#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/26/2222666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222666
loop_
_publ_author_name
'Hidouri, Mourad'
'Ben Amara, Mongi'
_publ_section_title
;
 The iron phosphate CaFe₃(PO₄)₃O
;
_journal_coeditor_code           ER2067
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i66
_journal_paper_doi               10.1107/S160053680902827X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ca Fe3 (P O4)3 O'
_chemical_formula_moiety         'Fe3 O13 P3, Ca'
_chemical_formula_sum            'Ca Fe3 O13 P3'
_chemical_formula_weight         508.54
_chemical_name_systematic
;
calcium triiron(III) tris(phosphate) oxide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.03(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.521(2)
_cell_length_b                   6.330(2)
_cell_length_c                   10.160(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      8.91
_cell_volume                     476.3(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    ' DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2072
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.632
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.590
_refine_ls_extinction_coef       0.173(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0306
_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)+(0.0585P)²+0.6592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1412
_reflns_number_total             1493
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            er2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Ca1 Fe3 O13 P3'
_cod_database_code               2222666
_cod_database_fobs_code          2222666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca 0.66161(10) -0.2500 0.19595(7) 0.00891(18) Uani d S 1 . .
Fe Fe1 0.0000 -0.5000 0.0000 0.00627(16) Uani d S 1 . .
Fe Fe2 -0.64926(7) -0.7500 0.20179(5) 0.00561(16) Uani d S 1 . .
Fe Fe3 -0.21388(7) -0.7500 0.43643(5) 0.00684(16) Uani d S 1 . .
P P1 -0.31703(11) -0.7500 0.11247(8) 0.0052(2) Uani d S 1 . .
O O11 -0.5087(3) -0.7500 0.0310(2) 0.0081(5) Uani d S 1 . .
O O12 -0.3598(3) -0.7500 0.2566(3) 0.0080(5) Uani d S 1 . .
O O13 -0.2107(2) -0.5489(3) 0.09386(18) 0.0083(3) Uani d . 1 . .
P P2 0.26341(12) -0.2500 0.23940(9) 0.0054(2) Uani d S 1 . .
O O21 0.0855(3) -0.2500 0.1340(3) 0.0084(5) Uani d S 1 . .
O O22 0.2123(4) -0.2500 0.3770(3) 0.0130(5) Uani d S 1 . .
O O23 0.3790(2) -0.4390(3) 0.21363(18) 0.0091(3) Uani d . 1 . .
P P3 0.21762(12) -0.7500 0.48890(9) 0.0064(2) Uani d S 1 . .
O O31 0.0256(4) -0.7500 0.4084(3) 0.0140(5) Uani d S 1 . .
O O32 0.3513(4) -0.7500 0.3933(3) 0.0119(5) Uani d S 1 . .
O O33 -0.2479(3) -1.0599(3) 0.41460(18) 0.0116(4) Uani d . 1 . .
O O -0.8765(3) -0.7500 0.0924(2) 0.0070(5) Uani d S 1 . .
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 0.0060 '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'
Ca Ca 0.2262 0.3064 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 1 5
-3 -2 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Ca O13 3_545 1_655 75.42(7) ?
O11 Ca O13 3_545 4_655 75.42(7) ?
O13 Ca O13 1_655 4_655 102.03(10) ?
O11 Ca O23 3_545 . 78.17(9) ?
O13 Ca O23 1_655 . 93.59(8) ?
O13 Ca O23 4_655 . 144.58(7) ?
O11 Ca O23 3_545 4 78.17(9) ?
O13 Ca O23 1_655 4 144.58(7) ?
O13 Ca O23 4_655 4 93.59(8) ?
O23 Ca O23 . 4 57.88(11) ?
O11 Ca O33 3_545 1_665 149.65(5) ?
O13 Ca O33 1_655 1_665 133.04(8) ?
O13 Ca O33 4_655 1_665 86.46(7) ?
O23 Ca O33 . 1_665 105.74(8) ?
O23 Ca O33 4 1_665 78.93(9) ?
O11 Ca O33 3_545 4_645 149.65(5) ?
O13 Ca O33 1_655 4_645 86.46(7) ?
O13 Ca O33 4_655 4_645 133.04(8) ?
O23 Ca O33 . 4_645 78.93(9) ?
O23 Ca O33 4 4_645 105.74(8) ?
O33 Ca O33 1_665 4_645 57.20(9) ?
O11 Ca P2 3_545 . 79.81(9) ?
O13 Ca P2 1_655 . 121.53(5) ?
O13 Ca P2 4_655 . 121.53(5) ?
O33 Ca P2 1_665 . 89.64(8) ?
O33 Ca P2 4_645 . 89.64(8) ?
O11 Ca P3 3_545 3_646 168.11(7) ?
O13 Ca P3 1_655 3_646 111.42(6) ?
O13 Ca P3 4_655 3_646 111.42(6) ?
O23 Ca P3 . 3_646 91.45(7) ?
O23 Ca P3 4 3_646 91.45(7) ?
P2 Ca P3 . 3_646 88.29(7) ?
O11 Ca P1 3_545 1_655 77.77(2) ?
O13 Ca P1 1_655 1_655 25.99(5) ?
O13 Ca P1 4_655 1_655 126.71(6) ?
O23 Ca P1 . 1_655 68.54(6) ?
O23 Ca P1 4 1_655 124.46(6) ?
O33 Ca P1 1_665 1_655 132.14(5) ?
O33 Ca P1 4_645 1_655 75.48(5) ?
P2 Ca P1 . 1_655 97.38(2) ?
P3 Ca P1 3_646 1_655 104.01(2) ?
O11 Ca P1 3_545 1_665 77.77(2) ?
O13 Ca P1 1_655 1_665 126.71(6) ?
O23 Ca P1 . 1_665 124.46(6) ?
O23 Ca P1 4 1_665 68.54(6) ?
O33 Ca P1 1_665 1_665 75.48(5) ?
O33 Ca P1 4_645 1_665 132.14(5) ?
P2 Ca P1 . 1_665 97.38(2) ?
P3 Ca P1 3_646 1_665 104.01(2) ?
P1 Ca P1 1_655 1_665 148.58(4) ?
O Fe1 O 3_445 1_655 180.0 ?
O Fe1 O13 3_445 . 90.27(10) ?
O Fe1 O13 1_655 . 89.73(10) ?
O Fe1 O13 3_445 3_545 89.73(10) ?
O Fe1 O13 1_655 3_545 90.27(10) ?
O13 Fe1 O13 . 3_545 180.0 ?
O Fe1 O21 3_445 3_545 103.14(9) ?
O Fe1 O21 1_655 3_545 76.86(9) ?
O13 Fe1 O21 . 3_545 90.79(9) ?
O13 Fe1 O21 3_545 3_545 89.21(9) ?
O Fe1 O21 3_445 . 76.86(9) ?
O Fe1 O21 1_655 . 103.14(9) ?
O13 Fe1 O21 . . 89.21(9) ?
O13 Fe1 O21 3_545 . 90.79(9) ?
O21 Fe1 O21 3_545 . 180.0 ?
O Fe2 O32 . 1_455 115.92(13) ?
O Fe2 O23 . 1_455 96.52(5) ?
O32 Fe2 O23 1_455 1_455 87.58(6) ?
O Fe2 O23 . 4_445 96.52(5) ?
O32 Fe2 O23 1_455 4_445 87.58(6) ?
O23 Fe2 O23 1_455 4_445 166.93(11) ?
O Fe2 O12 . . 158.95(11) ?
O32 Fe2 O12 1_455 . 85.13(12) ?
O23 Fe2 O12 1_455 . 83.75(5) ?
O23 Fe2 O12 4_445 . 83.75(5) ?
O Fe2 O11 . . 92.67(12) ?
O32 Fe2 O11 1_455 . 151.41(11) ?
O23 Fe2 O11 1_455 . 89.23(6) ?
O23 Fe2 O11 4_445 . 89.23(6) ?
O12 Fe2 O11 . . 66.28(11) ?
O Fe2 P1 . . 125.58(10) ?
O32 Fe2 P1 1_455 . 118.50(10) ?
O23 Fe2 P1 1_455 . 85.83(5) ?
O23 Fe2 P1 4_445 . 85.83(5) ?
O31 Fe3 O22 . 3_546 108.28(14) ?
O31 Fe3 O12 . . 104.83(13) ?
O22 Fe3 O12 3_546 . 146.89(12) ?
O31 Fe3 O33 . . 95.26(6) ?
O22 Fe3 O33 3_546 . 95.17(6) ?
O12 Fe3 O33 . . 81.70(6) ?
O31 Fe3 O33 . 4_545 95.26(6) ?
O22 Fe3 O33 3_546 4_545 95.17(6) ?
O12 Fe3 O33 . 4_545 81.70(6) ?
O33 Fe3 O33 . 4_545 162.15(12) ?
O13 P1 O13 . 4_545 112.33(16) ?
O13 P1 O11 . . 113.29(9) ?
O13 P1 O11 4_545 . 113.29(9) ?
O13 P1 O12 . . 108.34(9) ?
O13 P1 O12 4_545 . 108.34(9) ?
O11 P1 O12 . . 100.34(15) ?
O13 P1 Fe2 . . 123.62(8) ?
O13 P1 Fe2 4_545 . 123.62(8) ?
O11 P1 Fe2 . . 50.73(11) ?
O12 P1 Fe2 . . 49.61(11) ?
O13 P1 Ca . 1_455 44.13(8) ?
O13 P1 Ca 4_545 1_455 151.82(9) ?
O11 P1 Ca . 1_455 93.19(4) ?
O12 P1 Ca . 1_455 74.294(19) ?
Fe2 P1 Ca . 1_455 80.22(2) ?
O13 P1 Ca . 1_445 151.82(9) ?
O13 P1 Ca 4_545 1_445 44.13(8) ?
O11 P1 Ca . 1_445 93.19(4) ?
O12 P1 Ca . 1_445 74.294(19) ?
Fe2 P1 Ca . 1_445 80.22(2) ?
Ca P1 Ca 1_455 1_445 148.58(4) ?
P1 O11 Fe2 . . 96.36(14) ?
P1 O11 Ca . 3_545 140.38(15) ?
Fe2 O11 Ca . 3_545 123.26(13) ?
P1 O12 Fe3 . . 134.77(17) ?
P1 O12 Fe2 . . 97.02(14) ?
Fe3 O12 Fe2 . . 128.22(14) ?
P1 O13 Fe1 . . 131.13(12) ?
P1 O13 Ca . 1_455 109.88(10) ?
Fe1 O13 Ca . 1_455 118.97(9) ?
O22 P2 O23 . 4 113.70(10) ?
O22 P2 O23 . . 113.70(10) ?
O23 P2 O23 4 . 103.06(16) ?
O22 P2 O21 . . 107.95(17) ?
O23 P2 O21 4 . 109.13(10) ?
O23 P2 O21 . . 109.13(10) ?
O22 P2 Ca . . 122.57(13) ?
O23 P2 Ca 4 . 51.94(8) ?
O23 P2 Ca . . 51.94(8) ?
O21 P2 Ca . . 129.47(12) ?
P2 O21 Fe1 . . 124.75(8) ?
P2 O21 Fe1 . 2 124.75(8) ?
Fe1 O21 Fe1 . 2 96.97(11) ?
P2 O22 Fe3 . 3_546 165.2(2) ?
P2 O23 Fe2 . 1_655 136.88(12) ?
P2 O23 Ca . . 98.94(11) ?
Fe2 O23 Ca 1_655 . 124.12(9) ?
O32 P3 O31 . . 109.09(17) ?
O32 P3 O33 . 2_556 111.49(11) ?
O31 P3 O33 . 2_556 111.12(11) ?
O32 P3 O33 . 3_536 111.49(11) ?
O31 P3 O33 . 3_536 111.12(11) ?
O33 P3 O33 2_556 3_536 102.43(16) ?
O32 P3 Ca . 3_646 122.83(13) ?
O31 P3 Ca . 3_646 128.08(12) ?
O33 P3 Ca 2_556 3_646 51.28(8) ?
O33 P3 Ca 3_536 3_646 51.28(8) ?
P3 O31 Fe3 . . 139.66(19) ?
P3 O32 Fe2 . 1_655 139.08(19) ?
P3 O33 Fe3 3_536 . 134.20(12) ?
P3 O33 Ca 3_536 1_445 100.10(10) ?
Fe3 O33 Ca . 1_445 125.55(9) ?
Fe2 O Fe1 . 2_445 125.79(7) ?
Fe2 O Fe1 . 1_455 125.79(7) ?
Fe1 O Fe1 2_445 1_455 105.66(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca O11 3_545 2.391(3) ?
Ca O13 1_655 2.434(2) ?
Ca O13 4_655 2.434(2) ?
Ca O23 . 2.473(3) ?
Ca O23 4 2.473(3) ?
Ca O33 1_665 2.514(2) ?
Ca O33 4_645 2.514(2) ?
Ca P2 . 3.102(4) ?
Ca P3 3_646 3.1724(16) ?
Ca P1 1_655 3.2878(10) ?
Ca P1 1_665 3.2878(10) ?
Fe1 O 3_445 1.9860(17) ?
Fe1 O 1_655 1.9860(17) ?
Fe1 O13 . 2.011(2) ?
Fe1 O13 3_545 2.011(2) ?
Fe1 O21 3_545 2.1135(18) ?
Fe1 O21 . 2.1135(18) ?
Fe2 O . 1.870(3) ?
Fe2 O32 1_455 1.945(3) ?
Fe2 O23 1_455 1.981(2) ?
Fe2 O23 4_445 1.981(2) ?
Fe2 O12 . 2.151(4) ?
Fe2 O11 . 2.183(3) ?
Fe2 P1 . 2.803(3) ?
Fe3 O31 . 1.872(4) ?
Fe3 O22 3_546 1.894(3) ?
Fe3 O12 . 1.960(3) ?
Fe3 O33 . 1.986(2) ?
Fe3 O33 4_545 1.986(2) ?
P1 O13 . 1.532(2) ?
P1 O13 4_545 1.532(2) ?
P1 O11 . 1.532(3) ?
P1 O12 . 1.554(3) ?
P1 Ca 1_455 3.2878(10) ?
P1 Ca 1_445 3.2878(10) ?
O11 Ca 3_545 2.391(3) ?
O13 Ca 1_455 2.434(2) ?
P2 O22 . 1.513(3) ?
P2 O23 4 1.528(2) ?
P2 O23 . 1.528(2) ?
P2 O21 . 1.561(3) ?
O21 Fe1 2 2.1135(18) ?
O22 Fe3 3_546 1.894(3) ?
O23 Fe2 1_655 1.981(2) ?
P3 O32 . 1.515(3) ?
P3 O31 . 1.530(3) ?
P3 O33 2_556 1.544(2) ?
P3 O33 3_536 1.544(2) ?
P3 Ca 3_646 3.1724(16) ?
O32 Fe2 1_655 1.945(3) ?
O33 P3 3_536 1.544(2) ?
O33 Ca 1_445 2.514(2) ?
O Fe1 2_445 1.9860(17) ?
O Fe1 1_455 1.9860(17) ?
