Potassium cerium(III) bis(sulfate) monohydrate, KCe(SO~4~)~2~·H~2~O
Jemmali, Mosbah; Walha, Siwar; Ben Hassen, Rached; Petricek Vaclac; Acta Crystallographica Section C 61 (2005) i73–i75; doi:10.1107/S0108270105006219

data_2015026
_publ_section_title
;
 Potassium cerium(III) bis(sulfate) monohydrate,
 KCe(SO~4~)~2~&#x00B7;H~2~O
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i73
_journal_page_last               i75
_journal_paper_doi               10.1107/S0108270105006219
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'K Ce (S O4)2, H2 O'
_chemical_formula_moiety         'Ce H2 O9 S2, K'
_chemical_formula_sum            'Ce H2 K O9 S2'
_chemical_formula_weight         389.3
_chemical_name_systematic
;
potassium cerium bis(sulfate) monohydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 118.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1163(2)
_cell_length_b                   8.588(4)
_cell_length_c                   10.3823(6)
_cell_measurement_reflns_used    3322
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.02
_cell_volume                     793.5(4)
_computing_cell_refinement       'program (reference)?'
_computing_data_collection       'program (reference)?'
_computing_data_reduction        'Jana2000 (Petricek & Dusek, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg & Berndt, 1999)'
_computing_publication_material  Jana2000
_computing_structure_refinement  Jana2000
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Oxford Instruments point-detector'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3334
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    6.809
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.2580(18)
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.71
_refine_ls_extinction_coef       0.064491
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1729
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.0146
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                1267
_reflns_number_total             1729
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            iz1048.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015026