data_4000219 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_moiety 'Al2[O3PC2H4PO3](H2O)2F2ú0.51(3)H2O' _chemical_formula_sum 'C2 H4 Al2 F2 O8.51 P2' _chemical_formula_weight 318.11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 4.9387(12) _cell_length_b 12.060(3) _cell_length_c 8.1856(19) _cell_angle_alpha 90.00 _cell_angle_beta 92.045(4) _cell_angle_gamma 90.00 _cell_volume 487.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 4111 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 25.69 _exptl_crystal_description 'plate' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.005 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 2.168 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 316 _exptl_absorpt_coefficient_mu 'not measured' _exptl_absorpt_correction_type 'sadabs' _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.69310 _diffrn_radiation_type 'synchrotron' _diffrn_radiation_source 'synchrotron' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'smart' _diffrn_measurement_method 'smart' _diffrn_reflns_number 4111 _diffrn_reflns_av_R_equivalents 0.0782 _diffrn_reflns_av_sigmaI/netI 0.0780 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 25.69 _reflns_number_total 1042 _reflns_number_gt 690 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1042 _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1227 _refine_ls_R_factor_gt 0.0886 _refine_ls_wR_factor_ref 0.2352 _refine_ls_wR_factor_gt 0.2161 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.302 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O7 O 0.437(4) 0.7500 0.651(2) 0.041(7) Uani 0.51(3) 2 d SP . . H2 H 0.304(18) 0.472(7) 0.449(11) 0.02(2) Uiso 1 1 d . . . H1 H 0.063(13) 0.382(6) 0.435(8) 0.000(17) Uiso 1 1 d . . . Al2 Al 0.2456(6) 0.7500 0.1382(4) 0.0129(8) Uani 1 2 d S . . P1 P 0.0090(4) 0.51753(16) 0.2341(2) 0.0128(6) Uani 1 1 d . . . Al1 Al 0.5000 0.5000 0.0000 0.0096(7) Uani 1 2 d S . . 06 O -0.0002(16) 0.7500 -0.0490(9) 0.0199(17) Uani 1 2 d S . . O1 O 0.2028(9) 0.4582(4) 0.1218(6) 0.0096(11) Uani 1 1 d . . . 05 O 0.5282(18) 0.7500 0.3067(12) 0.035(2) Uani 1 2 d S . . F1 F 0.4428(9) 0.6472(3) 0.0358(5) 0.0169(10) Uani 1 1 d . . . O3 O -0.2820(11) 0.4917(4) 0.1923(6) 0.0184(12) Uani 1 1 d . . . C1 C 0.0820(16) 0.4686(6) 0.4356(9) 0.0156(16) Uani 1 1 d . . . O2 O 0.0536(11) 0.6429(4) 0.2371(6) 0.0170(12) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O7 0.055(15) 0.050(14) 0.018(10) 0.000 0.009(9) 0.000 Al2 0.0173(17) 0.0098(14) 0.0118(16) 0.000 0.0012(13) 0.000 P1 0.0175(11) 0.0128(10) 0.0082(9) 0.0009(7) 0.0006(7) 0.0002(7) Al1 0.0136(15) 0.0108(14) 0.0043(13) -0.0013(11) -0.0007(11) 0.0008(12) 06 0.026(4) 0.014(4) 0.019(4) 0.000 -0.008(3) 0.000 O1 0.010(2) 0.009(2) 0.009(3) 0.0014(18) 0.0017(19) 0.0005(18) 05 0.038(5) 0.028(5) 0.036(5) 0.000 -0.021(4) 0.000 F1 0.021(2) 0.008(2) 0.022(2) -0.0012(17) 0.0067(18) 0.0023(17) O3 0.014(3) 0.031(3) 0.010(3) 0.010(2) -0.001(2) -0.001(2) C1 0.025(4) 0.016(4) 0.006(3) 0.000(3) 0.002(3) 0.003(3) O2 0.028(3) 0.008(3) 0.015(3) 0.001(2) 0.005(2) -0.001(2)