Characterization of intra-framework and guest/host interactions in the AlPO~4~-15 molecular sieve by charge-density analysis
Aubert, Emmanuel; Porcher, Florence; Souhassou, Mohamed; Lecomte, Claude; Acta Crystallographica, Section B: Structural Science 59 (2003) 687–700; doi:10.1107/S0108768103017075

data_2104014
_publ_contact_author
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 Professor Lecomte Claude
 Laboratoire de Cristallographie et Mod\'elisation des Mat\'eriaux Min\'eraux
 et Biologiques (LCM^3^B), UMR n\% 7036,
 Universit\'e Henri Poincar\'e, Nancy 1, Facult\'e des Sciences,
 B.P. 239, 54506 Vandoeuvre l\`es Nancy CEDEX,
 France
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_publ_section_title
;
 Characterization of intra-framework and guest/host interactions
 in the AlPO~4~-15 molecular sieve by charge-density analysis
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              687
_journal_page_last               700
_journal_paper_doi               10.1107/S0108768103017075
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'H3 Al2 O10 P2, H4 N, H2 O'
_chemical_formula_structural     NH4AL2(OH)(H2O)(PO4)2,H20
_chemical_formula_sum            'Al2 H9 N O11 P2'
_chemical_formula_weight         314.98
_chemical_name_common            AlPO~4~-15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           in-house
_cell_angle_alpha                90.00
_cell_angle_beta                 103.580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5560(10)
_cell_length_b                   9.5630(10)
_cell_length_c                   9.6150(10)
_cell_measurement_temperature    115.0(10)
_cell_volume                     854.1(2)
_computing_cell_refinement       'HKL2000 (Otwinowski et al.,2000)'
_computing_data_collection       'Nonius Kappa'
_computing_data_reduction        'DREAD (Blessing,1989)'
_computing_structure_refinement  'MoPro (Guillot et al., 2001)'
_computing_structure_solution    'Nrcvax (Gabe et al., 1989)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            145662
_diffrn_reflns_theta_full        46
_diffrn_reflns_theta_max         49
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Absorb, (DeTitta, 1985)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       '12-faced polyhedron'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       870
_refine_ls_extinction_expression 'Becker & Coppens 1974'
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_all   1.652
_refine_ls_goodness_of_fit_ref   1.652
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         4725
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0102
_refine_ls_shift/su_max          0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0066
_refine_ls_wR_factor_ref         0.0066
_reflns_number_gt                8561
_reflns_number_total             8561
_reflns_threshold_expression     'I > 0 u(I)'
_cod_data_source_file            ck0023.cif
_cod_data_source_block           BDG2_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (66 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2104014