Anion Exchange of the Cationic Layered Material [Pb2F2]2+
Honghan Fei; Catherine H. Pham; Scott R. J. Oliver; Journal of the American Chemical Society 134 (2012) 10729–10732; doi:10.1021/ja3017686

data_4118169
_publ_section_title
;
 Anion Exchange of the Cationic Layered Material [Pb2F2]2+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10729
_journal_page_last               10732
_journal_paper_doi               10.1021/ja3017686
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C5 H6 F2 O4 Pb2'
_chemical_formula_weight         582.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/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            2
_cell_length_a                   4.116(3)
_cell_length_b                   4.116(3)
_cell_length_c                   24.003(15)
_cell_measurement_reflns_used    1704
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      59.034
_cell_measurement_theta_min      10.052
_cell_volume                     406.6(5)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            2168
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    41.367
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.758
_exptl_crystal_description       blade
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0204P)^2^+3.4213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                248
_reflns_number_total             259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3017686_si_002_2.cif
_cod_data_source_block           xsc1125
_cod_original_cell_volume        406.6(4)
_cod_database_code               4118169