; Chemistry of Materials  (2004) –; doi:10.1021/cm0353005

data_4000411
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0353005
_journal_year                    2004
_chemical_formula_moiety         'C7 H11 Al4 F N2 O16.50 P4'
_chemical_formula_sum            'C7 H11 Al4 F N2 O16.5 P4'
_chemical_formula_weight         637.98
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.849(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.759(3)
_cell_length_b                   13.8214(18)
_cell_length_c                   14.2237(18)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      1.83
_cell_volume                     4226.7(9)
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.781
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6875
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8454
_diffrn_reflns_theta_full        24
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+2.9573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                3254
_reflns_number_total             5039
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C7 H11 Al4 F N2 O16.50 P4'
_cod_database_code               4000411