Synthesis of two new aluminophosphate based layered materials using Tet-A as a structure-directing agent
Wheatley, Paul S.; Love, Christopher J.; Morrison, John J.; Shannon, Ian J.; Morris, Russell E.; Journal of Materials Chemistry 12 (2002) 477–; doi:10.1039/b106005h

data_7204206
_publ_section_title
;
 Synthesis of two new aluminophosphate based layered materials using
 Tet-A as a structure-directing agent
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              477
_journal_paper_doi               10.1039/b106005h
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C16 H38 Al10 F2 N4 O40 P10'
_chemical_formula_weight         1544
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-10-26T14:24:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8349(3)
_cell_length_b                   9.6773(2)
_cell_length_c                   32.7691(6)
_cell_measurement_temperature    150(2)
_cell_volume                     5338.62(18)
_computing_cell_refinement       SAINT
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_type           'Monochromated X-ray synchrotron radiation'
_diffrn_radiation_wavelength     0.6887
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38169
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.272
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         14152
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1975P)^2^+13.5771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2858
_refine_ls_wR_factor_ref         0.2959
_reflns_number_gt                10471
_reflns_number_total             14152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106005h.txt
_cod_data_source_block           F,TetA-AlPO-1
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7204206