A pseudo-merohedrally twinned rare-earth sulfate: K~6~[Ce(HSO~4~)~2~(SO~4~)~4~]·H~2~O, a novel structure type
Barbara M. Casari; Vratislav Langer; Acta Crystallographica Section C 63 (2007) i25–i27; doi:10.1107/S010827010700875X

data_2015890
_publ_section_title
;
 A pseudo-merohedrally twinned rare-earth sulfate:
 K~6~[Ce(HSO~4~)~2~(SO~4~)~4~]&#x00B7;H~2~O, a novel structure type
;
_journal_coeditor_code           FA3068
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i25
_journal_page_last               i27
_journal_paper_doi               10.1107/S010827010700875X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K6 [Ce (H S O4)2 (S O4)4], H2 O'
_chemical_formula_moiety         'Ce H2 K6 O25 S6'
_chemical_formula_structural     'K6 Ce (H SO 4)2 (S O4)4 H2 O'
_chemical_formula_sum            'Ce H2 K6 O25 S6'
_chemical_formula_weight         969.10
_chemical_name_common
'hexapotassium cerium dihydrogensulfate tethrasulfate monohydrate'
_chemical_name_systematic
;
hexapotassium cerium dihydrogensulfate tethrasulfate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2377(2)
_cell_length_b                   19.8722(4)
_cell_length_c                   11.2430(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.83
_cell_measurement_theta_min      1.02
_cell_volume                     2510.75(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43581
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.83
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.410
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.3732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+3.996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                7743
_reflns_number_total             8933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3068.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015890
_cod_database_fobs_code          2015890