Structure of an acid neodymium(III) cerium(IV) sulfate hydrate, H~9~Nd~7~Ce~6~(SO~4~)~27~.72.33H~2~O
Barnes, J. C.; Paton, J. D.; Seaward, K. F.; Acta Crystallographica Section C 49 (1993) 2057–2060; doi:10.1107/S0108270193006171

data_2016908
_publ_section_title
;
 Structure of an acid neodymium(III) cerium(IV) sulfate hydrate,
 H~9~Nd~7~Ce~6~(SO~4~)~27~.72.33H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2057
_journal_page_last               2060
_journal_paper_doi               10.1107/S0108270193006171
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'H9 Nd7 Ce6 (S1 O4 )27, 72,33 H2 O'
_chemical_formula_sum            'Ce12 H307.33 Nd14 O360.55 S54'
_chemical_formula_weight         5756.07
_chemical_name_common
'acid neodymium(III)cerium(IV)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                   19.165(3)
_cell_length_b                   19.165(3)
_cell_length_c                   25.060(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_volume                     7971(2)
_computing_cell_refinement       FAST/MADNESS
_computing_data_collection       'FAST/MADNESS Enraf-Nonius (1990) '
_computing_data_reduction        FAST/MADNESS
_computing_molecular_graphics    'PLUTON92 (Spek, 1992)'
_computing_publication_material  SHELXL92
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius FAST 4-circle diffractometer'
_diffrn_measurement_method       'Integration from 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22395
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        negligble
_exptl_absorpt_coefficient_mu    4.410
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            'Greyish yellow'
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_description       'Transparent hexagonal columns'
_exptl_crystal_F_000             5570
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.750
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001F~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   0.601
_refine_ls_goodness_of_fit_obs   0.598
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.676
_refine_ls_restrained_S_obs      0.598
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         -2.626
_refine_ls_shift/esd_mean        0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0978P)^2^+185.6694P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1458
_refine_ls_wR_factor_obs         0.1156
_reflns_number_observed          3500
_reflns_number_total             4318
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1068.cif
_cod_data_source_block           ndce
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 
;
_cod_original_cell_volume        7971.(2)
_cod_original_sg_symbol_H-M      'P 6~3~/m'
_cod_original_formula_sum        'H307.33 Ce12 Nd14 O360.55 S54'
_cod_database_code               2016908