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#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/98/2009816.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_2009816
loop_
_publ_author_name
'Valkonen, J.'
_publ_section_title
;
 Cadmium selenite--water (4/3) and two polymorphic forms of cadmium
 selenite
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              991
_journal_page_last               994
_journal_paper_doi               10.1107/S0108270193011278
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cd O3 Se'
_chemical_formula_weight         239.36
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'IntTabIV Tables 2.2B, 2.3.1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.2773(6)
_cell_length_b                   8.085(3)
_cell_length_c                   5.2939(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.40
_cell_measurement_theta_min      6.97
_cell_volume                     268.68(10)
_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       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1006
_diffrn_reflns_theta_max         39.99
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.27
_exptl_absorpt_correction_T_max  1.166
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    5.92
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.65
_refine_diff_density_min         -3.21
_refine_ls_extinction_coef       'g = 6.06x10^-7^'
_refine_ls_extinction_method
'|Fc| = |Fₒ|x(1+gIc) (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_number_parameters     29
_refine_ls_number_reflns         738
_refine_ls_R_factor_obs          2.2
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         2.9
_reflns_number_observed          738
_reflns_number_total             1006
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1066.cif
_cod_data_source_block           ab1066_structure_1_of_3
_cod_original_cell_volume        268.68(9)
_cod_original_formula_sum        'Cd1 O3 Se1'
_cod_database_code               2009816
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-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) .000 .000 .000 .00690(10)
Se(1) .02906(7) .250 .51643(9) .00490(10)
O(1) .0904(7) .250 .2024(7) .0079(6)
O(2) .1743(4) .0871(4) .6308(5) .0091(5)
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) 180.000 no
O(1) Cd(1) O(2) 90.50(10) no
O(1) Cd(1) O(2) 89.50(10) no
O(1) Cd(1) O(2) 84.90(10) no
O(1) Cd(1) O(2) 95.10(10) no
O(1) Cd(1) O(2) 89.50(10) no
O(1) Cd(1) O(2) 90.50(10) no
O(1) Cd(1) O(2) 95.10(10) no
O(1) CD(1) O(2) 84.90(10) no
O(2) Cd(1) O(2) 180.0000 no
O(2) Cd(1) O(2) 85.80(10) no
O(2) Cd(1) O(2) 94.20(10) no
O(2) Cd(1) O(2) 94.20(10) no
O(2) Cd(1) O(2) 85.80(10) no
O(2) Cd(1) O(2) 180.000 no
O(1) Se(1) O(2) 103.00(10) no
O(1) Se(1) O(2) 103.00(10) no
O(2) Se(1) O(2) 100.50(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd(1) O(1) 2.357(2) yes
Cd(1) O(1) 2.357(2) yes
Cd(1) O(2) 2.348(3) yes
Cd(1) O(2) 2.348(3) yes
Cd(1) O(2) 2.271(3) yes
Cd(1) O(2) 2.271(3) yes
Se(1) O(1) 1.706(4) yes
Se(1) O(2) 1.713(3) yes
Se(1) O(2) 1.713(3) yes
