Crystal structure of Pb3FeF9.H2O
Armel Le Bail; Personal communication to COD  (2015) –; doi:

data_3500022
_publ_section_title
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 Crystal structure of Pb3FeF9.H2O
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2015
_chemical_formula_sum            'F9 Fe H2 O Pb3'
_chemical_formula_weight         866.50
_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
_cell_angle_alpha                98.28(3)
_cell_angle_beta                 94.04(3)
_cell_angle_gamma                90.83(3)
_cell_formula_units_Z            2
_cell_length_a                   5.754(3)
_cell_length_b                   5.939(3)
_cell_length_c                   12.786(6)
_cell_measurement_temperature    293(2)
_cell_volume                     431.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.662
_diffrn_measured_fraction_theta_max 0.662
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2995
_diffrn_reflns_theta_full        37.49
_diffrn_reflns_theta_max         37.49
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    60.609
_exptl_crystal_density_diffrn    6.674
_exptl_crystal_F_000             730
_refine_diff_density_max         4.796
_refine_diff_density_min         -4.614
_refine_diff_density_rms         0.801
_refine_ls_extinction_coef       0.0012(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                1968
_reflns_number_total             2995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Pb3FrF9-H2O.cif
_cod_data_source_block           Pb3FeF9-H2O
_cod_original_formula_sum        'H2 F9 Fe O Pb3'
_cod_database_code               3500022
_cod_database_fobs_code          3500022