New Iron(III) Phosphate Phases: Crystal Structure and Electrochemical and Magnetic Properties
Yanning Song; Peter Y. Zavalij; Masatsugu Suzuki; M. Stanley Whittingham; Inorganic Chemistry 41 (2002) 5778–5786; doi:10.1021/ic025688q

data_6000577
_publ_section_title
;
New Iron(III) Phosphate Phases: Crystal Structure and Electrochemical and
Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5778
_journal_page_last               5786
_journal_paper_doi               10.1021/ic025688q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'Fe P O4'
_chemical_formula_sum            'Fe O4 P'
_chemical_formula_weight         150.82
_chemical_name_common            'Iron Phospphate'
_chemical_name_systematic        'Iron Phospphate'
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 95.708(9)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.4802(6)
_cell_length_b                   7.4802(8)
_cell_length_c                   8.0537(10)
_cell_measurement_temperature    295
_cell_volume                     328.51(12)
_computing_cell_refinement       WinCSD
_computing_publication_material  'WinCSD (Akeslrud et al, 1993)'
_computing_structure_refinement  GSAS
_computing_structure_solution    DLS
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 scintillation
_diffrn_measurement_device       'Rigaku rotating anode TTRAX'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  RS
_diffrn_radiation_probe          x-ray
_exptl_absorpt_coefficient_mu    5.01
_exptl_crystal_density_diffrn    3.0492(1)
_exptl_crystal_F_000             292
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  pale
_pd_char_particle_morphology     plate
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        50.0
_pd_meas_2theta_range_min        5.0
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        37.59
_pd_proc_2theta_range_min        5.0
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.0516
_pd_proc_ls_prof_wR_expected     0.0205
_pd_proc_ls_prof_wR_factor       0.0686
_pd_spec_mounting                'packed powder pellet'
_pd_spec_shape                   flat
_refine_ls_goodness_of_fit_all   4.63
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     38
_refine_ls_number_restraints     4
_refine_ls_shift/esd_max         0.10
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/Yi'
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        1.102
_reflns_d_resolution_low         5.468
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_observed          506
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Yi' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/Yi'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               6000577