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#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010005.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_2010005
loop_
_publ_author_name
'Valkonen, J.'
_publ_section_title
;
 Cadmium diselenite and cadmium hydrogenselenite selenite
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1381
_journal_page_last               1384
_journal_paper_doi               10.1107/S010827019301128X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cd3 H2 O12 Se4'
_chemical_formula_weight         847.05
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 112.620(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.4050(10)
_cell_length_b                   9.147(2)
_cell_length_c                   7.2840(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.66
_cell_measurement_theta_min      7.88
_cell_volume                     578.42(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3743
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.97
_exptl_absorpt_correction_T_max  1.209
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   ' empirical, DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    4.86
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.92
_refine_diff_density_min         -2.43
_refine_ls_extinction_coef       g=1.13E-8
_refine_ls_extinction_method
' |Fc|=|Fₒ|(1+gIc) Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   2.83
_refine_ls_hydrogen_treatment    'H atoms could not be located'
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2579
_refine_ls_R_factor_obs          3.5
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         4.6
_reflns_number_observed          2579
_reflns_number_total             3743
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1079.cif
_cod_data_source_block           ab1079b
_cod_original_cell_volume        578.50(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010005
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cd(1) .65636(4) .36405(5) .12044(6) .00235(3)
Cd(2) .500 .000 .000 .00240(5)
Se(1) .89877(6) .37730(6) .60135(8) .00204(5)
Se(2) .70337(6) .66291(6) -.04285(8) .00195(4)
O(1) .7058(5) .3598(6) .4617(6) .0034(4)
O(2) .9133(6) .2268(6) .7356(8) .0052(6)
O(3) .8829(6) .5171(7) .7564(9) .0083(6)
O(4) .7848(5) .5805(5) .1799(7) .0034(5)
O(5) .5866(5) .5184(5) -.1621(6) .0029(4)
O(6) .5624(5) .7672(5) -.0163(7) .0036(4)
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(1) Cd(1) O(1) 118.9(2) no
O(1) Cd(1) O(2) 82.0(2) no
O(1) Cd(1) O(4) 86.5(2) no
O(1) Cd(1) O(5) 143.6(2) no
O(1) Cd(1) O(5) 73.30(10) no
O(1) Cd(1) O(6) 97.5(2) no
O(1) Cd(1) O(2) 62.0(2) no
O(1) Cd(1) O(4) 128.8(2) no
O(1) Cd(1) O(5) 97.2(2) no
O(1) Cd(1) O(5) 135.50(10) no
O(1) Cd(1) O(6) 73.3(2) no
O(2) Cd(1) O(4) 81.0(2) no
O(2) Cd(1) O(5) 114.7(2) no
O(2) Cd(1) O(5) 154.8(2) no
O(2) Cd(1) O(6) 127.3(2) no
O(4) Cd(1) O(5) 66.20(10) no
O(4) Cd(1) O(5) 92.5(2) no
O(4) Cd(1) O(6) 151.7(2) no
O(5) Cd(1) O(5) 84.0(2) no
O(5) Cd(1) O(6) 96.5(2) no
O(5) Cd(1) O(6) 62.4(2) no
O(1) Cd(2) O(1) 180 no
O(1) Cd(2) O(5) 101.2(2) no
O(1) Cd(2) O(5) 78.8(2) no
O(1) Cd(2) O(6) 74.9(2) no
O(1) Cd(2) O(6) 105.1(2) no
O(1) Cd(2) O(5) 78.8(2) no
O(1) Cd(2) O(5) 101.2(2) no
O(1) Cd(2) O(6) 105.1(2) no
O(1) Cd(2) O(6) 74.9(2) no
O(5) Cd(2) O(5) 180 no
O(5) Cd(2) O(6) 90.3(2) no
O(5) Cd(2) O(6) 89.7(2) no
O(5) Cd(2) O(6) 89.7(2) no
O(5) Cd(2) O(6) 90.3(2) no
O(6) Cd(2) O(6) 180 no
O(1) Se(1) O(2) 95.8(2) no
O(1) Se(1) O(3) 96.8(2) no
O(2) Se(1) O(3) 103.5(3) no
O(4) Se(2) O(5) 96.2(2) no
O(4) Se(2) O(6) 103.1(3) no
O(5) Se(2) O(6) 96.5(2) no
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(1) O(1) . 2.347(5) yes
Cd(1) O(1) 3_554 2.482(5) yes
Cd(1) O(2) 3_554 2.382(5) yes
Cd(1) O(4) . 2.272(5) yes
Cd(1) O(5) . 2.371(4) yes
Cd(1) O(5) 2_665 2.647(5) yes
Cd(1) O(6) 2_665 2.247(4) yes
Cd(2) O(1) 3_554 2.425(5) yes
Cd(2) O(5) 3 2.282(4) yes
Cd(2) O(6) 2_665 2.224(5) yes
Se(1) O(1) . 1.713(4) yes
Se(1) O(2) . 1.663(6) yes
Se(1) O(3) . 1.750(7) yes
Se(2) O(4) . 1.683(4) yes
Se(2) O(5) . 1.725(4) yes
Se(2) O(6) . 1.703(5) yes
