#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:50:09 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703174.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_7703174
loop_
_publ_author_name
'Salcedo, Inés R'
'Bazaga-García, Montse'
'Cuesta, Ana'
'Losilla, Enrique R.'
'Demadis, Konstantinos D.'
'Olivera-Pastor, Pascual'
'Colodrero, Rosario M. P.'
'Cabeza, Aurelio'
_publ_section_title
;
 NH₃/H₂O-mediated proton conductivity and
 photocatalytic behaviour of Fe(ii)-hydroxyphosphonoacetate and
 M(ii)-substituted derivatives.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3981
_journal_page_last               3988
_journal_paper_doi               10.1039/c9dt04210e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Fe2 O7 P2'
_chemical_formula_weight         285.64
_chemical_name_systematic        'iron(II) pyprophosphate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc (1/2*x,y,-1/2*x+z)'
_space_group_name_H-M_alt        'P 1 21/c 1 (2*a+c,b,c)'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc (1/2*x,y,-1/2*x+z)'
_symmetry_space_group_name_H-M   'P 1 21/c 1 (2*a+c,b,c)'
_audit_creation_date             2019-12-19T16:06
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2019-12-28 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 104.246(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.298(5)
_cell_length_b                   8.4370(32)
_cell_length_c                   8.9932(32)
_cell_measurement_temperature    298
_cell_volume                     978.0(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D8 ADVANCE'
_diffrn_radiation_polarisn_ratio 0.81
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    3.889
_exptl_crystal_description       powder
_pd_block_id                     2019-12-19T16:06|FE-HPAA_700C|PTau-Gd|
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        35.0
_pd_meas_2theta_range_min        2.5
_pd_phase_name                   Fe06Zn04-N2-1000
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        35.01883
_pd_proc_2theta_range_min        2.51883
_pd_proc_info_datetime           2019-12-19T16:06:39
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
      1:    26633.8     2:   -17667.8     3:    9373.68     4:   -5640.90    
      5:    2735.65     6:   -1327.15     7:    1014.48     8:   -60.6324    
      9:   -544.285    10:    655.908    11:   -286.255    12:    314.263    
     13:    574.986    14:   -467.060    15:   -647.985    16:    325.906    
     17:    126.165    18:   -207.851    
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =   21.323
 #4(GP)   =    0.000 #5(LX)   =   10.807 #6(ptec) =     0.00
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0005 #11(H/L) =   0.0005 #12(eta) =   0.5099
 #13(S400 ) =  1.8E-01 #14(S040 ) =  6.3E-01 #15(S004 ) =  7.7E-01
 #16(S220 ) =  4.0E+00 #17(S202 ) =  4.3E-01 #18(S022 ) =  3.4E-01
 #19(S301 ) =  7.5E-02 #20(S103 ) =  2.2E-02 #21(S121 ) =  1.7E+00
 Peak tails are ignored  where the intensity is below 0.0030 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0378
_pd_proc_ls_prof_wR_expected     0.0347
_pd_proc_ls_prof_wR_factor       0.0486
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_restraints     30
_refine_ls_R_Fsqd_factor         0.01844
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.180
_reflns_d_resolution_low         6.444
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_total             312
_cod_data_source_file            c9dt04210e3.cif
_cod_data_source_block           FE-HPAA_700C_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (54 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (38 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703174.cif.
;
_cod_original_cell_volume        977.9(10)
_cod_original_sg_symbol_Hall     -b_2yab
_cod_original_sg_symbol_H-M      'B 21/c'
_cod_database_code               7703174
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
101 +x+1/2,+y,+z+1/2
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y,-z+1/2
-102 +x+1/2,-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_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Fe Fe1 0.3901(5) 0.9451(9) 0.2411(11) 1.0 Uiso 0.0168(16) 8
Fe Fe2 0.3718(6) 0.5602(9) 0.2526(12) 1.0 Uiso 0.0168(16) 8
P P1 0.2677(7) 0.2622(12) 0.0425(11) 1.0 Uiso 0.0168(16) 8
P P2 0.4823(8) 0.2576(12) -0.0469(11) 1.0 Uiso 0.0168(16) 8
O O1 0.3705(12) 0.2854(15) -0.0167(24) 1.0 Uiso 0.0168(16) 8
O O2 0.5594(16) 0.2524(13) 0.1116(11) 1.0 Uiso 0.0168(16) 8
O O3 0.1785(14) 0.2519(13) -0.1040(13) 1.0 Uiso 0.0168(16) 8
O O4 0.2780(11) 0.1084(20) 0.1365(21) 1.0 Uiso 0.0168(16) 8
O O5 0.2539(9) 0.4055(21) 0.1416(16) 1.0 Uiso 0.0168(16) 8
O O6 0.4848(8) 0.1002(19) -0.1324(19) 1.0 Uiso 0.0168(16) 8
O O7 0.5057(8) 0.3980(19) -0.1428(18) 1.0 Uiso 0.0168(16) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Fe 16.0 0.000 0.000 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450
76.8805 1.03690 International_Tables_Vol_C
P 16.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 56.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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
O2 Fe1 O3 78.21(32) 2_655 102_554 n
O2 Fe1 O4 151.8(10) 2_655 1_565 n
O2 Fe1 O6 89.2(9) 2_655 -1_665 n
O2 Fe1 O7 95.3(7) 2_655 -2_576 n
O3 Fe1 O4 95.1(9) 102_554 1_565 n
O3 Fe1 O6 82.5(7) 102_554 -1_665 n
O3 Fe1 O7 159.2(8) 102_554 -2_576 n
O4 Fe1 O6 117.3(8) 1_565 -1_665 n
O4 Fe1 O7 99.4(8) 1_565 -2_576 n
O6 Fe1 O7 77.6(4) -1_665 -2_576 n
O2 Fe2 O3 78.48(32) 2_655 102_554 n
O2 Fe2 O5 157.9(9) 2_655 1_555 n
O2 Fe2 O5 85.0(9) 2_655 -101_565 n
O2 Fe2 O6 93.2(7) 2_655 -2_566 n
O2 Fe2 O7 82.5(7) 2_655 -1_665 n
O3 Fe2 O5 95.3(8) 102_554 1_555 n
O3 Fe2 O5 91.0(9) 102_554 -101_565 n
O3 Fe2 O6 152.7(8) 102_554 -2_566 n
O3 Fe2 O7 74.8(7) 102_554 -1_665 n
O5 Fe2 O5 73.8(5) 1_555 -101_565 n
O5 Fe2 O6 101.2(7) 1_555 -2_566 n
O5 Fe2 O7 116.7(8) 1_555 -1_665 n
O5 Fe2 O6 114.3(8) -101_565 -2_566 n
O5 Fe2 O7 162.7(7) -101_565 -1_665 n
O6 Fe2 O7 78.4(5) -2_566 -1_665 n
O1 P1 O3 105.3(4) 1_555 1_555 n
O1 P1 O4 108.6(5) 1_555 1_555 n
O1 P1 O5 109.2(5) 1_555 1_555 n
O3 P1 O4 111.61(34) 1_555 1_555 n
O3 P1 O5 111.25(34) 1_555 1_555 n
O4 P1 O5 110.6(5) 1_555 1_555 n
O1 P2 O2 106.5(5) 1_555 1_555 n
O1 P2 O6 110.4(5) 1_555 1_555 n
O1 P2 O7 108.0(5) 1_555 1_555 n
O2 P2 O6 110.2(5) 1_555 1_555 n
O2 P2 O7 111.1(5) 1_555 1_555 n
O6 P2 O7 110.6(5) 1_555 1_555 n
P1 O1 P2 161.9(8) 1_555 1_555 n
Fe1 O2 Fe2 101.9(4) 2_645 2_645 n
Fe1 O2 P2 126.8(7) 2_645 1_555 n
Fe2 O2 P2 131.0(8) 2_645 1_555 n
Fe1 O3 Fe2 101.5(4) 102_545 102_545 n
Fe1 O3 P1 125.9(7) 102_443 1_555 n
Fe2 O3 P1 130.1(8) 102_443 1_555 n
Fe1 O4 P1 140.0(10) 1_545 1_555 n
Fe2 O5 Fe2 106.2(5) 1_555 -101_566 n
Fe2 O5 P1 125.7(9) 1_555 1_555 n
Fe2 O5 P1 125.5(8) -101_464 1_555 n
Fe1 O6 Fe2 101.6(5) -1_665 -2_566 n
Fe1 O6 P2 119.5(6) -1_665 1_555 n
Fe2 O6 P2 134.6(8) -2_454 1_555 n
Fe1 O7 Fe2 102.4(5) -2_576 -1_665 n
Fe1 O7 P2 122.5(7) -2_464 1_555 n
Fe2 O7 P2 132.0(6) -1_665 1_555 n
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 O2 2.100(7) 2_655 n
Fe1 O3 2.111(7) 102_555 n
Fe1 O4 2.078(7) 1_565 n
Fe1 O6 2.160(7) -1_665 n
Fe1 O7 2.101(7) -2_565 n
Fe2 O2 2.099(7) 2_655 n
Fe2 O3 2.100(7) 102_555 n
Fe2 O5 2.095(15) 1_555 n
Fe2 O5 2.138(7) -101_464 n
Fe2 O6 2.096(8) -2_555 n
Fe2 O7 2.131(7) -1_665 n
P1 O1 1.597(4) 1_555 n
P1 O3 1.542(4) 1_555 n
P1 O4 1.536(4) 1_555 n
P1 O5 1.540(4) 1_555 n
P2 O1 1.592(4) 1_555 n
P2 O2 1.539(4) 1_555 n
P2 O6 1.539(4) 1_555 n
P2 O7 1.541(4) 1_555 n
O1 P1 1.597(4) 1_555 n
O1 P2 1.592(4) 1_555 n
O2 Fe1 2.100(7) 2_645 n
O2 Fe2 2.099(7) 2_645 n
O2 P2 1.539(4) 1_555 n
O3 Fe1 2.111(7) 102_545 n
O3 Fe2 2.100(7) 102_545 n
O3 P1 1.542(4) 1_555 n
O4 Fe1 2.078(7) 1_545 n
O4 P1 1.536(4) 1_555 n
O5 Fe2 2.095(15) 1_555 n
O5 Fe2 2.138(7) -101_464 n
O5 P1 1.540(4) 1_555 n
O6 Fe1 2.160(7) -1_665 n
O6 Fe2 2.096(8) -2_554 n
O6 P2 1.539(4) 1_555 n
O7 Fe1 2.101(7) -2_564 n
O7 Fe2 2.131(7) -1_665 n
O7 P2 1.541(4) 1_555 n
