#------------------------------------------------------------------------------
#$Date: 2017-03-30 02:25:58 +0200 (jue 30 de mar de 2017) $
#$Revision: 194607 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204651.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_7204651
loop_
_publ_author_name
'Abu-Shandi, Khalid'
'Winkler, Heiner'
'Wu, Biao'
'Janiak, Christoph'
_publ_section_title
;
 Open-framework iron phosphates: Syntheses, structures, sorption
 studies and oxidation catalysisThis article is based (partly) on a
 presentation which will be made at the European Research Conference
 (EURESCO) on "Molecular Crystal Engineering - EuroConference on Design
 and Preparation of Molecular Materials" (Acquafredda di Maratea,
 Italy, 31 May - 5 June 2003) organised by the European Science
 Foundation and supported by the European Commission, Research DG,
 Human Potential Programme, High-Level Scientific Conferences, Contract
 HPCF-CT-2002-00270. This information is the sole responsibility of the
 author(s) and does not reflect the ESF or Community's opinion. The ESF
 and the Community are not responsible for any use that might be made
 of data appearing in this publication.
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              180
_journal_paper_doi               10.1039/b303498d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'Fe2, (PO4)2, OH, NH4, (H2O)2'
_chemical_formula_sum            'Fe2 H9 N O11 P2'
_chemical_formula_weight         372.72
_chemical_name_common
;
Ammonium-(aqua(μ3-hydroxo)bis(μ4-phosphato)diferrate(iii))-hydrate
;
_chemical_name_systematic
;
Ammonium-[aqua(μ3-hydroxo)bis(μ4-phosphato)diferrate(III)]-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.815(2)
_cell_length_b                   9.7225(19)
_cell_length_c                   9.877(2)
_cell_measurement_temperature    223(2)
_cell_volume                     918.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4945
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.7171
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.5522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                1585
_reflns_number_total             1808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303498d.txt
_cod_data_source_block           k2
_cod_depositor_comments
;
 Replacing the "&#x00B5;" substring with the "\m" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        918.9(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'H9 Fe2 N O11 P2'
_cod_database_code               7204651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Fe1 Fe -0.60191(5) -0.26719(5) 0.18679(5) 0.00741(18) Uani 1 1 d . . .
Fe2 Fe -0.38675(5) 0.04474(5) 0.12955(5) 0.00740(18) Uani 1 1 d . . .
P1 P -0.29232(8) -0.18231(9) 0.36910(8) 0.0075(2) Uani 1 1 d . . .
P2 P -0.70365(9) 0.03630(9) 0.14766(9) 0.0075(2) Uani 1 1 d . . .
O1 O -0.2377(2) -0.1683(3) 0.5254(2) 0.0110(5) Uani 1 1 d . . .
O2 O -0.2059(3) -0.2843(3) 0.3050(3) 0.0125(5) Uani 1 1 d . . .
O3 O -0.4456(2) -0.2258(3) 0.3428(3) 0.0117(5) Uani 1 1 d . . .
O4 O -0.2804(3) -0.0398(3) 0.3014(3) 0.0103(5) Uani 1 1 d . . .
O5 O -0.7374(2) 0.0201(3) -0.0122(2) 0.0098(5) Uani 1 1 d . . .
O6 O -0.8117(2) 0.1333(3) 0.1831(2) 0.0102(5) Uani 1 1 d . . .
O7 O -0.5542(2) 0.0928(3) 0.1985(2) 0.0094(5) Uani 1 1 d . . .
O8 O -0.7149(2) -0.1055(3) 0.2146(2) 0.0107(5) Uani 1 1 d . . .
O9 O -0.5014(3) -0.1413(3) 0.0600(2) 0.0094(5) Uani 1 1 d . . .
H9 H -0.451(5) -0.187(5) 0.042(5) 0.014 Uiso 1 1 d . . .
O10 O -0.4946(3) -0.4459(3) 0.1572(3) 0.0182(6) Uani 1 1 d . . .
H10A H -0.428(6) -0.478(6) 0.181(6) 0.027 Uiso 1 1 d . . .
H10B H -0.534(6) -0.504(6) 0.120(6) 0.027 Uiso 1 1 d . . .
O11 O -0.6784(3) -0.6471(3) 0.0354(3) 0.0203(6) Uani 1 1 d . . .
H11A H -0.737(6) -0.599(6) -0.038(6) 0.030 Uiso 1 1 d . . .
H11B H -0.711(6) -0.647(6) 0.094(6) 0.030 Uiso 1 1 d . . .
N1 N -0.4904(4) 0.3088(4) 0.3980(4) 0.0188(7) Uani 1 1 d . . .
H1A H -0.491(6) 0.254(6) 0.352(6) 0.028 Uiso 1 1 d . . .
H1B H -0.424(6) 0.347(6) 0.402(6) 0.028 Uiso 1 1 d . . .
H1C H -0.549(6) 0.370(6) 0.369(5) 0.028 Uiso 1 1 d . . .
H1D H -0.489(5) 0.276(5) 0.482(6) 0.028 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
O1 Fe1 O6 93.52(10) 4 2_345 ?
O1 Fe1 O3 170.77(11) 4 . ?
O6 Fe1 O3 87.88(10) 2_345 . ?
O1 Fe1 O8 93.86(10) 4 . ?
O6 Fe1 O8 87.89(10) 2_345 . ?
O3 Fe1 O8 95.31(11) . . ?
O1 Fe1 O10 83.77(11) 4 . ?
O6 Fe1 O10 89.22(12) 2_345 . ?
O3 Fe1 O10 87.13(12) . . ?
O8 Fe1 O10 176.14(12) . . ?
O1 Fe1 O9 91.48(10) 4 . ?
O6 Fe1 O9 173.97(10) 2_345 . ?
O3 Fe1 O9 87.72(10) . . ?
O8 Fe1 O9 88.42(10) . . ?
O10 Fe1 O9 94.67(12) . . ?
O2 Fe2 O5 99.55(10) 2_455 3_455 ?
O2 Fe2 O4 87.20(11) 2_455 . ?
O5 Fe2 O4 95.49(10) 3_455 . ?
O2 Fe2 O7 92.67(11) 2_455 . ?
O5 Fe2 O7 162.83(10) 3_455 . ?
O4 Fe2 O7 97.12(10) . . ?
O2 Fe2 O9 176.50(10) 2_455 . ?
O5 Fe2 O9 83.76(10) 3_455 . ?
O4 Fe2 O9 93.63(10) . . ?
O7 Fe2 O9 83.85(10) . . ?
O2 Fe2 O9 91.51(11) 2_455 3_455 ?
O5 Fe2 O9 83.69(10) 3_455 3_455 ?
O4 Fe2 O9 178.35(10) . 3_455 ?
O7 Fe2 O9 83.97(10) . 3_455 ?
O9 Fe2 O9 87.71(10) . 3_455 ?
O1 P1 O3 107.95(14) . . ?
O1 P1 O2 111.98(14) . . ?
O3 P1 O2 111.46(15) . . ?
O1 P1 O4 108.24(14) . . ?
O3 P1 O4 109.81(14) . . ?
O2 P1 O4 107.34(14) . . ?
O6 P2 O7 111.51(14) . . ?
O6 P2 O8 109.62(14) . . ?
O7 P2 O8 109.42(14) . . ?
O6 P2 O5 107.25(14) . . ?
O7 P2 O5 109.90(13) . . ?
O8 P2 O5 109.09(14) . . ?
P1 O1 Fe1 145.71(16) . 4_656 ?
P1 O2 Fe2 132.92(16) . 2_445 ?
P1 O3 Fe1 139.43(16) . . ?
P1 O4 Fe2 131.95(15) . . ?
P2 O5 Fe2 127.96(14) . 3_455 ?
P2 O6 Fe1 152.93(16) . 2_355 ?
P2 O7 Fe2 127.51(15) . . ?
P2 O8 Fe1 123.66(14) . . ?
Fe1 O9 Fe2 124.60(12) . . ?
Fe1 O9 Fe2 122.91(11) . 3_455 ?
Fe2 O9 Fe2 92.29(10) . 3_455 ?
Fe1 O9 H9 103(4) . . ?
Fe2 O9 H9 105(4) . . ?
Fe2 O9 H9 107(4) 3_455 . ?
Fe1 O10 H10A 140(5) . . ?
Fe1 O10 H10B 119(4) . . ?
H10A O10 H10B 100(6) . . ?
H11A O11 H11B 108(5) . . ?
H1A N1 H1B 107(6) . . ?
H1A N1 H1C 114(6) . . ?
H1B N1 H1C 101(5) . . ?
H1A N1 H1D 109(6) . . ?
H1B N1 H1D 108(5) . . ?
H1C N1 H1D 117(5) . . ?
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
Fe1 O1 1.940(3) 4 ?
Fe1 O6 1.948(2) 2_345 ?
Fe1 O3 1.959(3) . ?
Fe1 O8 1.978(3) . ?
Fe1 O10 2.086(3) . ?
Fe1 O9 2.142(2) . ?
Fe2 O2 1.935(3) 2_455 ?
Fe2 O5 1.964(2) 3_455 ?
Fe2 O4 1.964(3) . ?
Fe2 O7 1.970(2) . ?
Fe2 O9 2.160(3) . ?
Fe2 O9 2.162(3) 3_455 ?
P1 O1 1.523(2) . ?
P1 O3 1.528(2) . ?
P1 O2 1.531(3) . ?
P1 O4 1.554(3) . ?
P2 O6 1.517(2) . ?
P2 O7 1.542(2) . ?
P2 O8 1.544(3) . ?
P2 O5 1.547(2) . ?
O1 Fe1 1.940(3) 4_656 ?
O2 Fe2 1.935(3) 2_445 ?
O5 Fe2 1.964(2) 3_455 ?
O6 Fe1 1.948(2) 2_355 ?
O9 Fe2 2.162(3) 3_455 ?
O9 H9 0.72(5) . ?
O10 H10A 0.71(6) . ?
O10 H10B 0.74(6) . ?
O11 H11A 0.94(6) . ?
O11 H11B 0.72(6) . ?
N1 H1A 0.70(6) . ?
N1 H1B 0.74(6) . ?
N1 H1C 0.84(6) . ?
N1 H1D 0.89(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O11 0.72(5) 2.29(5) 2.997(4) 171(5) 3_445
O10 H10A O4 0.71(6) 2.10(6) 2.792(4) 162(6) 2_445
O10 H10B O11 0.74(6) 2.03(6) 2.750(4) 167(6) .
O11 H11A O4 0.94(6) 2.06(6) 2.935(4) 155(4) 4
O11 H11B O8 0.72(6) 2.21(6) 2.917(4) 168(6) 2_345
N1 H1A O7 0.70(6) 2.17(6) 2.851(5) 164(6) .
N1 H1B O5 0.74(6) 2.25(6) 2.956(5) 159(5) 4_666
N1 H1C O8 0.84(6) 2.29(6) 2.977(5) 140(5) 2_355
N1 H1D O3 0.89(6) 2.04(6) 2.885(5) 160(5) 3_456
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Fe1 119.7(3) . . . 4_656 ?
O2 P1 O1 Fe1 -3.3(3) . . . 4_656 ?
O4 P1 O1 Fe1 -121.5(3) . . . 4_656 ?
O1 P1 O2 Fe2 36.0(3) . . . 2_445 ?
O3 P1 O2 Fe2 -85.1(2) . . . 2_445 ?
O4 P1 O2 Fe2 154.63(19) . . . 2_445 ?
O1 P1 O3 Fe1 179.3(2) . . . . ?
O2 P1 O3 Fe1 -57.3(3) . . . . ?
O4 P1 O3 Fe1 61.5(3) . . . . ?
O1 Fe1 O3 P1 60.9(8) 4 . . . ?
O6 Fe1 O3 P1 159.8(3) 2_345 . . . ?
O8 Fe1 O3 P1 -112.5(3) . . . . ?
O10 Fe1 O3 P1 70.5(3) . . . . ?
O9 Fe1 O3 P1 -24.3(3) . . . . ?
O1 P1 O4 Fe2 -152.87(18) . . . . ?
O3 P1 O4 Fe2 -35.2(2) . . . . ?
O2 P1 O4 Fe2 86.1(2) . . . . ?
O2 Fe2 O4 P1 169.1(2) 2_455 . . . ?
O5 Fe2 O4 P1 -91.5(2) 3_455 . . . ?
O7 Fe2 O4 P1 76.8(2) . . . . ?
O9 Fe2 O4 P1 -7.5(2) . . . . ?
O9 Fe2 O4 P1 -152(3) 3_455 . . . ?
O6 P2 O5 Fe2 160.77(17) . . . 3_455 ?
O7 P2 O5 Fe2 39.4(2) . . . 3_455 ?
O8 P2 O5 Fe2 -80.6(2) . . . 3_455 ?
O7 P2 O6 Fe1 -62.4(4) . . . 2_355 ?
O8 P2 O6 Fe1 58.9(4) . . . 2_355 ?
O5 P2 O6 Fe1 177.2(3) . . . 2_355 ?
O6 P2 O7 Fe2 -157.90(16) . . . . ?
O8 P2 O7 Fe2 80.66(19) . . . . ?
O5 P2 O7 Fe2 -39.1(2) . . . . ?
O2 Fe2 O7 P2 156.84(19) 2_455 . . . ?
O5 Fe2 O7 P2 21.3(5) 3_455 . . . ?
O4 Fe2 O7 P2 -115.65(19) . . . . ?
O9 Fe2 O7 P2 -22.74(18) . . . . ?
O9 Fe2 O7 P2 65.60(18) 3_455 . . . ?
O6 P2 O8 Fe1 176.22(15) . . . . ?
O7 P2 O8 Fe1 -61.21(19) . . . . ?
O5 P2 O8 Fe1 59.1(2) . . . . ?
O1 Fe1 O8 P2 -90.08(18) 4 . . . ?
O6 Fe1 O8 P2 176.53(18) 2_345 . . . ?
O3 Fe1 O8 P2 88.86(18) . . . . ?
O10 Fe1 O8 P2 -142.0(16) . . . . ?
O9 Fe1 O8 P2 1.30(17) . . . . ?
O1 Fe1 O9 Fe2 152.71(15) 4 . . . ?
O6 Fe1 O9 Fe2 6.7(10) 2_345 . . . ?
O3 Fe1 O9 Fe2 -36.49(15) . . . . ?
O8 Fe1 O9 Fe2 58.89(15) . . . . ?
O10 Fe1 O9 Fe2 -123.43(15) . . . . ?
O1 Fe1 O9 Fe2 32.42(15) 4 . . 3_455 ?
O6 Fe1 O9 Fe2 -113.6(9) 2_345 . . 3_455 ?
O3 Fe1 O9 Fe2 -156.78(15) . . . 3_455 ?
O8 Fe1 O9 Fe2 -61.40(15) . . . 3_455 ?
O10 Fe1 O9 Fe2 116.29(15) . . . 3_455 ?
O2 Fe2 O9 Fe1 -56.2(17) 2_455 . . . ?
O5 Fe2 O9 Fe1 142.62(15) 3_455 . . . ?
O4 Fe2 O9 Fe1 47.48(15) . . . . ?
O7 Fe2 O9 Fe1 -49.30(14) . . . . ?
O9 Fe2 O9 Fe1 -133.48(18) 3_455 . . . ?
O2 Fe2 O9 Fe2 77.3(17) 2_455 . . 3_455 ?
O5 Fe2 O9 Fe2 -83.90(10) 3_455 . . 3_455 ?
O4 Fe2 O9 Fe2 -179.04(9) . . . 3_455 ?
O7 Fe2 O9 Fe2 84.18(10) . . . 3_455 ?
O9 Fe2 O9 Fe2 0.0 3_455 . . 3_455 ?
