Cadmium diselenite and cadmium hydrogenselenite selenite
Valkonen, J.; Acta Crystallographica Section C 50 (1994) 1381–1384; doi:10.1107/S010827019301128X

data_2010004
_publ_section_title
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 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       2\q/\w
_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     ' |F~c~|=|F~o~|(1+gI~c~) 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

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_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