A Simulation Study on the Topotactic Transformations from Aluminophosphate AlPO4-21 to AlPO4-25
Jiyang Li; Jihong Yu; Kaixue Wang; Guangshan Zhu; Ruren Xu; Inorganic Chemistry 40 (2001) 5812–5817; doi:10.1021/ic010292k

data_4320461
_publ_section_title
;
 A Simulation Study on the Topotactic Transformations from
 Aluminophosphate AlPO4-21 to AlPO4-25
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5812
_journal_page_last               5817
_journal_paper_doi               10.1021/ic010292k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         Al3P3O13H.C2NH8
_chemical_formula_sum            'C2 H9 Al3 N O13 P3'
_chemical_formula_weight         428.95
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.604(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6868(19)
_cell_length_b                   17.428(5)
_cell_length_c                   9.1589(17)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.34
_cell_volume                     1306.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2722
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1184
_reflns_number_total             1748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010292k.cif
_cod_data_source_block           lijy
_cod_original_cell_volume        1306.3(5)
_cod_database_code               4320461