Hydrothermal Ion Exchange on Submillimeter-Size Single Crystals of a New Iron(III) Phosphate
Becht, Greg; Hwu, Shiou-Jyh; Chemistry of Materials 18 (2006) 4221–; doi:10.1021/cm0607482

data_4001569
_publ_section_title
;
 Hydrothermal Ion Exchange on Submillimeter-Size Single Crystals of a New
 Iron(III) Phosphate
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4221
_journal_paper_doi               10.1021/cm0607482
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Cs0.75 Fe1.08 K0 Na0.64 O6.15 P1.54'
_chemical_formula_weight         320.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            13
_cell_length_a                   13.744(3)
_cell_length_b                   16.502(3)
_cell_length_c                   9.807(2)
_cell_measurement_reflns_used    12289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      2.0000
_cell_volume                     2090.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  molybdenum
_diffrn_measurement_method       dtprofit.ref
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18576
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    7.079
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    3.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1156
_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^)+(0.0000P)^2^+183.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                3559
_reflns_number_total             4091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0607482si20060330_094804.cif
_cod_data_source_block           cd5242
_cod_original_cell_volume        2090.7(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4001569