Un nouveau diarséniate Cs~3~Fe~2~(AsO~4~)~3~ à environnement exclusivement pentagonal du fer
Ouerfelli, Najoua; Zid, Mohamed Faouzi; Jouini, Tahar; Acta Crystallographica Section E 61 (2005) i165–i167; doi:10.1107/S1600536805021616

data_2206406
_publ_section_title
;
 Un nouveau diars\'eniate Cs~3~Fe~2~(AsO~4~)~3~ \`a environnement
 exclusivement pentagonal du fer
;
_journal_coeditor_code           DN6220
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i165
_journal_page_last               i167
_journal_paper_doi               10.1107/S1600536805021616
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs3 Fe2 (As O4)3'
_chemical_formula_moiety         'As3 Fe2 O12 , 3Cs'
_chemical_formula_structural     'Cs3 Fe2 (As O4)3'
_chemical_formula_sum            'As3 Cs3 Fe2 O12'
_chemical_formula_weight         927.19
_chemical_name_systematic
;
tricesium diiron(III) tris(arsenate)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.893(4)
_cell_length_b                   11.214(3)
_cell_length_c                   6.5730(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1392.6(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1249
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.11
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.938
_exptl_absorpt_correction_T_max  0.161
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.749
_refine_ls_extinction_coef       0.00270(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0269P)^2^+8.8431P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                982
_reflns_number_total             1127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6220.cif
_cod_data_source_block           I
_cod_database_code               2206406
_cod_database_fobs_code          2206406