(NH~4~)~4~Cd(HSe^IV^O~3~)~2~(Se^VI^O~4~)~2~: a new structure type with kröhnkite-like chains
Kolitsch, Uwe; Acta Crystallographica Section C 60 (2004) i3–i6; doi:10.1107/S0108270103026040

data_2013841
_publ_section_title
;
 (NH~4~)~4~Cd(HSe^IV^O~3~)~2~(Se^VI^O~4~)~2~: a new structure type with
 kr\"ohnkite-like chains
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i3
_journal_page_last               i6
_journal_paper_doi               10.1107/S0108270103026040
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(N H4)4 Cd (H Se O3)2 (Se O4)2'
_chemical_formula_moiety         '4N H4 + , Cd 2+ , 2H Se O3 - , 2Se O4 2-'
_chemical_formula_structural     '(N H4)4 Cd (H Se O3)2 (Se O4)2'
_chemical_formula_sum            'Cd H18 N4 O14 Se4'
_chemical_formula_weight         726.42
_chemical_name_common            'ammonium cadmium selenite selenate'
_chemical_name_systematic
;
tetraammonium cadmium dihydrogenselenite(IV) diselenate(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.05(3)
_cell_angle_beta                 105.02(3)
_cell_angle_gamma                112.61(3)
_cell_formula_units_Z            1
_cell_length_a                   5.7910(10)
_cell_length_b                   7.4110(10)
_cell_length_c                   10.736(2)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.04
_cell_volume                     408.20(17)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics
'ATOMS (Dowty, 1999) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\y and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4514
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.330
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.22
_refine_ls_extinction_coef       0.0173(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.058P)^2^+0.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                2003
_reflns_number_total             2368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1663.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2013841
_cod_database_fobs_code          2013841