NRCVAX (Gabe et al., 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1971), ATOMS (Dowty, 1995)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0200 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2265 _diffrn_reflns_theta_max 29.93 _diffrn_reflns_theta_min 3.09 _diffrn_standards_decay_% 1.2 _diffrn_standards_interval_count 300 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 14.696 _exptl_absorpt_correction_T_max 0.116 _exptl_absorpt_correction_T_min 0.054 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews 1968, and spherical (Bond, 1959)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 4.355 _exptl_crystal_density_meas 4.30 _exptl_crystal_density_method pycnometry _exptl_crystal_description 'Transparent prism' _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.150 _refine_diff_density_min -0.821 _refine_ls_extinction_coef 0.0390(14) _refine_ls_extinction_method SHELXL-93 _refine_ls_goodness_of_fit_all 1.290 _refine_ls_goodness_of_fit_obs 1.299 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 39 _refine_ls_number_reflns 609 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.290 _refine_ls_restrained_S_obs 1.299 _refine_ls_R_factor_all 0.0191 _refine_ls_R_factor_obs .0186 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.5112P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.0440 _refine_ls_wR_factor_obs .0438 _reflns_number_observed 595 _reflns_number_total 609 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file sk1149.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'H2 Cd O4 Se' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). '_geom_angle_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2007038 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd .0201(2) .0172(2) .0127(2) .000 -.00231(8) .000 Se .0123(2) .0164(2) .0135(2) .000 -.00066(10) .000 O1 .029(2) .045(2) .0131(11) .000 .0012(11) .000 O2 .0279(10) .0141(8) .0167(7) -.0037(8) .0037(7) -.0009(7) O3 .025(2) .025(2) .0198(13) .000 .0018(10) .000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cd .27185(2) .2500 .40234(5) .01666(12) Uani d S 1 . Cd Se .40643(3) .7500 .48839(7) .01405(13) Uani d S 1 . Se O1 .1357(3) .2500 .6813(6) .0290(7) Uani d S 1 . O O2 .3410(2) .5330(3) .6386(3) .0196(4) Uani d . 1 . O O3 .3980(3) .2500 .0846(6) .0233(6) Uani d S 1 . O H .389(4) .137(8) -.037(8) .034(11) Uiso d . 1 . H 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 Cd O1 . 2.283(3) y Cd O2 . 2.245(2) y Cd O2 7_565 2.245(2) y Cd O2 8_655 2.372(2) y Cd O2 2_564 2.372(2) y Cd O3 . 2.312(3) y Cd Se 2_564 3.1467(5) ? Se O1 2_564 1.649(3) y Se O2 . 1.719(2) y Se O2 7_575 1.719(2) y Se Cd 2_565 3.1467(5) ? O1 Se 2_565 1.649(3) ? O1 O2 2_565 2.660(3) ? O1 O2 8_656 2.660(3) ? O1 O3 2 3.0184(10) ? O1 O3 2_565 3.0183(10) ? O1 O2 8_655 3.042(3) ? O1 O2 2_564 3.042(3) ? O2 Cd 2_565 2.372(2) ? O2 O2 7_575 2.556(4) ? O2 O1 2_564 2.660(3) ? O2 O3 1_556 2.903(3) ? O2 O1 2_565 3.042(3) ? O3 O2 1_554 2.903(3) ? O3 O1 2_554 3.0183(10) ? O3 O1 2_564 3.0183(10) ? O3 H . .91(4) y O3 H 7_565 .91(4) ? H O2 7_564 2.02(4) y O3 O2 7_564 2.903(3) y 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -6 -3 0 -6 2 2 0 -6 2 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 O2 Cd O2 . 7_565 95.93(10) ? O2 Cd O1 . . 89.45(7) ? O2 Cd O1 7_565 . 89.45(7) ? O2 Cd O3 . . 94.46(7) ? O2 Cd O3 7_565 . 94.46(7) ? O1 Cd O3 . . 174.15(11) ? O2 Cd O2 . 8_655 162.62(7) ? O2 Cd O2 7_565 8_655 98.85(5) ? O1 Cd O2 . 8_655 81.62(8) ? O3 Cd O2 . 8_655 93.47(8) ? O2 Cd O2 . 2_564 98.85(5) ? O2 Cd O2 7_565 2_564 162.62(7) ? O1 Cd O2 . 2_564 81.62(8) ? O3 Cd O2 . 2_564 93.47(8) ? O2 Cd O2 8_655 2_564 65.22(10) ? O2 Cd Se . 2_564 131.10(5) ? O2 Cd Se 7_565 2_564 131.10(5) ? O1 Cd Se . 2_564 79.86(8) ? O3 Cd Se . 2_564 94.29(8) ? O2 Cd Se 8_655 2_564 32.61(5) ? O2 Cd Se 2_564 2_564 32.61(5) ? O1 Se O2 2_564 . 104.32(10) y O1 Se O2 2_564 7_575 104.32(10) y O2 Se O2 7_575 . 96.09(13) y O1 Se Cd 2_564 2_565 112.02(12) ? O2 Se Cd 7_575 2_565 48.04(7) ? O2 Se Cd . 2_565 48.04(7) ? Se O1 Cd 2_565 . 147.8(2) ? Se O1 O2 2_565 2_565 38.76(7) ? Cd O1 O2 . 2_565 116.52(13) ? Se O1 O2 2_565 8_656 38.76(7) ? Cd O1 O2 . 8_656 116.52(13) ? O2 O1 O2 2_565 8_656 57.44(10) ? Se O1 O3 2_565 2 95.91(9) ? Cd O1 O3 . 2 90.89(9) ? O2 O1 O3 2_565 2 128.81(11) ? O2 O1 O3 8_656 2 71.88(7) ? Se O1 O3 2_565 2_565 95.91(9) ? Cd O1 O3 . 2_565 90.89(9) ? O2 O1 O3 2_565 2_565 71.88(7) ? O2 O1 O3 8_656 2_565 128.81(11) ? O3 O1 O3 2 2_565 154.7(2) ? Se O1 O2 2_565 8_655 152.03(9) ? Cd O1 O2 . 8_655 50.46(6) ? O2 O1 O2 2_565 8_655 167.0(2) ? O2 O1 O2 8_656 8_655 124.78(8) ? O3 O1 O2 2 8_655 57.24(7) ? O3 O1 O2 2_565 8_655 106.18(10) ? Se O1 O2 2_565 2_564 152.03(9) ? Cd O1 O2 . 2_564 50.46(6) ? O2 O1 O2 2_565 2_564 124.78(8) ? O2 O1 O2 8_656 2_564 167.0(2) ? O3 O1 O2 2 2_564 106.18(10) ? O3 O1 O2 2_565 2_564 57.24(7) ? O2 O1 O2 8_655 2_564 49.68(9) ? Se O2 Cd . . 121.39(9) ? Se O2 Cd . 2_565 99.34(9) ? Cd O2 Cd . 2_565 116.41(9) y Se O2 O2 . 7_575 41.96(7) ? Cd O2 O2 . 7_575 137.96(5) ? Cd O2 O2 2_565 7_575 57.39(5) ? Se O2 O1 . 2_564 36.92(7) ? Cd O2 O1 . 2_564 86.62(7) ? Cd O2 O1 2_565 2_564 107.59(9) ? O2 O2 O1 7_575 2_564 61.28(5) ? Se O2 O3 . 1_556 129.84(11) ? Cd O2 O3 . 1_556 95.28(8) ? Cd O2 O3 2_565 1_556 92.01(8) ? O2 O2 O3 7_575 1_556 125.05(5) ? O1 O2 O3 2_564 1_556 157.12(12) ? Se O2 O1 . 2_565 92.04(8) ? Cd O2 O1 . 2_565 146.42(9) ? Cd O2 O1 2_565 2_565 47.92(7) ? O2 O2 O1 7_575 2_565 65.16(4) ? O1 O2 O1 2_564 2_565 124.78(8) ? O3 O2 O1 1_556 2_565 60.97(6) ? Cd O3 O2 . 7_564 110.71(11) ? Cd O3 O2 . 1_554 110.71(11) ? Cd O3 O1 . 2_554 77.39(8) ? O2 O3 O1 7_564 2_554 61.80(7) ? O2 O3 O1 1_554 2_554 130.40(12) ? Cd O3 O1 . 2_564 77.39(8) ? O2 O3 O1 7_564 2_564 130.40(12) ? O2 O3 O1 1_554 2_564 61.80(7) ? O1 O3 O1 2_554 2_564 154.7(2) ? Cd O3 H . . 112.(3) ? O2 O3 H 7_564 . 13.(3) ? O2 O3 H 1_554 . 82.(3) ? O1 O3 H 2_554 . 52.(3) ? O1 O3 H 2_564 . 143.(3) ? H O H . 7_565 93(5) y O3 H O2 . 7_564 161(4) y O2 O3 O2 7_564 1_554 70.10(10) y _journal_paper_doi 10.1107/S0108270197014042