Polymorphism and variable structural dimensionality in the iron(III) phosphate oxalate system: a new polymorph of 3D [Fe2(HPO4)2(C2O4)(H2O)2]·2H2O and the layered material [Fe2(HPO4)2(C2O4)(H2O)2]
Lethbridge, Zoe A. D.; Clarkson, Guy J.; Turner, Scott S.; Walton, Richard I.; Dalton Transactions  (2009) 9176–; doi:10.1039/b911757a

data_7002603
_publ_section_title
;
 Polymorphism and variable structural dimensionality in the iron(III)
 phosphate oxalate system: a new polymorph of 3D
 [Fe2(HPO4)2(C2O4)(H2O)2]&#x00B7;2H2O and the layered material
 [Fe2(HPO4)2(C2O4)(H2O)2]
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9176
_journal_paper_doi               10.1039/b911757a
_journal_year                    2009
_chemical_formula_sum            'C H3 Fe O7 P'
_chemical_formula_weight         213.85
_chemical_name_systematic
;
?
;
_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                97.292(6)
_cell_angle_beta                 101.847(6)
_cell_angle_gamma                106.380(6)
_cell_formula_units_Z            2
_cell_length_a                   5.0365(3)
_cell_length_b                   7.6400(5)
_cell_length_c                   7.6678(6)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      3.54
_cell_volume                     271.62(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2581
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    3.049
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1277
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0265P)^2^+0.1073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                1193
_reflns_number_total             1277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911757a.txt
_cod_data_source_block           zl3
_cod_original_cell_volume        271.62(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002603