Redetermination of Sodium Cerium(III) Sulfate Monohydrate, NaCe(SO~4~)~2~.H~2~O
Blackburn, A. C.; Gerkin, R. E.; Acta Crystallographica Section C 51 (1995) 2215–2218; doi:10.1107/S0108270195006135

data_2004102
_publ_section_title
;
 Redetermination of Sodium Cerium(III) Sulfate Monohydrate,
 NaCe(SO~4~)~2~.H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2215
_journal_page_last               2218
_journal_paper_doi               10.1107/S0108270195006135
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Na Ce(S O4)2, H2 O'
_chemical_formula_sum            'Ce H2 Na O9 S2'
_chemical_formula_weight         373.24
_chemical_name_common            'sodium cerium sulfate monohydrate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.019(1)
_cell_length_b                   7.019(1)
_cell_length_c                   12.925(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      16.3
_cell_volume                     551.46(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'by analogy with isomorph'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC5S
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1877
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        '+-1.8% (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.92
_exptl_absorpt_correction_T_max  0.489
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.372
_exptl_crystal_description       'capped hexagonal prism'
_exptl_crystal_F_000             525
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         '1.63; next highest = 0.56'
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_Flack   0.061(29)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_hydrogen_treatment    'noref; see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         831
_refine_ls_R_factor_obs          0.017
_refine_ls_shift/esd_max         '< 0.01'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          831
_reflns_number_total             848
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1102.cif
_cod_data_source_block           NaCe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        551.4(2)
_cod_original_formula_sum        'Ce1 H2 Na1 O9 S2'
_cod_database_code               2004102