#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103991.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_7103991
loop_
_publ_author_name
'Bazán, Begoña'
'Mesa, José L.'
'Pizarro, José L.'
'Aguayo, Andrés T.'
'Arriortua, María I.'
'Rojo, Teófilo'
_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/[σ²(Fo²)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/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_data_source_file            197540_197541.txt
_cod_data_source_block           nh4525
_cod_database_code               7103991
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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1'
'x+1, -y+1, z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'x-1/2, -y-1/2, -z-1/2'
'-x-1/2, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z'
'x, -y, -z'
'-x, y, -z+1/2'
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 0.17659(3) 0.5 1 0.00620(15) Uani 1 2 d S . .
As2 As 0 0.18076(10) 0.75 0.00416(17) Uani 1 4 d S . .
Fe1 Fe 0.11382(4) 0 1 0.00648(18) Uani 1 2 d S . .
Fe2 Fe 0.25 0.25 0.75 0.0056(2) Uani 1 4 d S . .
O1 O 0.23451(16) 0.0406(3) 0.61442(17) 0.0081(4) Uani 1 1 d . . .
O2 O 0.10980(15) 0.2944(4) 0.4684(2) 0.0121(5) Uani 1 1 d . . .
O3 O 0.1051(2) 0.3128(5) 0.75 0.0089(7) Uani 1 2 d S . .
O4 O 0 0.0260(5) 0.6228(2) 0.0069(6) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 As1 O2 113.95(16) 10_557 8_455 ?
O2 As1 O1 110.68(10) 10_557 3 ?
O2 As1 O1 113.43(11) 8_455 3 ?
O2 As1 O1 113.43(11) 10_557 13_556 ?
O2 As1 O1 110.68(10) 8_455 13_556 ?
O1 As1 O1 92.94(13) 3 13_556 ?
O2 As1 Fe1 123.03(8) 10_557 6_554 ?
O2 As1 Fe1 123.03(8) 8_455 6_554 ?
O1 As1 Fe1 46.47(7) 3 6_554 ?
O1 As1 Fe1 46.47(7) 13_556 6_554 ?
O3 As2 O3 117.3(2) . 7_444 ?
O3 As2 O4 107.97(7) . . ?
O3 As2 O4 107.97(7) 7_444 . ?
O3 As2 O4 107.97(7) . 10_557 ?
O3 As2 O4 107.97(7) 7_444 10_557 ?
O4 As2 O4 107.2(2) . 10_557 ?
O2 Fe1 O2 176.82(13) 8_445 10_557 ?
O2 Fe1 O4 87.02(10) 8_445 10_557 ?
O2 Fe1 O4 90.58(11) 10_557 10_557 ?
O2 Fe1 O4 90.58(11) 8_445 2 ?
O2 Fe1 O4 87.02(10) 10_557 2 ?
O4 Fe1 O4 82.03(11) 10_557 2 ?
O2 Fe1 O1 89.97(9) 8_445 8_445 ?
O2 Fe1 O1 92.54(9) 10_557 8_445 ?
O4 Fe1 O1 175.56(9) 10_557 8_445 ?
O4 Fe1 O1 101.28(8) 2 8_445 ?
O2 Fe1 O1 92.54(9) 8_445 10_557 ?
O2 Fe1 O1 89.97(9) 10_557 10_557 ?
O4 Fe1 O1 101.28(8) 10_557 10_557 ?
O4 Fe1 O1 175.56(9) 2 10_557 ?
O1 Fe1 O1 75.57(11) 8_445 10_557 ?
O2 Fe1 As1 91.59(6) 8_445 6_554 ?
O2 Fe1 As1 91.59(6) 10_557 6_554 ?
O4 Fe1 As1 138.99(6) 10_557 6_554 ?
O4 Fe1 As1 138.99(6) 2 6_554 ?
O1 Fe1 As1 37.78(6) 8_445 6_554 ?
O1 Fe1 As1 37.78(5) 10_557 6_554 ?
O3 Fe2 O3 180.0000(10) . 13_556 ?
O3 Fe2 O1 92.19(9) . . ?
O3 Fe2 O1 87.81(9) 13_556 . ?
O3 Fe2 O1 87.81(9) . 13_556 ?
O3 Fe2 O1 92.19(9) 13_556 13_556 ?
O1 Fe2 O1 180 . 13_556 ?
O3 Fe2 O1 87.81(9) . 6_554 ?
O3 Fe2 O1 92.19(9) 13_556 6_554 ?
O1 Fe2 O1 86.88(12) . 6_554 ?
O1 Fe2 O1 93.12(12) 13_556 6_554 ?
O3 Fe2 O1 92.19(9) . 10_557 ?
O3 Fe2 O1 87.81(9) 13_556 10_557 ?
O1 Fe2 O1 93.12(12) . 10_557 ?
O1 Fe2 O1 86.88(12) 13_556 10_557 ?
O1 Fe2 O1 180 6_554 10_557 ?
As1 O1 Fe2 123.14(12) 13_556 . ?
As1 O1 Fe1 95.75(8) 13_556 10_557 ?
Fe2 O1 Fe1 127.19(11) . 10_557 ?
As1 O2 Fe1 138.51(13) 10_557 10_557 ?
As2 O3 Fe2 136.8(2) . . ?
As2 O4 Fe1 125.00(9) . 2_554 ?
As2 O4 Fe1 125.00(9) . 10_557 ?
Fe1 O4 Fe1 97.97(11) 2_554 10_557 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O2 1.650(2) 10_557 ?
As1 O2 1.650(2) 8_455 ?
As1 O1 1.738(2) 3 ?
As1 O1 1.738(2) 13_556 ?
As1 Fe1 2.8228(8) 6_554 ?
As2 O3 1.657(3) . ?
As2 O3 1.657(3) 7_444 ?
As2 O4 1.702(3) . ?
As2 O4 1.702(3) 10_557 ?
Fe1 O2 1.952(2) 8_445 ?
Fe1 O2 1.952(2) 10_557 ?
Fe1 O4 2.0315(18) 10_557 ?
Fe1 O4 2.0315(18) 2 ?
Fe1 O1 2.057(2) 8_445 ?
Fe1 O1 2.057(2) 10_557 ?
Fe1 As1 2.8228(8) 6_554 ?
Fe2 O3 1.994(3) . ?
Fe2 O3 1.994(3) 13_556 ?
Fe2 O1 2.011(2) . ?
Fe2 O1 2.011(2) 13_556 ?
Fe2 O1 2.011(2) 6_554 ?
Fe2 O1 2.011(2) 10_557 ?
O1 As1 1.738(2) 13_556 ?
O1 Fe1 2.057(2) 10_557 ?
O2 As1 1.650(2) 10_557 ?
O2 Fe1 1.952(2) 10_557 ?
O4 Fe1 2.0315(18) 2_554 ?
O4 Fe1 2.0315(18) 10_557 ?
