ACO-Zeotype Iron Aluminum Phosphates with Variable Al/Fe Ratios Controlled by F-Ions
Yanyan Wang; Yi Li; Lei Wang; Jingzhe Zhang; Yan Yan; Jiyang Li; Jihong Yu; Jincheng Wang; Ruren Xu; Inorganic Chemistry 50 (2011) 1820–1825; doi:10.1021/ic102234s

data_4324517
_publ_section_title
;
 ACO-Zeotype Iron Aluminum Phosphates with Variable Al/Fe Ratios
 Controlled by F-Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1820
_journal_page_last               1825
_journal_paper_doi               10.1021/ic102234s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C8 H46.4 Al0.8 F0.8 Fe7.2 N8 O35.2 P8'
_chemical_formula_weight         1504.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_hydrogens   none
_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            1
_cell_length_a                   10.292(2)
_cell_length_b                   10.292(2)
_cell_length_c                   9.629(3)
_cell_measurement_reflns_used    2.80
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      642
_cell_measurement_theta_min      27.54
_cell_volume                     1020.0(4)
_computing_cell_refinement       'Bruker SMART Apex 2'
_computing_data_collection       'Bruker SMART Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 5.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3536
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.7376
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_description       block
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         642
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1293P)^2^+4.3182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                484
_reflns_number_total             642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102234s_si_004.cif
_cod_data_source_block           y
_cod_original_formula_sum        'C8 H46.40 Al0.80 F0.80 Fe7.20 N8 O35.20 P8'
_cod_database_code               4324517