Pb3F5NO3, a Cationic Layered Material for Anion-Exchange
Dat T. Tran; Peter Y. Zavalij; Scott R. J. Oliver; Journal of the American Chemical Society 124 (2002) 3966–3969; doi:10.1021/ja017333w

data_4114732
_publ_section_title
;
 Pb3F5NO3, a Cationic Layered Material for Anion-Exchange
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3966
_journal_page_last               3969
_journal_paper_doi               10.1021/ja017333w
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'F5 N O3 Pb3'
_chemical_formula_weight         778.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.460(2)
_cell_angle_beta                 90.0760(10)
_cell_angle_gamma                95.5170(10)
_cell_formula_units_Z            8
_cell_length_a                   7.3796(6)
_cell_length_b                   12.1470(9)
_cell_length_c                   16.8549(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1478.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12626
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    68.212
_exptl_crystal_density_diffrn    6.995
_exptl_crystal_F_000             2576
_refine_diff_density_max         3.957
_refine_diff_density_min         -2.879
_refine_diff_density_rms         0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     317
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                5105
_reflns_number_total             6968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017333w_s1.cif
_cod_data_source_block           bm
_cod_database_code               4114732