#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000291.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_4000291
_journal_name_full 'Chemistry of Materials'
_journal_year    2003
_publ_section_title
;
Crystal growth, Structure and Magnetic Properties of a
New Polymorph of Fe2P2O7
;
loop_
_publ_author_name
	'Carmen Parada'
     'Josefina Perles'
     'Regino Saez-Puche'
     'Caridad Ruiz-Valero'
     'Natalia Snejko'
_chemical_formula_sum 		   'Fe2 O7 P2'
_chemical_formula_weight          285.64
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    'P2(1)/c'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a                    4.4668(6)
_cell_length_b                    9.8961(13)
_cell_length_c                    5.2077(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.516(2)
_cell_angle_gamma                 90.00
_cell_volume                      228.22(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     526
_cell_measurement_theta_min       4.45
_cell_measurement_theta_max       30.92
_exptl_crystal_description        laminar
_exptl_crystal_colour             pale
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       0
_exptl_crystal_density_diffrn     4.157
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              276
_exptl_absorpt_coefficient_mu     7.035
_exptl_absorpt_correction_type    sadabs
_exptl_absorpt_correction_T_min   0.053
_exptl_absorpt_correction_T_max   0.1012
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             1711
_diffrn_reflns_av_R_equivalents   0.0696
_diffrn_reflns_av_sigmaI/netI     0.0562
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          4.12
_diffrn_reflns_theta_max          31.30
_reflns_number_total              684
_reflns_number_gt                 585
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          684
_refine_ls_number_parameters      52
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0495
_refine_ls_R_factor_gt            0.0414
_refine_ls_wR_factor_ref          0.1103
_refine_ls_wR_factor_gt           0.1070
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_restrained_S_all       1.055
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
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 0.90305(13) 0.15662(6) 1.08406(11) 0.0052(2) Uani 1 1 d . . .
P2 P 0.3584(3) 0.11106(12) 0.6570(2) 0.0078(3) Uani 1 1 d . . .
O1 O 0.6184(8) 0.2036(4) 0.7621(6) 0.0114(7) Uani 1 1 d . . .
O2 O 0.7871(8) -0.0411(3) 1.1281(6) 0.0132(7) Uani 1 1 d . . .
O4 O 0.5000 0.0000 0.5000 0.0212(11) Uani 1 2 d S . .
O3 O 1.1195(7) 0.3206(3) 0.9629(6) 0.0104(6) Uani 1 1 d . . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Fe1 0.0052(3) 0.0059(3) 0.0041(3) 0.0008(2) -0.0009(2) -0.0011(2)
P2 0.0069(5) 0.0090(5) 0.0071(5) -0.0009(4) 0.0000(4) 0.0002(4)
O1 0.0098(16) 0.0150(16) 0.0091(14) 0.0011(12) 0.0005(12) -0.0011(12)
O2 0.0138(16) 0.0124(15) 0.0131(15) 0.0025(12) 0.0004(12) -0.0023(13)
O4 0.021(3) 0.019(3) 0.025(3) -0.006(2) 0.006(2) 0.005(2)
O3 0.0089(16) 0.0122(15) 0.0098(14) -0.0010(11) 0.0002(12) -0.0008(11)