Na~4~Ce(As~2~O~7~)~2~
Belam, W.; Boughzala, H.; Jouini, T.; Acta Crystallographica Section C 53 (1997) 397–399; doi:10.1107/S0108270196007226

data_2006048
_publ_contact_author
;
 Prof. T. Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 Campus Universitaire
 1060 Tunis Tunisia
;
_publ_section_title
;
 Na~4~Ce(As~2~O~7~)~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              397
_journal_page_last               399
_journal_paper_doi               10.1107/S0108270196007226
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Na4 Ce (As2 O7)2'
_chemical_formula_structural     'Na4 Ce (As2 O7)2'
_chemical_formula_sum            'As4 Ce Na4 O14'
_chemical_formula_weight         755.76
_chemical_name_systematic
;
 Cerium Sodium Diarsenate
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.825(3)
_cell_length_b                   10.825(3)
_cell_length_c                   10.184(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1193.4(8)
_computing_cell_refinement
'CAD4-Express (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_collection
'CAD4-Express (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            729
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    15.087
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type
;
  empirique par \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    4.206
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelipipedique
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.897
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.277
_refine_ls_goodness_of_fit_obs   1.362
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_restrained_S_obs      1.362
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         -0.056
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0111P)^2^ + 6.5710P]
 where P = (F~o~^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0579
_refine_ls_wR_factor_obs         0.0548
_reflns_number_observed          413
_reflns_number_total             510
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1161.cif
_cod_data_source_block           bel4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'As4 Ce1 Na4 O14'
_cod_database_code               2006048