Synthesis and crystal structures of iron hydrogen phosphates
Redrup, Kate V.; Weller, Mark T.; Dalton Transactions  (2009) 3786–3792; doi:10.1039/b902519g

data_7001236
_publ_section_title
;
 Synthesis and crystal structures of iron hydrogen phosphates
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3786
_journal_page_last               3792
_journal_paper_doi               10.1039/b902519g
_journal_year                    2009
_chemical_formula_sum            'Fe1.5 H2 O5 P'
_chemical_formula_weight         196.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2061(3)
_cell_length_b                   5.2061(3)
_cell_length_c                   12.9609(12)
_cell_measurement_temperature    293(2)
_cell_volume                     351.29(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1338
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    6.614
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.5576
_exptl_crystal_density_diffrn    3.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.749
_refine_ls_shift/su_mean         0.202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                111
_reflns_number_total             128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B902519G.txt
_cod_data_source_block           2007kvb0045
_cod_original_formula_sum        'H2 Fe1.50 O5 P'
_cod_database_code               7001236