Rubidium Cerium Sulfate Monohydrate, RbCe(SO~4~)~2~.H~2~O
Robinson, Paul D.; Jasty, Shashi; Acta Crystallographica Section C 54 (1998) IUC9800021–; doi:10.1107/S010827019809965X

data_2007374
_publ_section_title
;
 Rubidium Cerium Sulfate Monohydrate, RbCe(SO~4~)~2~.H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800021
_journal_paper_doi               10.1107/S010827019809965X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Rb Ce (S O4)2 , H2 O'
_chemical_formula_moiety         'H2 Ce O9 Rb S2'
_chemical_formula_sum            'Ce H2 O9 Rb S2'
_chemical_formula_weight         435.73
_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                90.00
_cell_angle_beta                 118.586(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.235(4)
_cell_length_b                   8.6448(12)
_cell_length_c                   10.495(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      24.8
_cell_volume                     815.4(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation,1996)
;
_computing_data_reduction
;
TEXSAN PROCESS  (Molecular Structure Corporation, 1997)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
_computing_publication_material
;
TEXSAN, SHELXL-97, and PLATON (Spek, 1990)
;
_computing_structure_refinement  'TEXSAN LS and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
TEXSAN SHELXS97 (Sheldrick, 1990),
TEXSAN DIRDIF (Beurskens, 1984)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w/2\q (rate 4\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1514
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.046
_exptl_absorpt_correction_T_max  0.3420
_exptl_absorpt_correction_T_min  0.2296
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaer & Tompa, 1965'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.549
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.527
_refine_ls_extinction_coef       0.0070(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                1324
_reflns_number_total             1431
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qb0042.cif
_cod_data_source_block           default
_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 
;
_cod_original_cell_volume        815.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H2 Ce O9 Rb S2'
_cod_database_code               2007374