Formation of a 3D Porous Ferric Arsenate Containing Novel Cubane-like Fe4F4 Building Units
Zhuihui Yi; Chao Yang; Wujiong Xia; Xianzhu Xu; Xiao Zhang; Inorganic Chemistry 48 (2009) 9959–9961; doi:10.1021/ic900892q

data_4303438
_publ_section_title
;
Formation of a 3D Porous Ferric Arsenate Containing Novel Cubane-like
Fe4F4 Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9959
_journal_page_last               9961
_journal_paper_doi               10.1021/ic900892q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'As3 F4 Fe4 H9 O16'
_chemical_formula_weight         789.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           215
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_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                   8.0163(9)
_cell_length_b                   8.0163(9)
_cell_length_c                   8.0163(9)
_cell_measurement_temperature    293(2)
_cell_volume                     515.14(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       '\w 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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5097
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    7.639
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0267P)^2^+1.3992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                259
_reflns_number_total             260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900892q_si_002.cif
_cod_data_source_block           b
_cod_original_formula_sum        'H9 As3 F4 Fe4 O16'
_cod_database_code               4303438