#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/07/2010793.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_2010793
loop_
_publ_author_name
'Giesber, Henry G.  III'
'Korzenski, Michael B.'
'Pennington, William T.'
'Kolis, Joseph W.'
_publ_section_title
;
 Fe₂P₂O₇(H₂O)₂
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              399
_journal_page_last               400
_journal_paper_doi               10.1107/S0108270199014407
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Fe2 P2 O7 (H2 O)2 '
_chemical_formula_sum            'Fe2 H4 O9 P2'
_chemical_formula_weight         321.7
_chemical_name_systematic        'Iron(II) Diphosphate Dihydrate'
_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_type_scat_source           'International Tables (Cromer & Waber, 1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.400(2)
_cell_length_b                   14.181(3)
_cell_length_c                   7.4160(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      25.09
_cell_volume                     670.0(3)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus)
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Nicolet R 3m/V'
_diffrn_measurement_method       'ω/2-θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0164
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1754
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  .4156
_exptl_absorpt_correction_T_min  .1854
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.188
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'truncated diamonds'
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          .480
_exptl_crystal_size_mid          .240
_exptl_crystal_size_min          .168
_refine_diff_density_max         .548
_refine_diff_density_min         -.582
_refine_ls_extinction_coef       .0000004861(3)
_refine_ls_extinction_method     '(Larson, 1970)'
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0204
_refine_ls_R_factor_gt           .0190
_refine_ls_shift/esd_mean        .003
_refine_ls_shift/su_max          .042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0005F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0309
_refine_ls_wR_factor_ref         .0303
_reflns_number_gt                1454
_reflns_number_total             1547
_reflns_threshold_expression     (F)>4σ(F)
_cod_data_source_file            br1253.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0005F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0005F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        670.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010793
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
'  1/2-x,  1/2+y,  1/2-z'
'  -1/2+x,  -1/2-y,  -1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Fe(1) .73740(10) .60990(10) -.08010(10) .0080(10) Uani ? ?
Fe(2) .04900(10) .24740(10) .34700(10) .0080(10) Uani ? ?
P(1) .75720(10) .41480(10) .14990(10) .0060(10) Uani ? ?
P(2) .56580(10) .31240(10) .42480(10) .0060(10) Uani ? ?
O(1) .7956(2) .51870(10) .1281(2) .0110(10) Uani ? ?
O(2) .9588(2) .35800(10) .1585(2) .0100(10) Uani ? ?
O(3) .5863(2) .37260(10) .0171(2) .0100(10) Uani ? ?
O(4) .6691(2) .40530(10) .3460(2) .0080(10) Uani ? ?
O(5) .7231(2) .23250(10) .4057(2) .0100(10) Uani ? ?
O(6) .3627(2) .29500(10) .3057(2) .0100(10) Uani ? ?
O(7) .5343(2) .33820(10) .6181(2) .0110(10) Uani ? ?
O(8) .7500(3) .50210(10) -.2811(2) .0180(10) Uani ? ?
O(9) .0693(2) .35020(10) .5611(2) 17.0(10) Uani ? ?
H(1) .662(6) .458(3) -.303(5) .062(12) Uani ? ?
H(2) .878(9) .475(4) -.290(7) .12(2) Uani ? ?
H(3) .163(8) .389(3) .536(6) .088(17) Uani ? ?
H(4) .085(7) .330(3) .684(6) .083(15) Uani ? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 1 1
-1 9 1
3 -7 1
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
O(1) Fe(1) O(8) . . 93.30(10) no
O(1) Fe(1) O(2) . 2_765 103.80(10) no
O(8) Fe(1) O(2) . 2_765 82.40(10) no
O(1) Fe(1) O(3) . 2_665 91.10(10) no
O(8) Fe(1) O(3) . 2_665 109.20(10) no
O(2) Fe(1) O(3) 2_765 2_665 160.80(10) no
O(1) Fe(1) O(5) . 3_655 93.10(10) no
O(8) Fe(1) O(5) . 3_655 167.90(10) no
O(2) Fe(1) O(5) 2_765 3_655 86.20(10) no
O(3) Fe(1) O(5) 2_665 3_655 80.80(10) no
O(1) Fe(1) O(6) . 2_665 173.60(10) no
O(8) Fe(1) O(6) . 2_665 86.30(10) no
O(2) Fe(1) O(6) 2_765 2_665 82.50(10) no
O(3) Fe(1) O(6) 2_665 2_665 83.00(10) no
O(5) Fe(1) O(6) 3_655 2_665 88.30(10) no
O(6) Fe(2) O(9) . . 84.30(10) no
O(6) Fe(2) O(2) . 1_455 82.90(10) no
O(9) Fe(2) O(2) . 1_455 88.80(10) no
O(6) Fe(2) O(3) . 4_566 106.30(10) no
O(9) Fe(2) O(3) . 4_566 96.30(10) no
O(2) Fe(2) O(3) 1_455 4_566 169.90(10) no
O(6) Fe(2) O(5) . 1_455 167.10(10) no
O(9) Fe(2) O(5) . 1_455 84.80(10) no
O(2) Fe(2) O(5) 1_455 1_455 89.90(10) no
O(3) Fe(2) O(5) 4_566 1_455 81.90(10) no
O(6) Fe(2) O(7) . 4_565 92.10(10) no
O(9) Fe(2) O(7) . 4_565 172.90(10) no
O(2) Fe(2) O(7) 1_455 4_565 84.60(10) no
O(3) Fe(2) O(7) 4_566 4_565 90.70(10) no
O(5) Fe(2) O(7) 1_455 4_565 97.80(10) no
O(1) P(1) O(2) . . 112.20(10) no
O(1) P(1) O(3) . . 115.40(10) no
O(2) P(1) O(3) . . 112.00(10) no
O(1) P(1) O(4) . . 104.60(10) no
O(2) P(1) O(4) . . 106.70(10) no
O(3) P(1) O(4) . . 105.00(10) no
O(4) P(2) O(5) . . 106.00(10) no
O(4) P(2) O(6) . . 106.30(10) no
O(5) P(2) O(6) . . 111.10(10) no
O(4) P(2) O(7) . . 104.00(10) no
O(5) P(2) O(7) . . 114.50(10) no
O(6) P(2) O(7) . . 114.00(10) no
Fe(1) O(1) P(1) . . 133.50(10) no
P(1) O(2) Fe(1) . 2_765 132.10(10) no
P(1) O(2) Fe(2) . 1_655 126.20(10) no
Fe(1) O(2) Fe(2) 2_765 1_655 97.90(10) no
P(1) O(3) Fe(1) . 2_665 117.10(10) no
P(1) O(3) Fe(2) . 4_665 137.20(10) no
Fe(1) O(3) Fe(2) 2_665 4_665 99.40(10) no
P(1) O(4) P(2) . . 125.90(10) yes
P(2) O(5) Fe(1) . 3_645 125.40(10) no
P(2) O(5) Fe(2) . 1_655 126.60(10) no
Fe(1) O(5) Fe(2) 3_645 1_655 97.90(10) no
Fe(2) O(6) P(2) . . 136.10(10) no
Fe(2) O(6) Fe(1) . 2_665 95.30(10) no
P(2) O(6) Fe(1) . 2_665 120.90(10) no
P(2) O(7) Fe(2) . 4_666 129.30(10) no
Fe(1) O(8) H(1) . . 126(3) no
Fe(1) O(8) H(2) . . 116(3) no
H(1) O(8) H(2) . . 105(5) no
Fe(2) O(9) H(3) . . 106(3) no
Fe(2) O(9) H(4) . . 120(3) no
H(3) O(9) H(4) . . 113(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe(1) O(1) . . 2.022(2) yes
Fe(1) O(8) . . 2.142(2) yes
Fe(1) O(2) . 2_765 2.130(2) yes
Fe(1) O(3) . 2_665 2.181(2) yes
Fe(1) O(5) . 3_655 2.166(2) yes
Fe(1) O(6) . 2_665 2.1970(10) yes
Fe(2) O(6) . . 2.167(2) yes
Fe(2) O(9) . . 2.151(2) yes
Fe(2) O(2) . 1_455 2.144(2) yes
Fe(2) O(3) . 4_566 2.118(2) yes
Fe(2) O(5) . 1_455 2.181(2) yes
Fe(2) O(7) . 4_565 2.081(2) yes
P(1) O(1) . . 1.505(2) yes
P(1) O(2) . . 1.5170(10) yes
P(1) O(3) . . 1.5240(10) yes
P(1) O(4) . . 1.6140(10) yes
P(2) O(4) . . 1.6080(10) yes
P(2) O(5) . . 1.532(2) yes
P(2) O(6) . . 1.5210(10) yes
P(2) O(7) . . 1.5110(10) yes
O(8) H(1) . . .85(4) yes
O(8) H(2) . . .92(6) yes
O(9) H(3) . . .85(5) yes
O(9) H(4) . . .95(4) yes
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_publ_flag
O(8) H(1) O(7) .85(4) 1.95(4) 2.770(4) 162(4) yes
O(8) H(2) . .92(6) . . . no
O(9) H(3) . .85(2) . . . no
O(9) H(4) O(5) .95(4) 2.00(4) 2.898(4) 157(4) yes
