#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000486.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000486
loop_
_publ_author_name
'Bazán, B.'
'Mesa, J.L.'
'Pizarro, J.L.'
'Rodríguez-Fernández, J.'
'Sánchez Marcos, J.'
'Roig, A.'
'Molins, E.'
'Arriortua, M.I.'
'Rojo, T.'
_publ_section_title
;
Thermal transformation of (NH4)[Fe(AsO4F] Into The New Textural
Porous Orthorhombic Fe(AsO4) Phase. Crystal Structures, Thermal
Behavior, Spectroscopic and Magnetic Properties. CM040161S
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm040161s
_journal_year                    2004
_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
_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)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0197
_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            5285
_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_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.522(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+0.6370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2529
_reflns_number_total             2740
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P ?'
_cod_original_formula_sum        'H4 As F Fe N O4'
_cod_database_code               4000486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.184544(16) 0.50505(5) 0.95978(4) 0.00556(6) Uani 1 1 d . . .
As2 As -0.00030(2) 0.17761(3) 0.70634(6) 0.00511(6) Uani 1 1 d . . .
Fe1 Fe 0.11282(2) -0.00085(7) 0.95820(7) 0.00604(7) Uani 1 1 d . . .
Fe2 Fe 0.24583(3) 0.25534(7) 0.70569(8) 0.00566(8) Uani 1 1 d . . .
F1 F 0.2231(2) 0.0448(5) 0.8358(2) 0.0111(5) Uani 1 1 d . . .
F2 F 0.2232(3) -0.0326(5) 1.0839(2) 0.0131(5) Uani 1 1 d . . .
O1 O 0.2371(3) 0.0486(6) 0.5784(3) 0.0129(7) Uani 1 1 d . . .
O2 O 0.09987(16) 0.3287(3) 0.6883(3) 0.0106(6) Uani 1 1 d . . .
O3 O 0.11228(18) 0.3024(4) 0.9951(2) 0.0105(5) Uani 1 1 d . . .
O4 O -0.0129(3) 0.0157(6) 0.5903(3) 0.0107(6) Uani 1 1 d . . .
O5 O 0.0120(2) 0.0364(7) 0.8347(3) 0.0132(6) Uani 1 1 d . . .
O6 O -0.10566(15) 0.3153(3) 0.7244(3) 0.0090(5) Uani 1 1 d . . .
O7 O 0.2611(3) 0.4564(6) 0.8383(3) 0.0118(6) Uani 1 1 d . . .
O8 O 0.11079(18) -0.2963(4) 0.9304(3) 0.0127(5) Uani 1 1 d . . .
N1 N 0.1031(3) -0.3165(5) 0.5196(3) 0.0237(7) Uani 1 1 d . . .
N2 N -0.1102(3) 0.7215(5) 0.7710(4) 0.0332(8) Uani 1 1 d . . .
