NH~4~Ce(SO~4~)~2~·4H~2~O
Boujelben, Mohamed; Toumi, Mohamed; Mhiri, Tahar; Acta Crystallographica Section E 63 (2007) i144–i145; doi:10.1107/S1600536807024555

data_2213985
_publ_section_title
;
 NH~4~Ce(SO~4~)~2~&#x00B7;4H~2~O
;
_journal_coeditor_code           WM2108
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i144
_journal_page_last               i145
_journal_paper_doi               10.1107/S1600536807024555
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'N H4 Ce (S O4)2 , 4H2 O'
_chemical_formula_structural     '(N H4) Ce (S O4)2 , 4H2 O'
_chemical_formula_sum            'Ce H12 N O12 S2'
_chemical_formula_weight         422.35
_chemical_name_systematic
;
ammonium cerium(III) bis(sulfate) tetrahydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 97.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.673(2)
_cell_length_b                   18.9920(5)
_cell_length_c                   8.808(2)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      1.77
_cell_volume                     1107.2(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_measurement_method       '\f rotation scans with 2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6836
_diffrn_reflns_theta_full        29.961
_diffrn_reflns_theta_max         29.961
_diffrn_reflns_theta_min         2.145
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 1998)'
_exptl_crystal_colour            transparent
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000650
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994; Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x = Fcalc/Fmax
Method = robust weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 0.119E+04 -0.128E+04 956.
Prince, E. (1982). Mathematical Techniques in Crystallography and Materials
Science. New York: Springer-Verlag.
Watkin, D. J. (1994). Acta Cryst. A50, 411--437.
;
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0684
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_reflns_number_total             3225
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1107.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213985
_cod_database_fobs_code          2213985