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#$Date: 2022-09-14 19:01:49 +0200 (Wed 14 de Sep de 2022) $
#$Revision: 277836 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010004.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_2010004
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            'Cd O5 Se2'
_chemical_formula_weight         350.32
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 119.38(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.024(3)
_cell_length_b                   11.3190(10)
_cell_length_c                   6.0200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13.96
_cell_measurement_theta_min      7.77
_cell_volume                     476.4(2)
_diffrn_measurement_device       'Enarf-Nonius CAD-4'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1756
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.62
_exptl_absorpt_correction_T_max  1.323
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   ' empirical, DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    4.88
_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         1.93
_refine_diff_density_min         -1.74
_refine_ls_extinction_coef       g=1.8E-8
_refine_ls_extinction_method     ' |Fc|=|Fₒ|(1+gIc) Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1252
_refine_ls_R_factor_obs          2.8
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         3.3
_reflns_number_observed          1252
_reflns_number_total             1756
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1079.cif
_cod_data_source_block           ab1079a
_cod_depositor_comments
;

    Adding symmetry operators
        1/2-x,1/2+y,1/2-z
        1/2+x,1/2-y,1/2+z
    to the list given in _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'C 1 2/c 1';

    b) Calculated summary chemical formula is now the same as given by
       the authors of publication.

    Andrius Merkys
    2014-07-01

;
_cod_original_cell_volume        476.5(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Cd1 O5 Se2'
_cod_database_code               2010004
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,1/2+z
-x,+y,-1/2-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
1/2+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 .000 .58867(3) .250 .00284(3)
Se .14441(5) .14053(3) .61859(6) .00314(3)
O(1) .1978(4) .2774(3) .7229(6) .0045(3)
O(2) .3396(4) .0647(3) .8175(5) .0043(3)
O(3) .000 .0865(5) .750 .0111(6)
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 O(1) 95.60(10) no
O(1) Cd O(2) 98.00(10) no
O(1) Cd O(2) 171.20(10) no
O(1) Cd O(2) 91.20(10) no
O(1) Cd O(2) 91.10(10) no
O(1) Cd O(2) 91.20(10) no
O(1) Cd O(2) 91.10(10) no
O(1) Cd O(2) 98.00(10) no
O(1) Cd O(2) 171.20(10) no
O(2) Cd O(2) 76.20(10) no
O(2) Cd O(2) 166.30(10) no
O(2) Cd O(2) 93.40(10) no
O(2) Cd O(2) 93.40(10) no
O(2) Cd O(2) 82.70(10) no
O(2) Cd O(2) 76.20(10) no
O(1) Se O(2) 103.50(10) no
O(1) Se O(3) 104.8(2) no
O(2) Se O(3) 95.1(2) no
Se O(3) Se 140.3(3) 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 O(1) 2_566 2.258(3) yes
Cd O(2) 5_454 2.285(3) yes
Cd O(2) 6_556 2.313(3) yes
Se O(1) . 1.647(3) yes
Se O(2) . 1.668(3) yes
Se O(3) . 1.801(2) yes
