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_4001571
_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            'Cs8.5 Fe14 K5.71 O80 P20 Rb3.79'
_chemical_formula_weight         4358.23
_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                 110.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.901(3)
_cell_length_b                   16.392(3)
_cell_length_c                   9.827(2)
_cell_measurement_reflns_used    11970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      1.5639
_cell_volume                     2097.6(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17556
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    8.955
_exptl_absorpt_correction_T_max  0.5649
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    3.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+33.8573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                3355
_reflns_number_total             4089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0607482si20060330_094804.cif
_cod_data_source_block           cd5261
_cod_original_cell_volume        2097.7(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'Cs8.50 Fe14 K5.71 O80 P20 Rb3.79'
_cod_database_code               4001571