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_7103990
_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 F Fe H4 N O4'
_chemical_formula_weight         231.81
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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             2002-06-06T16:36:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.270(2)
_cell_length_b                   6.6290(10)
_cell_length_c                   10.8660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     955.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5301
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    9.971
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.3110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                2539
_reflns_number_total             2750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            197540_197541.txt
_cod_data_source_block           feguoks
_cod_original_formula_sum        'H4 As F Fe N O4'
_cod_database_code               7103990