#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005536.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_7005536
loop_
_publ_author_name
'Wiggin, Seth B.'
'Hughes, Robert W.'
'Price, Daniel J.'
'Weller, Mark T.'
_publ_section_title
;
 Iron arsenate frameworks.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2935
_journal_page_last               2941
_journal_paper_doi               10.1039/b702847d
_journal_year                    2007
_chemical_formula_sum            'As2 Fe2 H2 Li2 O10'
_chemical_formula_weight         437.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.669(3)
_cell_angle_beta                 105.318(3)
_cell_angle_gamma                98.160(4)
_cell_formula_units_Z            1
_cell_length_a                   5.2652(3)
_cell_length_b                   5.4841(3)
_cell_length_c                   7.3932(4)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     185.984(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3489
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.770
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.2503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         844
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.8089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                758
_reflns_number_total             844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702847d.txt
_cod_data_source_block           6
_cod_original_cell_volume        185.984(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H2 As2 Fe2 Li2 O10'
_cod_database_code               7005536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Li1 Li 0.5623(15) 0.4372(15) 0.8152(12) 0.0119(15) Uani 1 1 d . . .
O1 O 1.2912(6) 0.2333(6) 0.8876(4) 0.0058(6) Uani 1 1 d U . .
H1 H 0.479(10) 0.727(12) 0.667(9) 0.023(15) Uiso 1 1 d D . .
As1 As 0.94977(8) 0.13337(8) 0.76741(6) 0.00389(15) Uani 1 1 d U . .
Fe2 Fe 0.5000 0.0000 1.0000 0.0039(2) Uani 1 2 d S . .
Fe1 Fe 1.0000 0.5000 0.5000 0.0044(2) Uani 1 2 d S . .
O4 O 0.8415(6) 0.3484(6) 0.6670(4) 0.0060(6) Uani 1 1 d U . .
O3 O 0.8014(6) 0.1744(6) 0.9480(4) 0.0073(6) Uani 1 1 d U . .
O5 O 0.3727(6) 0.6838(6) 0.7209(4) 0.0056(6) Uani 1 1 d D . .
O2 O 0.8377(6) -0.1861(6) 0.5884(5) 0.0065(6) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
As As 0.0499 2.0058 '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
O1 Li1 O5 104.5(4) 1_455 . ?
O1 Li1 O4 136.2(4) 1_455 . ?
O5 Li1 O4 108.8(4) . . ?
O1 Li1 O1 92.8(3) 1_455 2_767 ?
O5 Li1 O1 85.1(3) . 2_767 ?
O4 Li1 O1 117.3(4) . 2_767 ?
O1 Li1 O3 76.3(3) 1_455 . ?
O5 Li1 O3 175.9(4) . . ?
O4 Li1 O3 72.5(3) . . ?
O1 Li1 O3 90.9(3) 2_767 . ?
O1 Li1 As1 105.5(3) 1_455 . ?
O5 Li1 As1 145.1(4) . . ?
O4 Li1 As1 36.34(15) . . ?
O1 Li1 As1 110.8(3) 2_767 . ?
O3 Li1 As1 36.48(13) . . ?
O1 Li1 Li1 48.7(2) 1_455 2_667 ?
O5 Li1 Li1 96.4(4) . 2_667 ?
O4 Li1 Li1 148.0(5) . 2_667 ?
O1 Li1 Li1 44.1(2) 2_767 2_667 ?
O3 Li1 Li1 81.2(3) . 2_667 ?
As1 Li1 Li1 116.9(4) . 2_667 ?
O1 Li1 Fe2 101.2(3) 1_455 1_565 ?
O5 Li1 Fe2 42.14(16) . 1_565 ?
O4 Li1 Fe2 122.6(3) . 1_565 ?
O1 Li1 Fe2 42.95(15) 2_767 1_565 ?
O3 Li1 Fe2 133.9(3) . 1_565 ?
As1 Li1 Fe2 143.6(3) . 1_565 ?
Li1 Li1 Fe2 65.5(3) 2_667 1_565 ?
O1 Li1 Fe2 38.97(17) 1_455 . ?
O5 Li1 Fe2 143.4(3) . . ?
O4 Li1 Fe2 104.6(3) . . ?
O1 Li1 Fe2 92.8(3) 2_767 . ?
O3 Li1 Fe2 37.36(13) . . ?
As1 Li1 Fe2 69.09(16) . . ?
Li1 Li1 Fe2 59.7(3) 2_667 . ?
Fe2 Li1 Fe2 125.1(3) 1_565 . ?
O1 Li1 H1 125.0(10) 1_455 . ?
O5 Li1 H1 21.2(9) . . ?
O4 Li1 H1 88.2(10) . . ?
O1 Li1 H1 89.9(15) 2_767 . ?
O3 Li1 H1 158.6(10) . . ?
As1 Li1 H1 124.5(10) . . ?
Li1 Li1 H1 113.5(12) 2_667 . ?
Fe2 Li1 H1 50.6(14) 1_565 . ?
Fe2 Li1 H1 163.9(11) . . ?
As1 O1 Li1 126.1(3) . 1_655 ?
As1 O1 Fe2 122.13(15) . 1_655 ?
Li1 O1 Fe2 103.5(3) 1_655 1_655 ?
As1 O1 Li1 116.1(2) . 2_767 ?
Li1 O1 Li1 87.2(3) 1_655 2_767 ?
Fe2 O1 Li1 91.6(2) 1_655 2_767 ?
O2 As1 O3 110.92(14) . . ?
O2 As1 O4 110.91(14) . . ?
O3 As1 O4 101.79(14) . . ?
O2 As1 O1 113.49(14) . . ?
O3 As1 O1 107.82(15) . . ?
O4 As1 O1 111.26(14) . . ?
O2 As1 Li1 117.73(19) . . ?
O3 As1 Li1 55.88(19) . . ?
O4 As1 Li1 46.53(18) . . ?
O1 As1 Li1 128.70(19) . . ?
O3 Fe2 O3 180.000(1) 2_657 . ?
O3 Fe2 O5 92.76(12) 2_657 2_667 ?
O3 Fe2 O5 87.24(12) . 2_667 ?
O3 Fe2 O5 87.24(12) 2_657 1_545 ?
O3 Fe2 O5 92.76(12) . 1_545 ?
O5 Fe2 O5 180.0 2_667 1_545 ?
O3 Fe2 O1 84.93(12) 2_657 2_757 ?
O3 Fe2 O1 95.07(12) . 2_757 ?
O5 Fe2 O1 93.30(11) 2_667 2_757 ?
O5 Fe2 O1 86.70(11) 1_545 2_757 ?
O3 Fe2 O1 95.07(12) 2_657 1_455 ?
O3 Fe2 O1 84.93(12) . 1_455 ?
O5 Fe2 O1 86.70(11) 2_667 1_455 ?
O5 Fe2 O1 93.30(11) 1_545 1_455 ?
O1 Fe2 O1 180.000(1) 2_757 1_455 ?
O3 Fe2 Li1 84.01(17) 2_657 1_545 ?
O3 Fe2 Li1 95.99(17) . 1_545 ?
O5 Fe2 Li1 138.71(17) 2_667 1_545 ?
O5 Fe2 Li1 41.29(17) 1_545 1_545 ?
O1 Fe2 Li1 45.42(17) 2_757 1_545 ?
O1 Fe2 Li1 134.58(17) 1_455 1_545 ?
O3 Fe2 Li1 95.99(17) 2_657 2_667 ?
O3 Fe2 Li1 84.01(17) . 2_667 ?
O5 Fe2 Li1 41.29(17) 2_667 2_667 ?
O5 Fe2 Li1 138.71(17) 1_545 2_667 ?
O1 Fe2 Li1 134.58(17) 2_757 2_667 ?
O1 Fe2 Li1 45.42(17) 1_455 2_667 ?
Li1 Fe2 Li1 180.000(2) 1_545 2_667 ?
O3 Fe2 Li1 132.62(16) 2_657 . ?
O3 Fe2 Li1 47.38(16) . . ?
O5 Fe2 Li1 86.41(17) 2_667 . ?
O5 Fe2 Li1 93.59(16) 1_545 . ?
O1 Fe2 Li1 142.44(16) 2_757 . ?
O1 Fe2 Li1 37.56(16) 1_455 . ?
Li1 Fe2 Li1 125.1(3) 1_545 . ?
Li1 Fe2 Li1 54.9(3) 2_667 . ?
O3 Fe2 Li1 47.38(16) 2_657 2_657 ?
O3 Fe2 Li1 132.62(16) . 2_657 ?
O5 Fe2 Li1 93.59(16) 2_667 2_657 ?
O5 Fe2 Li1 86.41(17) 1_545 2_657 ?
O1 Fe2 Li1 37.56(16) 2_757 2_657 ?
O1 Fe2 Li1 142.44(16) 1_455 2_657 ?
Li1 Fe2 Li1 54.9(3) 1_545 2_657 ?
Li1 Fe2 Li1 125.1(3) 2_667 2_657 ?
Li1 Fe2 Li1 180.000(2) . 2_657 ?
O4 Fe1 O4 180.000(1) . 2_766 ?
O4 Fe1 O2 90.80(12) . 2_756 ?
O4 Fe1 O2 89.20(12) 2_766 2_756 ?
O4 Fe1 O2 89.20(12) . 1_565 ?
O4 Fe1 O2 90.80(12) 2_766 1_565 ?
O2 Fe1 O2 180.000(1) 2_756 1_565 ?
O4 Fe1 O5 94.92(12) . 1_655 ?
O4 Fe1 O5 85.08(12) 2_766 1_655 ?
O2 Fe1 O5 84.00(12) 2_756 1_655 ?
O2 Fe1 O5 96.00(12) 1_565 1_655 ?
O4 Fe1 O5 85.08(12) . 2_666 ?
O4 Fe1 O5 94.92(12) 2_766 2_666 ?
O2 Fe1 O5 96.00(12) 2_756 2_666 ?
O2 Fe1 O5 84.00(12) 1_565 2_666 ?
O5 Fe1 O5 180.0 1_655 2_666 ?
As1 O4 Fe1 127.65(15) . . ?
As1 O4 Li1 97.1(3) . . ?
Fe1 O4 Li1 134.4(3) . . ?
As1 O3 Fe2 141.43(18) . . ?
As1 O3 Li1 87.6(2) . . ?
Fe2 O3 Li1 95.3(2) . . ?
Li1 O5 Fe1 114.9(3) . 1_455 ?
Li1 O5 Fe2 96.6(3) . 1_565 ?
Fe1 O5 Fe2 132.06(15) 1_455 1_565 ?
Li1 O5 H1 98(4) . . ?
Fe1 O5 H1 108(4) 1_455 . ?
Fe2 O5 H1 102(4) 1_565 . ?
As1 O2 Fe1 136.07(17) . 1_545 ?
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
Li1 O1 1.987(8) 1_455 ?
Li1 O5 1.998(8) . ?
Li1 O4 2.068(8) . ?
Li1 O1 2.143(8) 2_767 ?
Li1 O3 2.343(8) . ?
Li1 As1 2.827(7) . ?
Li1 Li1 2.850(16) 2_667 ?
Li1 Fe2 3.008(7) 1_565 ?
Li1 Fe2 3.170(8) . ?
Li1 H1 2.26(6) . ?
O1 As1 1.689(3) . ?
O1 Li1 1.987(8) 1_655 ?
O1 Fe2 2.050(3) 1_655 ?
O1 Li1 2.143(8) 2_767 ?
As1 O2 1.681(3) . ?
As1 O3 1.683(3) . ?
As1 O4 1.689(3) . ?
Fe2 O3 1.932(3) 2_657 ?
Fe2 O3 1.932(3) . ?
Fe2 O5 2.031(3) 2_667 ?
Fe2 O5 2.031(3) 1_545 ?
Fe2 O1 2.050(3) 2_757 ?
Fe2 O1 2.050(3) 1_455 ?
Fe2 Li1 3.008(8) 1_545 ?
Fe2 Li1 3.008(8) 2_667 ?
Fe2 Li1 3.170(8) 2_657 ?
Fe1 O4 1.996(3) . ?
Fe1 O4 1.996(3) 2_766 ?
Fe1 O2 2.010(3) 2_756 ?
Fe1 O2 2.010(3) 1_565 ?
Fe1 O5 2.029(3) 1_655 ?
Fe1 O5 2.029(3) 2_666 ?
O5 Fe1 2.029(3) 1_455 ?
O5 Fe2 2.031(3) 1_565 ?
O5 H1 0.83(2) . ?
O2 Fe1 2.010(3) 1_545 ?
