Fe(AsO4): A new iron(III) arsenate synthesized from thermal treatment of (NH4)[Fe(AsO4)F]
Bazán, Begoña; Mesa, José L.; Pizarro, José L.; Aguayo, Andrés T.; Arriortua, María I.; Rojo, Teófilo; Chemical Communications (Cambridge, United Kingdom)  (2003) 622–623; doi:10.1039/b210998k

data_7113768
_publ_section_title
;
 Fe(AsO4): A new iron(III) arsenate synthesized from thermal treatment of
 (NH4)[Fe(AsO4)F]
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   5
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              622
_journal_page_last               623
_journal_paper_doi               10.1039/b210998k
_journal_year                    2003
_chemical_formula_sum            'As Fe O4'
_chemical_formula_weight         194.77
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2c 2'
_symmetry_space_group_name_H-M   'I m a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2002-06-06T16:43:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.468(2)
_cell_length_b                   6.5255(11)
_cell_length_c                   10.7678(18)
_cell_measurement_temperature    293(2)
_cell_volume                     946.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3756
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    15.014
_exptl_crystal_density_diffrn    4.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                432
_reflns_number_total             484
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103991
_cod_data_source_file            197540_197541.txt
_cod_data_source_block           nh4525
_cod_database_code               7113768