Open-framework iron phosphates: Syntheses, structures, sorption studies and oxidation catalysis
Abu-Shandi, Khalid; Winkler, Heiner; Wu, Biao; Janiak, Christoph; CrystEngComm 5 (2003) 180–189; doi:10.1039/b303498d

data_7204652
_publ_section_title
;
 Open-framework iron phosphates: Syntheses, structures, sorption studies
 and oxidation catalysis
;
_journal_coden_ASTM              CRECF4
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              180
_journal_page_last               189
_journal_paper_doi               10.1039/b303498d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '3Fe, (C4N2H12), 3(PO4), HPO4, 1.25H2O'
_chemical_formula_sum            'C4 H13 Fe3 N2 O17.25 P4'
_chemical_formula_weight         656.59
_chemical_name_common
;
H2piperazinedium-(aqua)(\m3-hydrogenphosphato)(tris-\m4-phosphato)-
tri-iron(iii)-0.25hydrate
;
_chemical_name_systematic
;
H2piperazinedium-(aqua)(\m3-hydrogenphosphato)(tris-\m4-phosphato)-
tri-iron(III)-0.25hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.270(4)
_cell_angle_beta                 91.338(4)
_cell_angle_gamma                106.594(4)
_cell_formula_units_Z            2
_cell_length_a                   6.3554(16)
_cell_length_b                   9.166(2)
_cell_length_c                   15.311(4)
_cell_measurement_temperature    213(2)
_cell_volume                     854.5(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7722
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.8181
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.159
_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     330
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0419
_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/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2917
_reflns_number_total             4000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303498d.txt
_cod_data_source_block           k3
_cod_depositor_comments
;
 Replacing the "&#x00B5;" substring with the "\m" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        854.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204652