(NH~4~)~8~[Ce~2~(SO~4~)~8~] .4H~2~O
Yongkui Shan; Songping D. Huang; Acta Crystallographica Section C 54 (1998) 1744–1745; doi:10.1107/S0108270198007057

data_2007939
_publ_section_title
;
 (NH~4~)~8~[Ce~2~(SO~4~)~8~] .4H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1744
_journal_page_last               1745
_journal_paper_doi               10.1107/S0108270198007057
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(N H4)8 [Ce2 (S O4)8] , 4H2 O'
_chemical_formula_structural     '(N H4)8 [Ce2 (S O4)8] , 4H2 O'
_chemical_formula_sum            'Ce2 H40 N8 O36 S8'
_chemical_formula_weight         1265.07
_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'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 110.3630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6472(7)
_cell_length_b                   11.3613(6)
_cell_length_c                   13.6908(7)
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      1.59
_cell_volume                     1844.28(17)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9837
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'via simulated \y scans (SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1256.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       '3.2(4) \\times 10^-7^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.942
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.027
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00078|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.035
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                3179
_reflns_number_total             3874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1130.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'empirical ' changed to
'empirical' 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 

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 
;
_cod_original_cell_volume        1844.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H40 Ce2 N8 O36 S8 '
_cod_database_code               2007939