Crystal structure of tetraaquatris(perrhenate)cerium(III), Ce(ReO4)3(H2O)4
Carlos Mujica; Daniela Jimenez; Raúl Cardoso-Gil; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 367–; doi:

data_8102996
_publ_section_title
;
 Crystal structure of tetraaquatris(perrhenate)cerium(III),
 Ce(ReO4)3(H2O)4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              367
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         Ce(ReO~4~)~3~(H~2~O)~4~
_chemical_formula_sum            'Ce H8 O16 Re3'
_chemical_formula_weight         962.79
_chemical_name_common            'cerium perrhenate tetrahydrated'
_chemical_name_systematic        tetraaquatris(perrhenate)Cerium(III)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.778(2)
_cell_length_b                   7.512(2)
_cell_length_c                   16.091(3)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.6
_cell_measurement_theta_min      2.9
_cell_volume                     1420.3(5)
_computing_molecular_graphics    'ATOMS 5.07, Eric Dowty, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'phi-Scan, 0.5 degree, 360 Expousures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'STOE IPDS'
_exptl_absorpt_coefficient_mu    15.426
_exptl_absorpt_correction_T_max  0.1076
_exptl_absorpt_correction_T_min  0.0283
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Shape optimization'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.455
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       0.00670(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.046
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                3921
_reflns_number_total             4429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409961.cff
_cod_data_source_block           cro1
_cod_depositor_comments
;
The following corrections have been performed
in the original file before processing it for deposition
(the diff against the Z. Krist. - NCS original is given):

Index: 2009/03/409961.cff
===================================================================
--- 2009/03/409961.cff    (revision 562)
+++ 2009/03/409961.cff    (revision 563)
@@ -146,7 +146,7 @@
 _chemical_name_systematic        tetraaquatris(perrhenate)Cerium(III)
 _chemical_name_common            'cerium perrhenate tetrahydrated'
 _chemical_formula_moiety         Ce(ReO~4~)~3~(H~2~O)~4~
-_chemical_formula_sum            'H~8~ Ce O~16~ Re~3~'
+_chemical_formula_sum            'H8 Ce O16 Re3'
 _chemical_formula_weight         962.79
 
 

Saulius Gra\<zulis
2011-03-03

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H8 Ce O16 Re3'
_cod_database_code               8102996