#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000291.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
loop_
_publ_author_name
'Carmen Parada'
'Josefina Perles'
'Regino Saez-Puche'
'Caridad Ruiz-Valero'
'Natalia Snejko'
_publ_section_title
;
Crystal growth, Structure and Magnetic Properties of a
New Polymorph of Fe2P2O7
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'Fe2 O7 P2'
_chemical_formula_weight         285.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.516(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.4668(6)
_cell_length_b                   9.8961(13)
_cell_length_c                   5.2077(7)
_cell_measurement_reflns_used    526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      4.45
_cell_volume                     228.22(5)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1711
_diffrn_reflns_theta_max         31.30
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    7.035
_exptl_absorpt_correction_T_max  0.1012
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    4.157
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0414
_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)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                585
_reflns_number_total             684
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4000291
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'
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)
