An Acid Terbium(III) Cerium(IV) Sulfate Hydrate, H~9~Tb~7~Ce~6~(SO~4~)~27~.72.2H~2~O
Barnes, J. C.; Acta Crystallographica Section C 51 (1995) 2466–2469; doi:10.1107/S0108270195009267

data_2004287
_publ_section_title
;
 An Acid Terbium(III) Cerium(IV) Sulfate Hydrate,
 H~9~Tb~7~Ce~6~(SO~4~)~27~.72.2H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2466
_journal_page_last               2469
_journal_paper_doi               10.1107/S0108270195009267
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'H9 Tb7 Ce6 (S O4)27 , 72.2H2 O'
_chemical_formula_sum            'Ce6 H153.66 O180.45 S27 Tb7'
_chemical_formula_weight         5860.86
_chemical_name_common
;
Terbium(III)cerium(IV)hydrogen sulphate hydrate
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.34(4)
_cell_length_b                   19.34(4)
_cell_length_c                   25.688(16)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     8321(2)
_computing_cell_refinement       'FAST-MADNESS system (Enraf-Nonius, 1990)'
_computing_data_collection       'FAST-MADNESS system (Enraf-Nonius, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device
;
Enraf-Nonius CAD-4-FAST area detector diffractometer
;
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30013
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number
;
Intensity  standards  were  not  measured  by  the  area  detector.
Possible  variations are checked by comparing intensities of common
or   symmetry   related  reflections  as  they  occur  during  data
collection.  In this case no variation was noted.
;
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5665
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         6.28
_refine_diff_density_min         -2.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         0.09
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+113.1797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1874
_refine_ls_wR_factor_obs         0.1631
_reflns_number_observed          3324
_reflns_number_total             4400
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1136.cif
_cod_data_source_block           tbce2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+113.1797P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.1059P)^2^+113.1797P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        832.E1(3)
_cod_original_sg_symbol_H-M      P63/m
_cod_original_formula_sum        'H153.66 Ce6 O180.45 S27 Tb7'
_cod_database_code               2004287