A novel open-framework aluminophosphate [AlP2O6(OH)2][H3O] containing propeller-like chiral motifs
Yan, Wenfu; Yu, Jihong; Shi, Zhan; Xu, Ruren; Chemical Communications  (2000) 1431–; doi:10.1039/b004200p

data_7111019
_publ_section_title
;
 A novel open-framework aluminophosphate [AlP2O6(OH)2][H3O] containing
 propeller-like chiral motifs
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1431
_journal_paper_doi               10.1039/b004200p
_journal_year                    2000
_chemical_formula_sum            'Al1.5 H7.5 O13.5 P3'
_chemical_formula_weight         356.94
_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                65.108(16)
_cell_angle_beta                 70.521(13)
_cell_angle_gamma                68.504(16)
_cell_formula_units_Z            2
_cell_length_a                   7.1177(18)
_cell_length_b                   8.6729(16)
_cell_length_c                   9.220(3)
_cell_measurement_temperature    293(2)
_cell_volume                     469.4(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 0.824
_diffrn_measured_fraction_theta_max 0.824
_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  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1114
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.859
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0667P)^2^+1.3544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                963
_reflns_number_total             1107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004200psup1.cif
_cod_data_source_block           yp-1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H7.50 Al1.50 O13.50 P3'
_cod_database_code               7111019