NH<sub>3</sub>/H<sub>2</sub>O-mediated proton conductivity and photocatalytic behaviour of Fe(ii)-hydroxyphosphonoacetate and M(ii)-substituted derivatives.
Salcedo, Inés R; Bazaga-García, Montse; Cuesta, Ana; Losilla, Enrique R.; Demadis, Konstantinos D.; Olivera-Pastor, Pascual; Colodrero, Rosario M. P.; Cabeza, Aurelio; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3981–3988; doi:10.1039/c9dt04210e

data_7703174
_publ_section_title
;
 NH<sub>3</sub>/H<sub>2</sub>O-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